BindingDB logo
myBDB logout

10 similar compounds to monomer 50192253

Compile data set for download or QSAR
Wt: 237.2
BDBM50190390
Wt: 477.5
BDBM50192243
Wt: 531.5
BDBM50192244
Wt: 427.5
BDBM50192245
Wt: 445.5
BDBM50192256
Wt: 495.5
BDBM50192247
Wt: 477.5
BDBM50192258
Wt: 463.5
BDBM50192259
Wt: 409.5
BDBM50192236
Wt: 478.5
BDBM50192251

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 50 hits for monomerid = 50190390,50192243,50192244,50192245,50192256,50192247,50192258,50192259,50192236,50192251   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192245
PNG
(CHEMBL3963783)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(F)cc3)C2)n1C
Show InChI InChI=1S/C22H26FN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)12-18(22)16-4-6-17(23)7-5-16/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22+/m0/s1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.525n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Antagonist activity at human dopamine D3 receptor expressed in CHO cell membranes after 90 mins in presence of quinelorane by [35S]-GTPgammaS binding...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192251
PNG
(CHEMBL3976319)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1cccs1
Show InChI InChI=1S/C23H25F3N4S2/c1-29-20(19-4-2-12-31-19)27-28-21(29)32-13-3-10-30-11-9-22(15-30)14-18(22)16-5-7-17(8-6-16)23(24,25)26/h2,4-8,12,18H,3,9-11,13-15H2,1H3/t18-,22+/m1/s1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.537n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Antagonist activity at human dopamine D3 receptor expressed in CHO cell membranes after 90 mins in presence of quinelorane by [35S]-GTPgammaS binding...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192251
PNG
(CHEMBL3976319)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1cccs1
Show InChI InChI=1S/C23H25F3N4S2/c1-29-20(19-4-2-12-31-19)27-28-21(29)32-13-3-10-30-11-9-22(15-30)14-18(22)16-5-7-17(8-6-16)23(24,25)26/h2,4-8,12,18H,3,9-11,13-15H2,1H3/t18-,22+/m1/s1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.603n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192245
PNG
(CHEMBL3963783)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(F)cc3)C2)n1C
Show InChI InChI=1S/C22H26FN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)12-18(22)16-4-6-17(23)7-5-16/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22+/m0/s1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.912n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192258
PNG
(CHEMBL3914195)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccccc3C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-5-9-31-10-8-22(13-31)12-18(22)16-6-3-4-7-17(16)23(24,25)26/h3-4,6-7,14,18H,5,8-13H2,1-2H3/t18-,22-/m0/s1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.5n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192243
PNG
(CHEMBL3978613)
Show SMILES Cc1cc(on1)-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-12-19(32-29-15)20-27-28-21(30(20)2)33-11-3-9-31-10-8-22(14-31)13-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,12,18H,3,8-11,13-14H2,1-2H3/t18-,22+/m1/s1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.70n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192247
PNG
(CHEMBL3935776)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3F)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H25F4N5OS/c1-14-19(33-13-28-14)20-29-30-21(31(20)2)34-9-3-7-32-8-6-22(12-32)11-17(22)16-5-4-15(10-18(16)24)23(25,26)27/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3/t17-,22-/m0/s1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.20n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192247
PNG
(CHEMBL3935776)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3F)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H25F4N5OS/c1-14-19(33-13-28-14)20-29-30-21(31(20)2)34-9-3-7-32-8-6-22(12-32)11-17(22)16-5-4-15(10-18(16)24)23(25,26)27/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3/t17-,22-/m0/s1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
9.30n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192236
PNG
(CHEMBL3913062)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccccc3)C2)n1C
Show InChI InChI=1S/C22H27N5OS/c1-16-19(28-15-23-16)20-24-25-21(26(20)2)29-12-6-10-27-11-9-22(14-27)13-18(22)17-7-4-3-5-8-17/h3-5,7-8,15,18H,6,9-14H2,1-2H3/t18-,22+/m1/s1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
18n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192259
PNG
(CHEMBL3953365)
Show SMILES Cc1ncoc1-c1nnc(SCCN2CC[C@@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C22H24F3N5OS/c1-14-18(31-13-26-14)19-27-28-20(29(19)2)32-10-9-30-8-7-21(12-30)11-17(21)15-3-5-16(6-4-15)22(23,24)25/h3-6,13,17H,7-12H2,1-2H3/t17-,21-/m1/s1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
22n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192256
PNG
(CHEMBL3908548)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(F)cc3F)C2)n1C
Show InChI InChI=1S/C22H25F2N5OS/c1-14-19(30-13-25-14)20-26-27-21(28(20)2)31-9-3-7-29-8-6-22(12-29)11-17(22)16-5-4-15(23)10-18(16)24/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3/t17-,22-/m0/s1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
25n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192256
PNG
(CHEMBL3908548)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(F)cc3F)C2)n1C
Show InChI InChI=1S/C22H25F2N5OS/c1-14-19(30-13-25-14)20-26-27-21(28(20)2)31-9-3-7-29-8-6-22(12-29)11-17(22)16-5-4-15(23)10-18(16)24/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3/t17-,22-/m0/s1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
35n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192244
PNG
(CHEMBL3964649)
Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(O)=O
Show InChI InChI=1S/C26H28F3N5O2S/c1-16-19(8-9-21(30-16)23(35)36)22-31-32-24(33(22)2)37-13-3-11-34-12-10-25(15-34)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H,35,36)/t20-,25+/m1/s1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
36n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192245
PNG
(CHEMBL3963783)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(F)cc3)C2)n1C
Show InChI InChI=1S/C22H26FN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)12-18(22)16-4-6-17(23)7-5-16/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
58n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Antagonist activity at human dopamine D2L receptor expressed in CHO cells coexpressing Galpha16 assessed as inhibition of dopamine-induced Ca2+ stimu...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192258
PNG
(CHEMBL3914195)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccccc3C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-5-9-31-10-8-22(13-31)12-18(22)16-6-3-4-7-17(16)23(24,25)26/h3-4,6-7,14,18H,5,8-13H2,1-2H3/t18-,22-/m0/s1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
89n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192258
PNG
(CHEMBL3914195)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccccc3C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-5-9-31-10-8-22(13-31)12-18(22)16-6-3-4-7-17(16)23(24,25)26/h3-4,6-7,14,18H,5,8-13H2,1-2H3/t18-,22-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
123n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192251
PNG
(CHEMBL3976319)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1cccs1
Show InChI InChI=1S/C23H25F3N4S2/c1-29-20(19-4-2-12-31-19)27-28-21(29)32-13-3-10-30-11-9-22(15-30)14-18(22)16-5-7-17(8-6-16)23(24,25)26/h2,4-8,12,18H,3,9-11,13-15H2,1H3/t18-,22+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
162n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Antagonist activity at human dopamine D2L receptor expressed in CHO cells coexpressing Galpha16 assessed as inhibition of dopamine-induced Ca2+ stimu...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192245
PNG
(CHEMBL3963783)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(F)cc3)C2)n1C
Show InChI InChI=1S/C22H26FN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)12-18(22)16-4-6-17(23)7-5-16/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
240n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192247
PNG
(CHEMBL3935776)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3F)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H25F4N5OS/c1-14-19(33-13-28-14)20-29-30-21(31(20)2)34-9-3-7-32-8-6-22(12-32)11-17(22)16-5-4-15(10-18(16)24)23(25,26)27/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3/t17-,22-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
309n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192247
PNG
(CHEMBL3935776)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3F)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H25F4N5OS/c1-14-19(33-13-28-14)20-29-30-21(31(20)2)34-9-3-7-32-8-6-22(12-32)11-17(22)16-5-4-15(10-18(16)24)23(25,26)27/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3/t17-,22-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
316n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192251
PNG
(CHEMBL3976319)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1cccs1
Show InChI InChI=1S/C23H25F3N4S2/c1-29-20(19-4-2-12-31-19)27-28-21(29)32-13-3-10-30-11-9-22(15-30)14-18(22)16-5-7-17(8-6-16)23(24,25)26/h2,4-8,12,18H,3,9-11,13-15H2,1H3/t18-,22+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
347n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192243
PNG
(CHEMBL3978613)
Show SMILES Cc1cc(on1)-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-12-19(32-29-15)20-27-28-21(30(20)2)33-11-3-9-31-10-8-22(14-31)13-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,12,18H,3,8-11,13-14H2,1-2H3/t18-,22+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
525n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192256
PNG
(CHEMBL3908548)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(F)cc3F)C2)n1C
Show InChI InChI=1S/C22H25F2N5OS/c1-14-19(30-13-25-14)20-26-27-21(28(20)2)31-9-3-7-29-8-6-22(12-29)11-17(22)16-5-4-15(23)10-18(16)24/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3/t17-,22-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
537n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192256
PNG
(CHEMBL3908548)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(F)cc3F)C2)n1C
Show InChI InChI=1S/C22H25F2N5OS/c1-14-19(30-13-25-14)20-26-27-21(28(20)2)31-9-3-7-29-8-6-22(12-29)11-17(22)16-5-4-15(23)10-18(16)24/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3/t17-,22-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
676n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192258
PNG
(CHEMBL3914195)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccccc3C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-5-9-31-10-8-22(13-31)12-18(22)16-6-3-4-7-17(16)23(24,25)26/h3-4,6-7,14,18H,5,8-13H2,1-2H3/t18-,22-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
724n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192259
PNG
(CHEMBL3953365)
Show SMILES Cc1ncoc1-c1nnc(SCCN2CC[C@@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C22H24F3N5OS/c1-14-18(31-13-26-14)19-27-28-20(29(19)2)32-10-9-30-8-7-21(12-30)11-17(21)15-3-5-16(6-4-15)22(23,24)25/h3-6,13,17H,7-12H2,1-2H3/t17-,21-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
794n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192236
PNG
(CHEMBL3913062)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccccc3)C2)n1C
Show InChI InChI=1S/C22H27N5OS/c1-16-19(28-15-23-16)20-24-25-21(26(20)2)29-12-6-10-27-11-9-22(14-27)13-18(22)17-7-4-3-5-8-17/h3-5,7-8,15,18H,6,9-14H2,1-2H3/t18-,22+/m1/s1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
794n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192236
PNG
(CHEMBL3913062)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccccc3)C2)n1C
Show InChI InChI=1S/C22H27N5OS/c1-16-19(28-15-23-16)20-24-25-21(26(20)2)29-12-6-10-27-11-9-22(14-27)13-18(22)17-7-4-3-5-8-17/h3-5,7-8,15,18H,6,9-14H2,1-2H3/t18-,22+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
933n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens (Human))
BDBM50190390
PNG
(CHEMBL3828444)
Show SMILES Oc1cc(nn1-c1ccccn1)-c1ccccc1
Show InChI InChI=1S/C14H11N3O/c18-14-10-12(11-6-2-1-3-7-11)16-17(14)13-8-4-5-9-15-13/h1-10,18H
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.45E+3n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay


Bioorg Med Chem 24: 4144-4151 (2016)


Article DOI: 10.1016/j.bmc.2016.06.056
BindingDB Entry DOI: 10.7270/Q2XK8HHT
More data for this
Ligand-Target Pair
NADPH oxidase 4


(Homo sapiens (Human))
BDBM50190390
PNG
(CHEMBL3828444)
Show SMILES Oc1cc(nn1-c1ccccn1)-c1ccccc1
Show InChI InChI=1S/C14H11N3O/c18-14-10-12(11-6-2-1-3-7-11)16-17(14)13-8-4-5-9-15-13/h1-10,18H
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.12E+3n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay


Bioorg Med Chem 24: 4144-4151 (2016)


Article DOI: 10.1016/j.bmc.2016.06.056
BindingDB Entry DOI: 10.7270/Q2XK8HHT
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192244
PNG
(CHEMBL3964649)
Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(O)=O
Show InChI InChI=1S/C26H28F3N5O2S/c1-16-19(8-9-21(30-16)23(35)36)22-31-32-24(33(22)2)37-13-3-11-34-12-10-25(15-34)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H,35,36)/t20-,25+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
7.59E+3n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192236
PNG
(CHEMBL3913062)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccccc3)C2)n1C
Show InChI InChI=1S/C22H27N5OS/c1-16-19(28-15-23-16)20-24-25-21(26(20)2)29-12-6-10-27-11-9-22(14-27)13-18(22)17-7-4-3-5-8-17/h3-5,7-8,15,18H,6,9-14H2,1-2H3/t18-,22+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.70E+4n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50192244
PNG
(CHEMBL3964649)
Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(O)=O
Show InChI InChI=1S/C26H28F3N5O2S/c1-16-19(8-9-21(30-16)23(35)36)22-31-32-24(33(22)2)37-13-3-11-34-12-10-25(15-34)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H,35,36)/t20-,25+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.80E+4n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in microsomes using MMC as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50192245
PNG
(CHEMBL3963783)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(F)cc3)C2)n1C
Show InChI InChI=1S/C22H26FN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)12-18(22)16-4-6-17(23)7-5-16/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.70E+4n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 expressed in microsomes using FCA as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192259
PNG
(CHEMBL3953365)
Show SMILES Cc1ncoc1-c1nnc(SCCN2CC[C@@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C22H24F3N5OS/c1-14-18(31-13-26-14)19-27-28-20(29(19)2)32-10-9-30-8-7-21(12-30)11-17(21)15-3-5-16(6-4-15)22(23,24)25/h3-6,13,17H,7-12H2,1-2H3/t17-,21-/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 135n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192236
PNG
(CHEMBL3913062)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccccc3)C2)n1C
Show InChI InChI=1S/C22H27N5OS/c1-16-19(28-15-23-16)20-24-25-21(26(20)2)29-12-6-10-27-11-9-22(14-27)13-18(22)17-7-4-3-5-8-17/h3-5,7-8,15,18H,6,9-14H2,1-2H3/t18-,22+/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.68E+3n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192258
PNG
(CHEMBL3914195)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccccc3C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-5-9-31-10-8-22(13-31)12-18(22)16-6-3-4-7-17(16)23(24,25)26/h3-4,6-7,14,18H,5,8-13H2,1-2H3/t18-,22-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.95E+3n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50192245
PNG
(CHEMBL3963783)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(F)cc3)C2)n1C
Show InChI InChI=1S/C22H26FN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)12-18(22)16-4-6-17(23)7-5-16/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.70E+4n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 expressed in microsomes using BMC as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50192245
PNG
(CHEMBL3963783)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(F)cc3)C2)n1C
Show InChI InChI=1S/C22H26FN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)12-18(22)16-4-6-17(23)7-5-16/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.40E+3n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in microsomes using 7BQ as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192251
PNG
(CHEMBL3976319)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1cccs1
Show InChI InChI=1S/C23H25F3N4S2/c1-29-20(19-4-2-12-31-19)27-28-21(29)32-13-3-10-30-11-9-22(15-30)14-18(22)16-5-7-17(8-6-16)23(24,25)26/h2,4-8,12,18H,3,9-11,13-15H2,1H3/t18-,22+/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>100n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50192245
PNG
(CHEMBL3963783)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(F)cc3)C2)n1C
Show InChI InChI=1S/C22H26FN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)12-18(22)16-4-6-17(23)7-5-16/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 700n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in microsomes using MMC as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50192245
PNG
(CHEMBL3963783)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(F)cc3)C2)n1C
Show InChI InChI=1S/C22H26FN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)12-18(22)16-4-6-17(23)7-5-16/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.70E+4n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in microsomes using ER as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192247
PNG
(CHEMBL3935776)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(cc3F)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H25F4N5OS/c1-14-19(33-13-28-14)20-29-30-21(31(20)2)34-9-3-7-32-8-6-22(12-32)11-17(22)16-5-4-15(10-18(16)24)23(25,26)27/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3/t17-,22-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 251n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192245
PNG
(CHEMBL3963783)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(F)cc3)C2)n1C
Show InChI InChI=1S/C22H26FN5OS/c1-15-19(29-14-24-15)20-25-26-21(27(20)2)30-11-3-9-28-10-8-22(13-28)12-18(22)16-4-6-17(23)7-5-16/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 603n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192244
PNG
(CHEMBL3964649)
Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(O)=O
Show InChI InChI=1S/C26H28F3N5O2S/c1-16-19(8-9-21(30-16)23(35)36)22-31-32-24(33(22)2)37-13-3-11-34-12-10-25(15-34)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H,35,36)/t20-,25+/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50192244
PNG
(CHEMBL3964649)
Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(O)=O
Show InChI InChI=1S/C26H28F3N5O2S/c1-16-19(8-9-21(30-16)23(35)36)22-31-32-24(33(22)2)37-13-3-11-34-12-10-25(15-34)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H,35,36)/t20-,25+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.80E+4n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 expressed in microsomes using BMC as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192243
PNG
(CHEMBL3978613)
Show SMILES Cc1cc(on1)-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C
Show InChI InChI=1S/C23H26F3N5OS/c1-15-12-19(32-29-15)20-27-28-21(30(20)2)33-11-3-9-31-10-8-22(14-31)13-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,12,18H,3,8-11,13-14H2,1-2H3/t18-,22+/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 204n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50192244
PNG
(CHEMBL3964649)
Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(O)=O
Show InChI InChI=1S/C26H28F3N5O2S/c1-16-19(8-9-21(30-16)23(35)36)22-31-32-24(33(22)2)37-13-3-11-34-12-10-25(15-34)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H,35,36)/t20-,25+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.80E+4n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in microsomes using DEF as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50192244
PNG
(CHEMBL3964649)
Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(O)=O
Show InChI InChI=1S/C26H28F3N5O2S/c1-16-19(8-9-21(30-16)23(35)36)22-31-32-24(33(22)2)37-13-3-11-34-12-10-25(15-34)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H,35,36)/t20-,25+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.80E+4n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 expressed in microsomes using FCA as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50192244
PNG
(CHEMBL3964649)
Show SMILES Cc1nc(ccc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C)C(O)=O
Show InChI InChI=1S/C26H28F3N5O2S/c1-16-19(8-9-21(30-16)23(35)36)22-31-32-24(33(22)2)37-13-3-11-34-12-10-25(15-34)14-20(25)17-4-6-18(7-5-17)26(27,28)29/h4-9,20H,3,10-15H2,1-2H3,(H,35,36)/t20-,25+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.80E+4n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in microsomes using ER as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair