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BDBM50336315 CHEMBL1667948::trans-4-(8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl)-N-(1H-benzo[d]imidazol-2-yl)cyclohexanecarboxamide

SMILES: Nc1nccn2c(nc(-c3ccc4ccc(nc4c3F)-c3ccccc3)c12)[C@H]1CC[C@@H](CC1)C(=O)Nc1nc2ccccc2[nH]1

InChI Key: InChIKey=ZBWFGEZHUGGSNJ-YHBQERECSA-N

Data: 6 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 6 hits for monomerid = 50336315   
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50336315
PNG
(CHEMBL1667948 | trans-4-(8-amino-1-(8-fluoro-2-phe...)
Show SMILES Nc1nccn2c(nc(-c3ccc4ccc(nc4c3F)-c3ccccc3)c12)[C@H]1CC[C@@H](CC1)C(=O)Nc1nc2ccccc2[nH]1 |r,wU:27.31,wD:30.38,(-9.22,-32.11,;-9.21,-33.66,;-10.54,-34.43,;-10.55,-35.97,;-9.21,-36.74,;-7.87,-35.96,;-6.4,-36.43,;-5.5,-35.18,;-6.41,-33.93,;-5.64,-32.61,;-6.41,-31.28,;-5.64,-29.95,;-4.09,-29.94,;-3.33,-28.62,;-1.8,-28.61,;-1.03,-29.95,;-1.8,-31.28,;-3.33,-31.27,;-4.1,-32.61,;-3.33,-33.95,;.51,-29.95,;1.28,-31.28,;2.82,-31.28,;3.59,-29.95,;2.81,-28.61,;1.27,-28.62,;-7.88,-34.42,;-5.91,-37.9,;-4.4,-38.2,;-3.92,-39.67,;-4.95,-40.82,;-6.46,-40.5,;-6.94,-39.04,;-4.47,-42.28,;-5.26,-43.61,;-2.93,-42.3,;-2.15,-40.97,;-2.75,-39.55,;-1.6,-38.53,;-1.58,-37,;-.25,-36.25,;1.08,-37.03,;1.06,-38.56,;-.27,-39.31,;-.61,-40.82,)|
Show InChI InChI=1S/C35H29FN8O/c36-28-24(16-14-21-15-17-25(39-29(21)28)20-6-2-1-3-7-20)30-31-32(37)38-18-19-44(31)33(42-30)22-10-12-23(13-11-22)34(45)43-35-40-26-8-4-5-9-27(26)41-35/h1-9,14-19,22-23H,10-13H2,(H2,37,38)(H2,40,41,43,45)/t22-,23-
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OSI Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 21: 1176-80 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.094
BindingDB Entry DOI: 10.7270/Q2J103DJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50336315
PNG
(CHEMBL1667948 | trans-4-(8-amino-1-(8-fluoro-2-phe...)
Show SMILES Nc1nccn2c(nc(-c3ccc4ccc(nc4c3F)-c3ccccc3)c12)[C@H]1CC[C@@H](CC1)C(=O)Nc1nc2ccccc2[nH]1 |r,wU:27.31,wD:30.38,(-9.22,-32.11,;-9.21,-33.66,;-10.54,-34.43,;-10.55,-35.97,;-9.21,-36.74,;-7.87,-35.96,;-6.4,-36.43,;-5.5,-35.18,;-6.41,-33.93,;-5.64,-32.61,;-6.41,-31.28,;-5.64,-29.95,;-4.09,-29.94,;-3.33,-28.62,;-1.8,-28.61,;-1.03,-29.95,;-1.8,-31.28,;-3.33,-31.27,;-4.1,-32.61,;-3.33,-33.95,;.51,-29.95,;1.28,-31.28,;2.82,-31.28,;3.59,-29.95,;2.81,-28.61,;1.27,-28.62,;-7.88,-34.42,;-5.91,-37.9,;-4.4,-38.2,;-3.92,-39.67,;-4.95,-40.82,;-6.46,-40.5,;-6.94,-39.04,;-4.47,-42.28,;-5.26,-43.61,;-2.93,-42.3,;-2.15,-40.97,;-2.75,-39.55,;-1.6,-38.53,;-1.58,-37,;-.25,-36.25,;1.08,-37.03,;1.06,-38.56,;-.27,-39.31,;-.61,-40.82,)|
Show InChI InChI=1S/C35H29FN8O/c36-28-24(16-14-21-15-17-25(39-29(21)28)20-6-2-1-3-7-20)30-31-32(37)38-18-19-44(31)33(42-30)22-10-12-23(13-11-22)34(45)43-35-40-26-8-4-5-9-27(26)41-35/h1-9,14-19,22-23H,10-13H2,(H2,37,38)(H2,40,41,43,45)/t22-,23-
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OSI Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 21: 1176-80 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.094
BindingDB Entry DOI: 10.7270/Q2J103DJ
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50336315
PNG
(CHEMBL1667948 | trans-4-(8-amino-1-(8-fluoro-2-phe...)
Show SMILES Nc1nccn2c(nc(-c3ccc4ccc(nc4c3F)-c3ccccc3)c12)[C@H]1CC[C@@H](CC1)C(=O)Nc1nc2ccccc2[nH]1 |r,wU:27.31,wD:30.38,(-9.22,-32.11,;-9.21,-33.66,;-10.54,-34.43,;-10.55,-35.97,;-9.21,-36.74,;-7.87,-35.96,;-6.4,-36.43,;-5.5,-35.18,;-6.41,-33.93,;-5.64,-32.61,;-6.41,-31.28,;-5.64,-29.95,;-4.09,-29.94,;-3.33,-28.62,;-1.8,-28.61,;-1.03,-29.95,;-1.8,-31.28,;-3.33,-31.27,;-4.1,-32.61,;-3.33,-33.95,;.51,-29.95,;1.28,-31.28,;2.82,-31.28,;3.59,-29.95,;2.81,-28.61,;1.27,-28.62,;-7.88,-34.42,;-5.91,-37.9,;-4.4,-38.2,;-3.92,-39.67,;-4.95,-40.82,;-6.46,-40.5,;-6.94,-39.04,;-4.47,-42.28,;-5.26,-43.61,;-2.93,-42.3,;-2.15,-40.97,;-2.75,-39.55,;-1.6,-38.53,;-1.58,-37,;-.25,-36.25,;1.08,-37.03,;1.06,-38.56,;-.27,-39.31,;-.61,-40.82,)|
Show InChI InChI=1S/C35H29FN8O/c36-28-24(16-14-21-15-17-25(39-29(21)28)20-6-2-1-3-7-20)30-31-32(37)38-18-19-44(31)33(42-30)22-10-12-23(13-11-22)34(45)43-35-40-26-8-4-5-9-27(26)41-35/h1-9,14-19,22-23H,10-13H2,(H2,37,38)(H2,40,41,43,45)/t22-,23-
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n/an/a 6n/an/an/an/an/an/a



OSI Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay


Bioorg Med Chem Lett 21: 1176-80 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.094
BindingDB Entry DOI: 10.7270/Q2J103DJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50336315
PNG
(CHEMBL1667948 | trans-4-(8-amino-1-(8-fluoro-2-phe...)
Show SMILES Nc1nccn2c(nc(-c3ccc4ccc(nc4c3F)-c3ccccc3)c12)[C@H]1CC[C@@H](CC1)C(=O)Nc1nc2ccccc2[nH]1 |r,wU:27.31,wD:30.38,(-9.22,-32.11,;-9.21,-33.66,;-10.54,-34.43,;-10.55,-35.97,;-9.21,-36.74,;-7.87,-35.96,;-6.4,-36.43,;-5.5,-35.18,;-6.41,-33.93,;-5.64,-32.61,;-6.41,-31.28,;-5.64,-29.95,;-4.09,-29.94,;-3.33,-28.62,;-1.8,-28.61,;-1.03,-29.95,;-1.8,-31.28,;-3.33,-31.27,;-4.1,-32.61,;-3.33,-33.95,;.51,-29.95,;1.28,-31.28,;2.82,-31.28,;3.59,-29.95,;2.81,-28.61,;1.27,-28.62,;-7.88,-34.42,;-5.91,-37.9,;-4.4,-38.2,;-3.92,-39.67,;-4.95,-40.82,;-6.46,-40.5,;-6.94,-39.04,;-4.47,-42.28,;-5.26,-43.61,;-2.93,-42.3,;-2.15,-40.97,;-2.75,-39.55,;-1.6,-38.53,;-1.58,-37,;-.25,-36.25,;1.08,-37.03,;1.06,-38.56,;-.27,-39.31,;-.61,-40.82,)|
Show InChI InChI=1S/C35H29FN8O/c36-28-24(16-14-21-15-17-25(39-29(21)28)20-6-2-1-3-7-20)30-31-32(37)38-18-19-44(31)33(42-30)22-10-12-23(13-11-22)34(45)43-35-40-26-8-4-5-9-27(26)41-35/h1-9,14-19,22-23H,10-13H2,(H2,37,38)(H2,40,41,43,45)/t22-,23-
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OSI Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 21: 1176-80 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.094
BindingDB Entry DOI: 10.7270/Q2J103DJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50336315
PNG
(CHEMBL1667948 | trans-4-(8-amino-1-(8-fluoro-2-phe...)
Show SMILES Nc1nccn2c(nc(-c3ccc4ccc(nc4c3F)-c3ccccc3)c12)[C@H]1CC[C@@H](CC1)C(=O)Nc1nc2ccccc2[nH]1 |r,wU:27.31,wD:30.38,(-9.22,-32.11,;-9.21,-33.66,;-10.54,-34.43,;-10.55,-35.97,;-9.21,-36.74,;-7.87,-35.96,;-6.4,-36.43,;-5.5,-35.18,;-6.41,-33.93,;-5.64,-32.61,;-6.41,-31.28,;-5.64,-29.95,;-4.09,-29.94,;-3.33,-28.62,;-1.8,-28.61,;-1.03,-29.95,;-1.8,-31.28,;-3.33,-31.27,;-4.1,-32.61,;-3.33,-33.95,;.51,-29.95,;1.28,-31.28,;2.82,-31.28,;3.59,-29.95,;2.81,-28.61,;1.27,-28.62,;-7.88,-34.42,;-5.91,-37.9,;-4.4,-38.2,;-3.92,-39.67,;-4.95,-40.82,;-6.46,-40.5,;-6.94,-39.04,;-4.47,-42.28,;-5.26,-43.61,;-2.93,-42.3,;-2.15,-40.97,;-2.75,-39.55,;-1.6,-38.53,;-1.58,-37,;-.25,-36.25,;1.08,-37.03,;1.06,-38.56,;-.27,-39.31,;-.61,-40.82,)|
Show InChI InChI=1S/C35H29FN8O/c36-28-24(16-14-21-15-17-25(39-29(21)28)20-6-2-1-3-7-20)30-31-32(37)38-18-19-44(31)33(42-30)22-10-12-23(13-11-22)34(45)43-35-40-26-8-4-5-9-27(26)41-35/h1-9,14-19,22-23H,10-13H2,(H2,37,38)(H2,40,41,43,45)/t22-,23-
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OSI Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 21: 1176-80 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.094
BindingDB Entry DOI: 10.7270/Q2J103DJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50336315
PNG
(CHEMBL1667948 | trans-4-(8-amino-1-(8-fluoro-2-phe...)
Show SMILES Nc1nccn2c(nc(-c3ccc4ccc(nc4c3F)-c3ccccc3)c12)[C@H]1CC[C@@H](CC1)C(=O)Nc1nc2ccccc2[nH]1 |r,wU:27.31,wD:30.38,(-9.22,-32.11,;-9.21,-33.66,;-10.54,-34.43,;-10.55,-35.97,;-9.21,-36.74,;-7.87,-35.96,;-6.4,-36.43,;-5.5,-35.18,;-6.41,-33.93,;-5.64,-32.61,;-6.41,-31.28,;-5.64,-29.95,;-4.09,-29.94,;-3.33,-28.62,;-1.8,-28.61,;-1.03,-29.95,;-1.8,-31.28,;-3.33,-31.27,;-4.1,-32.61,;-3.33,-33.95,;.51,-29.95,;1.28,-31.28,;2.82,-31.28,;3.59,-29.95,;2.81,-28.61,;1.27,-28.62,;-7.88,-34.42,;-5.91,-37.9,;-4.4,-38.2,;-3.92,-39.67,;-4.95,-40.82,;-6.46,-40.5,;-6.94,-39.04,;-4.47,-42.28,;-5.26,-43.61,;-2.93,-42.3,;-2.15,-40.97,;-2.75,-39.55,;-1.6,-38.53,;-1.58,-37,;-.25,-36.25,;1.08,-37.03,;1.06,-38.56,;-.27,-39.31,;-.61,-40.82,)|
Show InChI InChI=1S/C35H29FN8O/c36-28-24(16-14-21-15-17-25(39-29(21)28)20-6-2-1-3-7-20)30-31-32(37)38-18-19-44(31)33(42-30)22-10-12-23(13-11-22)34(45)43-35-40-26-8-4-5-9-27(26)41-35/h1-9,14-19,22-23H,10-13H2,(H2,37,38)(H2,40,41,43,45)/t22-,23-
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n/an/a 9.80E+3n/an/an/an/an/an/a



OSI Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 21: 1176-80 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.094
BindingDB Entry DOI: 10.7270/Q2J103DJ
More data for this
Ligand-Target Pair