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BDBM50124629 CHEMBL3622879

SMILES: Cc1nc(C)c(CNc2nc(nc(Cl)c2C)C2CC2)s1

InChI Key: InChIKey=BKAQDKUFAULKQY-UHFFFAOYSA-N

Data: 1 KI  2 IC50  1 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50124629   
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
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50124629
PNG
(CHEMBL3622879)
Show SMILES Cc1nc(C)c(CNc2nc(nc(Cl)c2C)C2CC2)s1
Show InChI InChI=1S/C14H17ClN4S/c1-7-12(15)18-14(10-4-5-10)19-13(7)16-6-11-8(2)17-9(3)20-11/h10H,4-6H2,1-3H3,(H,16,18,19)
PDB
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PC sid
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PDB
Article
PubMed
4.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay


J Med Chem 58: 7888-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00983
BindingDB Entry DOI: 10.7270/Q26Q202C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50124629
PNG
(CHEMBL3622879)
Show SMILES Cc1nc(C)c(CNc2nc(nc(Cl)c2C)C2CC2)s1
Show InChI InChI=1S/C14H17ClN4S/c1-7-12(15)18-14(10-4-5-10)19-13(7)16-6-11-8(2)17-9(3)20-11/h10H,4-6H2,1-3H3,(H,16,18,19)
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PubMed
n/an/a 1.70E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 126-32 (2016)


BindingDB Entry DOI: 10.7270/Q2NP27FW
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50124629
PNG
(CHEMBL3622879)
Show SMILES Cc1nc(C)c(CNc2nc(nc(Cl)c2C)C2CC2)s1
Show InChI InChI=1S/C14H17ClN4S/c1-7-12(15)18-14(10-4-5-10)19-13(7)16-6-11-8(2)17-9(3)20-11/h10H,4-6H2,1-3H3,(H,16,18,19)
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PubMed
n/an/a 8.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 26: 126-32 (2016)


BindingDB Entry DOI: 10.7270/Q2NP27FW
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50124629
PNG
(CHEMBL3622879)
Show SMILES Cc1nc(C)c(CNc2nc(nc(Cl)c2C)C2CC2)s1
Show InChI InChI=1S/C14H17ClN4S/c1-7-12(15)18-14(10-4-5-10)19-13(7)16-6-11-8(2)17-9(3)20-11/h10H,4-6H2,1-3H3,(H,16,18,19)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PubMed
n/an/an/an/a 1.90E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activation of PXR (unknown origin)


Bioorg Med Chem Lett 26: 126-32 (2016)


BindingDB Entry DOI: 10.7270/Q2NP27FW
More data for this
Ligand-Target Pair