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BDBM50017296 CHEMBL3287739

SMILES: Cc1cc(nn1C)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(O)cc1CN1CCOCC1

InChI Key: InChIKey=HHMPSPSPFJQPAI-MKPDMIMOSA-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 = 50017296   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50017296
PNG
(CHEMBL3287739)
Show SMILES Cc1cc(nn1C)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(O)cc1CN1CCOCC1 |r,wU:13.17,10.10,(19.48,-15.99,;19.06,-17.47,;17.61,-18,;17.66,-19.52,;19.13,-19.96,;20,-18.69,;21.54,-18.64,;16.44,-20.46,;16.44,-22,;15.1,-19.69,;13.77,-20.46,;13.77,-22,;12.44,-22.77,;11.1,-22,;11.1,-20.46,;12.43,-19.69,;9.77,-22.77,;8.43,-22.01,;8.43,-20.47,;7.1,-22.78,;5.77,-22.02,;4.44,-22.79,;3.1,-22.02,;4.44,-24.33,;5.77,-25.1,;7.11,-24.33,;8.44,-25.1,;8.45,-26.64,;7.11,-27.41,;7.11,-28.95,;8.45,-29.72,;9.78,-28.94,;9.78,-27.4,;11.12,-29.69,;11.12,-31.24,;12.46,-32,;13.79,-31.22,;15.13,-31.98,;13.78,-29.68,;12.44,-28.92,;12.43,-27.38,;13.76,-26.6,;15.09,-27.36,;16.42,-26.58,;16.41,-25.04,;15.06,-24.28,;13.74,-25.06,)|
Show InChI InChI=1S/C35H39FN6O5/c1-22-16-32(40-41(22)2)34(45)39-27-8-6-26(7-9-27)38-33(44)31-19-25(36)20-37-35(31)47-29-5-3-4-23(18-29)30-11-10-28(43)17-24(30)21-42-12-14-46-15-13-42/h3-5,10-11,16-20,26-27,43H,6-9,12-15,21H2,1-2H3,(H,38,44)(H,39,45)/t26-,27+
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n/an/a 3.16E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50017296
PNG
(CHEMBL3287739)
Show SMILES Cc1cc(nn1C)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(O)cc1CN1CCOCC1 |r,wU:13.17,10.10,(19.48,-15.99,;19.06,-17.47,;17.61,-18,;17.66,-19.52,;19.13,-19.96,;20,-18.69,;21.54,-18.64,;16.44,-20.46,;16.44,-22,;15.1,-19.69,;13.77,-20.46,;13.77,-22,;12.44,-22.77,;11.1,-22,;11.1,-20.46,;12.43,-19.69,;9.77,-22.77,;8.43,-22.01,;8.43,-20.47,;7.1,-22.78,;5.77,-22.02,;4.44,-22.79,;3.1,-22.02,;4.44,-24.33,;5.77,-25.1,;7.11,-24.33,;8.44,-25.1,;8.45,-26.64,;7.11,-27.41,;7.11,-28.95,;8.45,-29.72,;9.78,-28.94,;9.78,-27.4,;11.12,-29.69,;11.12,-31.24,;12.46,-32,;13.79,-31.22,;15.13,-31.98,;13.78,-29.68,;12.44,-28.92,;12.43,-27.38,;13.76,-26.6,;15.09,-27.36,;16.42,-26.58,;16.41,-25.04,;15.06,-24.28,;13.74,-25.06,)|
Show InChI InChI=1S/C35H39FN6O5/c1-22-16-32(40-41(22)2)34(45)39-27-8-6-26(7-9-27)38-33(44)31-19-25(36)20-37-35(31)47-29-5-3-4-23(18-29)30-11-10-28(43)17-24(30)21-42-12-14-46-15-13-42/h3-5,10-11,16-20,26-27,43H,6-9,12-15,21H2,1-2H3,(H,38,44)(H,39,45)/t26-,27+
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n/an/a 501n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50017296
PNG
(CHEMBL3287739)
Show SMILES Cc1cc(nn1C)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(O)cc1CN1CCOCC1 |r,wU:13.17,10.10,(19.48,-15.99,;19.06,-17.47,;17.61,-18,;17.66,-19.52,;19.13,-19.96,;20,-18.69,;21.54,-18.64,;16.44,-20.46,;16.44,-22,;15.1,-19.69,;13.77,-20.46,;13.77,-22,;12.44,-22.77,;11.1,-22,;11.1,-20.46,;12.43,-19.69,;9.77,-22.77,;8.43,-22.01,;8.43,-20.47,;7.1,-22.78,;5.77,-22.02,;4.44,-22.79,;3.1,-22.02,;4.44,-24.33,;5.77,-25.1,;7.11,-24.33,;8.44,-25.1,;8.45,-26.64,;7.11,-27.41,;7.11,-28.95,;8.45,-29.72,;9.78,-28.94,;9.78,-27.4,;11.12,-29.69,;11.12,-31.24,;12.46,-32,;13.79,-31.22,;15.13,-31.98,;13.78,-29.68,;12.44,-28.92,;12.43,-27.38,;13.76,-26.6,;15.09,-27.36,;16.42,-26.58,;16.41,-25.04,;15.06,-24.28,;13.74,-25.06,)|
Show InChI InChI=1S/C35H39FN6O5/c1-22-16-32(40-41(22)2)34(45)39-27-8-6-26(7-9-27)38-33(44)31-19-25(36)20-37-35(31)47-29-5-3-4-23(18-29)30-11-10-28(43)17-24(30)21-42-12-14-46-15-13-42/h3-5,10-11,16-20,26-27,43H,6-9,12-15,21H2,1-2H3,(H,38,44)(H,39,45)/t26-,27+
