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BDBM50343939 (S)-2-(6-hydroxy-6-methylheptan-2-ylamino)-4-methyl-6-(5-methyl-1H-pyrazol-3-ylamino)nicotinonitrile::CHEMBL1778663

SMILES: C[C@@H](CCCC(C)(C)O)Nc1nc(Nc2cc(C)n[nH]2)cc(C)c1C#N

InChI Key: InChIKey=XHHRGYCOEVNAKV-ZDUSSCGKSA-N

Data: 2 KI  5 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 7 hits for monomerid = 50343939   
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
Aurora kinase A


(Homo sapiens (Human))
BDBM50343939
PNG
((S)-2-(6-hydroxy-6-methylheptan-2-ylamino)-4-methy...)
Show SMILES C[C@@H](CCCC(C)(C)O)Nc1nc(Nc2cc(C)n[nH]2)cc(C)c1C#N
Show InChI InChI=1S/C19H28N6O/c1-12-9-16(22-17-10-14(3)24-25-17)23-18(15(12)11-20)21-13(2)7-6-8-19(4,5)26/h9-10,13,26H,6-8H2,1-5H3,(H3,21,22,23,24,25)/t13-/m0/s1
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0.590n/an/an/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of aurora A


Bioorg Med Chem Lett 20: 4709-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.119
BindingDB Entry DOI: 10.7270/Q2RF5VC3
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50343939
PNG
((S)-2-(6-hydroxy-6-methylheptan-2-ylamino)-4-methy...)
Show SMILES C[C@@H](CCCC(C)(C)O)Nc1nc(Nc2cc(C)n[nH]2)cc(C)c1C#N
Show InChI InChI=1S/C19H28N6O/c1-12-9-16(22-17-10-14(3)24-25-17)23-18(15(12)11-20)21-13(2)7-6-8-19(4,5)26/h9-10,13,26H,6-8H2,1-5H3,(H3,21,22,23,24,25)/t13-/m0/s1
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<1n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50343939
PNG
((S)-2-(6-hydroxy-6-methylheptan-2-ylamino)-4-methy...)
Show SMILES C[C@@H](CCCC(C)(C)O)Nc1nc(Nc2cc(C)n[nH]2)cc(C)c1C#N
Show InChI InChI=1S/C19H28N6O/c1-12-9-16(22-17-10-14(3)24-25-17)23-18(15(12)11-20)21-13(2)7-6-8-19(4,5)26/h9-10,13,26H,6-8H2,1-5H3,(H3,21,22,23,24,25)/t13-/m0/s1
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n/an/a<400n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50343939
PNG
((S)-2-(6-hydroxy-6-methylheptan-2-ylamino)-4-methy...)
Show SMILES C[C@@H](CCCC(C)(C)O)Nc1nc(Nc2cc(C)n[nH]2)cc(C)c1C#N
Show InChI InChI=1S/C19H28N6O/c1-12-9-16(22-17-10-14(3)24-25-17)23-18(15(12)11-20)21-13(2)7-6-8-19(4,5)26/h9-10,13,26H,6-8H2,1-5H3,(H3,21,22,23,24,25)/t13-/m0/s1
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n/an/a 5.50E+4n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50343939
PNG
((S)-2-(6-hydroxy-6-methylheptan-2-ylamino)-4-methy...)
Show SMILES C[C@@H](CCCC(C)(C)O)Nc1nc(Nc2cc(C)n[nH]2)cc(C)c1C#N
Show InChI InChI=1S/C19H28N6O/c1-12-9-16(22-17-10-14(3)24-25-17)23-18(15(12)11-20)21-13(2)7-6-8-19(4,5)26/h9-10,13,26H,6-8H2,1-5H3,(H3,21,22,23,24,25)/t13-/m0/s1
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n/an/a<5.00E+4n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50343939
PNG
((S)-2-(6-hydroxy-6-methylheptan-2-ylamino)-4-methy...)
Show SMILES C[C@@H](CCCC(C)(C)O)Nc1nc(Nc2cc(C)n[nH]2)cc(C)c1C#N
Show InChI InChI=1S/C19H28N6O/c1-12-9-16(22-17-10-14(3)24-25-17)23-18(15(12)11-20)21-13(2)7-6-8-19(4,5)26/h9-10,13,26H,6-8H2,1-5H3,(H3,21,22,23,24,25)/t13-/m0/s1
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n/an/a 9.30E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50343939
PNG
((S)-2-(6-hydroxy-6-methylheptan-2-ylamino)-4-methy...)
Show SMILES C[C@@H](CCCC(C)(C)O)Nc1nc(Nc2cc(C)n[nH]2)cc(C)c1C#N
Show InChI InChI=1S/C19H28N6O/c1-12-9-16(22-17-10-14(3)24-25-17)23-18(15(12)11-20)21-13(2)7-6-8-19(4,5)26/h9-10,13,26H,6-8H2,1-5H3,(H3,21,22,23,24,25)/t13-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair