new BindingDB logo
myBDB logout

BDBM50017297 CHEMBL3288009

SMILES: Cc1cccc2nc(cn12)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(CN2CCC(CC2)N2CCCC2)cc1

InChI Key: InChIKey=MPZREFQMQSSBPR-HJWAMQHWSA-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 = 50017297   
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 2C9


(Homo sapiens (Human))
BDBM50017297
PNG
(CHEMBL3288009)
Show SMILES Cc1cccc2nc(cn12)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(CN2CCC(CC2)N2CCCC2)cc1 |r,wU:13.14,16.21,(20.88,-1.83,;21.8,-3.06,;23.32,-2.87,;24.25,-4.11,;23.64,-5.52,;22.11,-5.7,;21.23,-6.95,;19.76,-6.49,;19.74,-4.96,;21.2,-4.46,;18.53,-7.41,;18.53,-8.95,;17.19,-6.63,;15.85,-7.41,;15.84,-8.95,;14.51,-9.72,;13.17,-8.95,;13.17,-7.41,;14.51,-6.64,;11.84,-9.72,;10.5,-8.96,;10.49,-7.41,;9.17,-9.73,;7.83,-8.97,;6.49,-9.74,;5.15,-8.97,;6.49,-11.29,;7.83,-12.06,;9.17,-11.29,;10.51,-12.06,;10.51,-13.6,;9.17,-14.37,;9.17,-15.91,;10.51,-16.69,;11.85,-15.9,;11.84,-14.36,;13.19,-16.67,;13.19,-18.21,;14.53,-18.97,;15.87,-18.2,;17.2,-18.96,;17.21,-20.5,;15.88,-21.26,;15.88,-22.79,;17.22,-23.56,;18.55,-22.79,;18.54,-21.25,;17.21,-25.09,;15.97,-25.99,;16.44,-27.46,;17.98,-27.45,;18.45,-25.99,;15.85,-16.65,;14.51,-15.89,)|
Show InChI InChI=1S/C43H48FN7O3/c1-29-6-4-9-40-48-39(28-51(29)40)42(53)47-35-16-14-34(15-17-35)46-41(52)38-25-33(44)26-45-43(38)54-37-8-5-7-32(24-37)31-12-10-30(11-13-31)27-49-22-18-36(19-23-49)50-20-2-3-21-50/h4-13,24-26,28,34-36H,2-3,14-23,27H2,1H3,(H,46,52)(H,47,53)/t34-,35+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a<1.00E+3n/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
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50017297
PNG
(CHEMBL3288009)
Show SMILES Cc1cccc2nc(cn12)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(CN2CCC(CC2)N2CCCC2)cc1 |r,wU:13.14,16.21,(20.88,-1.83,;21.8,-3.06,;23.32,-2.87,;24.25,-4.11,;23.64,-5.52,;22.11,-5.7,;21.23,-6.95,;19.76,-6.49,;19.74,-4.96,;21.2,-4.46,;18.53,-7.41,;18.53,-8.95,;17.19,-6.63,;15.85,-7.41,;15.84,-8.95,;14.51,-9.72,;13.17,-8.95,;13.17,-7.41,;14.51,-6.64,;11.84,-9.72,;10.5,-8.96,;10.49,-7.41,;9.17,-9.73,;7.83,-8.97,;6.49,-9.74,;5.15,-8.97,;6.49,-11.29,;7.83,-12.06,;9.17,-11.29,;10.51,-12.06,;10.51,-13.6,;9.17,-14.37,;9.17,-15.91,;10.51,-16.69,;11.85,-15.9,;11.84,-14.36,;13.19,-16.67,;13.19,-18.21,;14.53,-18.97,;15.87,-18.2,;17.2,-18.96,;17.21,-20.5,;15.88,-21.26,;15.88,-22.79,;17.22,-23.56,;18.55,-22.79,;18.54,-21.25,;17.21,-25.09,;15.97,-25.99,;16.44,-27.46,;17.98,-27.45,;18.45,-25.99,;15.85,-16.65,;14.51,-15.89,)|
Show InChI InChI=1S/C43H48FN7O3/c1-29-6-4-9-40-48-39(28-51(29)40)42(53)47-35-16-14-34(15-17-35)46-41(52)38-25-33(44)26-45-43(38)54-37-8-5-7-32(24-37)31-12-10-30(11-13-31)27-49-22-18-36(19-23-49)50-20-2-3-21-50/h4-13,24-26,28,34-36H,2-3,14-23,27H2,1H3,(H,46,52)(H,47,53)/t34-,35+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a<1.00E+3n/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 3A


(Homo sapiens (Human))
BDBM50017297
PNG
(CHEMBL3288009)
Show SMILES Cc1cccc2nc(cn12)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(CN2CCC(CC2)N2CCCC2)cc1 |r,wU:13.14,16.21,(20.88,-1.83,;21.8,-3.06,;23.32,-2.87,;24.25,-4.11,;23.64,-5.52,;22.11,-5.7,;21.23,-6.95,;19.76,-6.49,;19.74,-4.96,;21.2,-4.46,;18.53,-7.41,;18.53,-8.95,;17.19,-6.63,;15.85,-7.41,;15.84,-8.95,;14.51,-9.72,;13.17,-8.95,;13.17,-7.41,;14.51,-6.64,;11.84,-9.72,;10.5,-8.96,;10.49,-7.41,;9.17,-9.73,;7.83,-8.97,;6.49,-9.74,;5.15,-8.97,;6.49,-11.29,;7.83,-12.06,;9.17,-11.29,;10.51,-12.06,;10.51,-13.6,;9.17,-14.37,;9.17,-15.91,;10.51,-16.69,;11.85,-15.9,;11.84,-14.36,;13.19,-16.67,;13.19,-18.21,;14.53,-18.97,;15.87,-18.2,;17.2,-18.96,;17.21,-20.5,;15.88,-21.26,;15.88,-22.79,;17.22,-23.56,;18.55,-22.79,;18.54,-21.25,;17.21,-25.09,;15.97,-25.99,;16.44,-27.46,;17.98,-27.45,;18.45,-25.99,;15.85,-16.65,;14.51,-15.89,)|
Show InChI InChI=1S/C43H48FN7O3/c1-29-6-4-9-40-48-39(28-51(29)40)42(53)47-35-16-14-34(15-17-35)46-41(52)38-25-33(44)26-45-43(38)54-37-8-5-7-32(24-37)31-12-10-30(11-13-31)27-49-22-18-36(19-23-49)50-20-2-3-21-50/h4-13,24-26,28,34-36H,2-3,14-23,27H2,1H3,(H,46,52)(H,47,53)/t34-,35+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a<1.00E+3n/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
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50017297
PNG
(CHEMBL3288009)
Show SMILES Cc1cccc2nc(cn12)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(CN2CCC(CC2)N2CCCC2)cc1 |r,wU:13.14,16.21,(20.88,-1.83,;21.8,-3.06,;23.32,-2.87,;24.25,-4.11,;23.64,-5.52,;22.11,-5.7,;21.23,-6.95,;19.76,-6.49,;19.74,-4.96,;21.2,-4.46,;18.53,-7.41,;18.53,-8.95,;17.19,-6.63,;15.85,-7.41,;15.84,-8.95,;14.51,-9.72,;13.17,-8.95,;13.17,-7.41,;14.51,-6.64,;11.84,-9.72,;10.5,-8.96,;10.49,-7.41,;9.17,-9.73,;7.83,-8.97,;6.49,-9.74,;5.15,-8.97,;6.49,-11.29,;7.83,-12.06,;9.17,-11.29,;10.51,-12.06,;10.51,-13.6,;9.17,-14.37,;9.17,-15.91,;10.51,-16.69,;11.85,-15.9,;11.84,-14.36,;13.19,-16.67,;13.19,-18.21,;14.53,-18.97,;15.87,-18.2,;17.2,-18.96,;17.21,-20.5,;15.88,-21.26,;15.88,-22.79,;17.22,-23.56,;18.55,-22.79,;18.54,-21.25,;17.21,-25.09,;15.97,-25.99,;16.44,-27.46,;17.98,-27.45,;18.45,-25.99,;15.85,-16.65,;14.51,-15.89,)|
Show InChI InChI=1S/C43H48FN7O3/c1-29-6-4-9-40-48-39(28-51(29)40)42(53)47-35-16-14-34(15-17-35)46-41(52)38-25-33(44)26-45-43(38)54-37-8-5-7-32(24-37)31-12-10-30(11-13-31)27-49-22-18-36(19-23-49)50-20-2-3-21-50/h4-13,24-26,28,34-36H,2-3,14-23,27H2,1H3,(H,46,52)(H,47,53)/t34-,35+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a<1.00E+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
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50017297
PNG
(CHEMBL3288009)
Show SMILES Cc1cccc2nc(cn12)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(CN2CCC(CC2)N2CCCC2)cc1 |r,wU:13.14,16.21,(20.88,-1.83,;21.8,-3.06,;23.32,-2.87,;24.25,-4.11,;23.64,-5.52,;22.11,-5.7,;21.23,-6.95,;19.76,-6.49,;19.74,-4.96,;21.2,-4.46,;18.53,-7.41,;18.53,-8.95,;17.19,-6.63,;15.85,-7.41,;15.84,-8.95,;14.51,-9.72,;13.17,-8.95,;13.17,-7.41,;14.51,-6.64,;11.84,-9.72,;10.5,-8.96,;10.49,-7.41,;9.17,-9.73,;7.83,-8.97,;6.49,-9.74,;5.15,-8.97,;6.49,-11.29,;7.83,-12.06,;9.17,-11.29,;10.51,-12.06,;10.51,-13.6,;9.17,-14.37,;9.17,-15.91,;10.51,-16.69,;11.85,-15.9,;11.84,-14.36,;13.19,-16.67,;13.19,-18.21,;14.53,-18.97,;15.87,-18.2,;17.2,-18.96,;17.21,-20.5,;15.88,-21.26,;15.88,-22.79,;17.22,-23.56,;18.55,-22.79,;18.54,-21.25,;17.21,-25.09,;15.97,-25.99,;16.44,-27.46,;17.98,-27.45,;18.45,-25.99,;15.85,-16.65,;14.51,-15.89,)|
Show InChI InChI=1S/C43H48FN7O3/c1-29-6-4-9-40-48-39(28-51(29)40)42(53)47-35-16-14-34(15-17-35)46-41(52)38-25-33(44)26-45-43(38)54-37-8-5-7-32(24-37)31-12-10-30(11-13-31)27-49-22-18-36(19-23-49)50-20-2-3-21-50/h4-13,24-26,28,34-36H,2-3,14-23,27H2,1H3,(H,46,52)(H,47,53)/t34-,35+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0398n/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 1A


(Homo sapiens (Human))
BDBM50017297
PNG
(CHEMBL3288009)
Show SMILES Cc1cccc2nc(cn12)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(CN2CCC(CC2)N2CCCC2)cc1 |r,wU:13.14,16.21,(20.88,-1.83,;21.8,-3.06,;23.32,-2.87,;24.25,-4.11,;23.64,-5.52,;22.11,-5.7,;21.23,-6.95,;19.76,-6.49,;19.74,-4.96,;21.2,-4.46,;18.53,-7.41,;18.53,-8.95,;17.19,-6.63,;15.85,-7.41,;15.84,-8.95,;14.51,-9.72,;13.17,-8.95,;13.17,-7.41,;14.51,-6.64,;11.84,-9.72,;10.5,-8.96,;10.49,-7.41,;9.17,-9.73,;7.83,-8.97,;6.49,-9.74,;5.15,-8.97,;6.49,-11.29,;7.83,-12.06,;9.17,-11.29,;10.51,-12.06,;10.51,-13.6,;9.17,-14.37,;9.17,-15.91,;10.51,-16.69,;11.85,-15.9,;11.84,-14.36,;13.19,-16.67,;13.19,-18.21,;14.53,-18.97,;15.87,-18.2,;17.2,-18.96,;17.21,-20.5,;15.88,-21.26,;15.88,-22.79,;17.22,-23.56,;18.55,-22.79,;18.54,-21.25,;17.21,-25.09,;15.97,-25.99,;16.44,-27.46,;17.98,-27.45,;18.45,-25.99,;15.85,-16.65,;14.51,-15.89,)|
Show InChI InChI=1S/C43H48FN7O3/c1-29-6-4-9-40-48-39(28-51(29)40)42(53)47-35-16-14-34(15-17-35)46-41(52)38-25-33(44)26-45-43(38)54-37-8-5-7-32(24-37)31-12-10-30(11-13-31)27-49-22-18-36(19-23-49)50-20-2-3-21-50/h4-13,24-26,28,34-36H,2-3,14-23,27H2,1H3,(H,46,52)(H,47,53)/t34-,35+
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a<1.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (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