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n/an/a 0.0158n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50017296
PNG
(CHEMBL3287739)
Show SMILES Cc1cc(nn1C)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(O)cc1CN1CCOCC1 |r,wU:13.17,10.10,(19.48,-15.99,;19.06,-17.47,;17.61,-18,;17.66,-19.52,;19.13,-19.96,;20,-18.69,;21.54,-18.64,;16.44,-20.46,;16.44,-22,;15.1,-19.69,;13.77,-20.46,;13.77,-22,;12.44,-22.77,;11.1,-22,;11.1,-20.46,;12.43,-19.69,;9.77,-22.77,;8.43,-22.01,;8.43,-20.47,;7.1,-22.78,;5.77,-22.02,;4.44,-22.79,;3.1,-22.02,;4.44,-24.33,;5.77,-25.1,;7.11,-24.33,;8.44,-25.1,;8.45,-26.64,;7.11,-27.41,;7.11,-28.95,;8.45,-29.72,;9.78,-28.94,;9.78,-27.4,;11.12,-29.69,;11.12,-31.24,;12.46,-32,;13.79,-31.22,;15.13,-31.98,;13.78,-29.68,;12.44,-28.92,;12.43,-27.38,;13.76,-26.6,;15.09,-27.36,;16.42,-26.58,;16.41,-25.04,;15.06,-24.28,;13.74,-25.06,)|
Show InChI InChI=1S/C35H39FN6O5/c1-22-16-32(40-41(22)2)34(45)39-27-8-6-26(7-9-27)38-33(44)31-19-25(36)20-37-35(31)47-29-5-3-4-23(18-29)30-11-10-28(43)17-24(30)21-42-12-14-46-15-13-42/h3-5,10-11,16-20,26-27,43H,6-9,12-15,21H2,1-2H3,(H,38,44)(H,39,45)/t26-,27+
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n/an/a<1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50017296
PNG
(CHEMBL3287739)
Show SMILES Cc1cc(nn1C)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(O)cc1CN1CCOCC1 |r,wU:13.17,10.10,(19.48,-15.99,;19.06,-17.47,;17.61,-18,;17.66,-19.52,;19.13,-19.96,;20,-18.69,;21.54,-18.64,;16.44,-20.46,;16.44,-22,;15.1,-19.69,;13.77,-20.46,;13.77,-22,;12.44,-22.77,;11.1,-22,;11.1,-20.46,;12.43,-19.69,;9.77,-22.77,;8.43,-22.01,;8.43,-20.47,;7.1,-22.78,;5.77,-22.02,;4.44,-22.79,;3.1,-22.02,;4.44,-24.33,;5.77,-25.1,;7.11,-24.33,;8.44,-25.1,;8.45,-26.64,;7.11,-27.41,;7.11,-28.95,;8.45,-29.72,;9.78,-28.94,;9.78,-27.4,;11.12,-29.69,;11.12,-31.24,;12.46,-32,;13.79,-31.22,;15.13,-31.98,;13.78,-29.68,;12.44,-28.92,;12.43,-27.38,;13.76,-26.6,;15.09,-27.36,;16.42,-26.58,;16.41,-25.04,;15.06,-24.28,;13.74,-25.06,)|
Show InChI InChI=1S/C35H39FN6O5/c1-22-16-32(40-41(22)2)34(45)39-27-8-6-26(7-9-27)38-33(44)31-19-25(36)20-37-35(31)47-29-5-3-4-23(18-29)30-11-10-28(43)17-24(30)21-42-12-14-46-15-13-42/h3-5,10-11,16-20,26-27,43H,6-9,12-15,21H2,1-2H3,(H,38,44)(H,39,45)/t26-,27+
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n/an/a 6.31E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50017296
PNG
(CHEMBL3287739)
Show SMILES Cc1cc(nn1C)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(O)cc1CN1CCOCC1 |r,wU:13.17,10.10,(19.48,-15.99,;19.06,-17.47,;17.61,-18,;17.66,-19.52,;19.13,-19.96,;20,-18.69,;21.54,-18.64,;16.44,-20.46,;16.44,-22,;15.1,-19.69,;13.77,-20.46,;13.77,-22,;12.44,-22.77,;11.1,-22,;11.1,-20.46,;12.43,-19.69,;9.77,-22.77,;8.43,-22.01,;8.43,-20.47,;7.1,-22.78,;5.77,-22.02,;4.44,-22.79,;3.1,-22.02,;4.44,-24.33,;5.77,-25.1,;7.11,-24.33,;8.44,-25.1,;8.45,-26.64,;7.11,-27.41,;7.11,-28.95,;8.45,-29.72,;9.78,-28.94,;9.78,-27.4,;11.12,-29.69,;11.12,-31.24,;12.46,-32,;13.79,-31.22,;15.13,-31.98,;13.78,-29.68,;12.44,-28.92,;12.43,-27.38,;13.76,-26.6,;15.09,-27.36,;16.42,-26.58,;16.41,-25.04,;15.06,-24.28,;13.74,-25.06,)|
Show InChI InChI=1S/C35H39FN6O5/c1-22-16-32(40-41(22)2)34(45)39-27-8-6-26(7-9-27)38-33(44)31-19-25(36)20-37-35(31)47-29-5-3-4-23(18-29)30-11-10-28(43)17-24(30)21-42-12-14-46-15-13-42/h3-5,10-11,16-20,26-27,43H,6-9,12-15,21H2,1-2H3,(H,38,44)(H,39,45)/t26-,27+
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n/an/a 251n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair