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BDBM50236225 CHEMBL4074744

SMILES: Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c2ccc(F)c(Br)c2)n2ncnc2n1

InChI Key: InChIKey=TTWAYHJJEHLVNR-LBPRGKRZSA-N

Data: 11 IC50  1 EC50

PDB links: 2 PDB IDs match 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 12 hits for monomerid = 50236225   
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-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50236225
PNG
(CHEMBL4074744)
Show SMILES Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c2ccc(F)c(Br)c2)n2ncnc2n1
Show InChI InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of PDE4D3 (unknown origin) using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mi...


J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50236225
PNG
(CHEMBL4074744)
Show SMILES Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c2ccc(F)c(Br)c2)n2ncnc2n1
Show InChI InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of PDE10A1 (unknown origin) using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 m...


J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50236225
PNG
(CHEMBL4074744)
Show SMILES Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c2ccc(F)c(Br)c2)n2ncnc2n1
Show InChI InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length N-terminal GST-tagged PDE9A2 expressed in Baculovirus infected Sf9 insect cells using cGMP as substrate


J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
Phosphodiesterase 11A


(Homo sapiens (Human))
BDBM50236225
PNG
(CHEMBL4074744)
Show SMILES Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c2ccc(F)c(Br)c2)n2ncnc2n1
Show InChI InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length N-terminal GST-tagged PDE11A4 expressed in Baculovirus infected Sf9 insect cells using cAMP as substrate


J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
Phosphodiesterase 2A


(Rattus norvegicus)
BDBM50236225
PNG
(CHEMBL4074744)
Show SMILES Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c2ccc(F)c(Br)c2)n2ncnc2n1
Show InChI InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
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n/an/an/an/a 670n/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of PDE2a in rat primary cortical neurons assessed as increase in Bay 41-8543-stimulated intracellular cGMP level preincubated for 30 mins ...


J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 3 and 5 (PDE3 and PDE5)


(Homo sapiens (Human))
BDBM50236225
PNG
(CHEMBL4074744)
Show SMILES Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c2ccc(F)c(Br)c2)n2ncnc2n1
Show InChI InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonistic activity evaluated in CHO(Chinese hamster ovary) cells expressing mGluR2 receptor


J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
Phosphodiesterase 8


(Homo sapiens (Human))
BDBM50236225
PNG
(CHEMBL4074744)
Show SMILES Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c2ccc(F)c(Br)c2)n2ncnc2n1
Show InChI InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length N-terminal GST-tagged PDE8A1 expressed in Baculovirus infected Sf9 insect cells using cAMP as substrate


J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50236225
PNG
(CHEMBL4074744)
Show SMILES Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c2ccc(F)c(Br)c2)n2ncnc2n1
Show InChI InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of PDE7A (unknown origin) using fluorescently labeled cAMP as substrate


J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
Phosphodiesterase 6C (PDE6C)


(Homo sapiens (Human))
BDBM50236225
PNG
(CHEMBL4074744)
Show SMILES Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c2ccc(F)c(Br)c2)n2ncnc2n1
Show InChI InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of PDE6C (unknown origin) expressed in Baculovirus infected Sf9 insect cells using cGMP as substrate


J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
Phosphodiesterase 2 and 5 (PDE2 and PDE5)


(Homo sapiens (Human))
BDBM50236225
PNG
(CHEMBL4074744)
Show SMILES Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c2ccc(F)c(Br)c2)n2ncnc2n1
Show InChI InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of PDE5A1 (unknown origin) expressed in Baculovirus infected Sf9 insect cells using fluorescently labeled cGMP as substrate by fluorescenc...


J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM50236225
PNG
(CHEMBL4074744)
Show SMILES Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c2ccc(F)c(Br)c2)n2ncnc2n1
Show InChI InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of PDE1B (unknown origin) using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 min...


J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50236225
PNG
(CHEMBL4074744)
Show SMILES Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c2ccc(F)c(Br)c2)n2ncnc2n1
Show InChI InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured ...


J Med Chem 60: 2037-2051 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01793
BindingDB Entry DOI: 10.7270/Q2Q242GF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)