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BDBM50269439 CHEMBL4077048

SMILES: C[C@@H]1CN(CCN1c1nc(cc(=O)n1C)-c1ccncn1)c1ccc(Cl)cc1

InChI Key: InChIKey=VJJBCEKGAXKNSB-CQSZACIVSA-N

Data: 4 IC50

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 = 50269439   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50269439
PNG
(CHEMBL4077048)
Show SMILES C[C@@H]1CN(CCN1c1nc(cc(=O)n1C)-c1ccncn1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H21ClN6O/c1-14-12-26(16-5-3-15(21)4-6-16)9-10-27(14)20-24-18(11-19(28)25(20)2)17-7-8-22-13-23-17/h3-8,11,13-14H,9-10,12H2,1-2H3/t14-/m1/s1
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Article
PubMed
n/an/a 7.60E+3n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP2D6


Bioorg Med Chem Lett 27: 3733-3738 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.077
BindingDB Entry DOI: 10.7270/Q2XW4N9C
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50269439
PNG
(CHEMBL4077048)
Show SMILES C[C@@H]1CN(CCN1c1nc(cc(=O)n1C)-c1ccncn1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H21ClN6O/c1-14-12-26(16-5-3-15(21)4-6-16)9-10-27(14)20-24-18(11-19(28)25(20)2)17-7-8-22-13-23-17/h3-8,11,13-14H,9-10,12H2,1-2H3/t14-/m1/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2


Bioorg Med Chem Lett 27: 3733-3738 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.077
BindingDB Entry DOI: 10.7270/Q2XW4N9C
More data for this
Ligand-Target Pair
Axin-1/Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50269439
PNG
(CHEMBL4077048)
Show SMILES C[C@@H]1CN(CCN1c1nc(cc(=O)n1C)-c1ccncn1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H21ClN6O/c1-14-12-26(16-5-3-15(21)4-6-16)9-10-27(14)20-24-18(11-19(28)25(20)2)17-7-8-22-13-23-17/h3-8,11,13-14H,9-10,12H2,1-2H3/t14-/m1/s1
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Article
PubMed
n/an/a 1.20n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spect...


Bioorg Med Chem Lett 27: 3733-3738 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.077
BindingDB Entry DOI: 10.7270/Q2XW4N9C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50269439
PNG
(CHEMBL4077048)
Show SMILES C[C@@H]1CN(CCN1c1nc(cc(=O)n1C)-c1ccncn1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H21ClN6O/c1-14-12-26(16-5-3-15(21)4-6-16)9-10-27(14)20-24-18(11-19(28)25(20)2)17-7-8-22-13-23-17/h3-8,11,13-14H,9-10,12H2,1-2H3/t14-/m1/s1
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Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4


Bioorg Med Chem Lett 27: 3733-3738 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.077
BindingDB Entry DOI: 10.7270/Q2XW4N9C
More data for this
Ligand-Target Pair