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SMILES: COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1

InChI Key: InChIKey=YYPVGQBXTJNGFW-UHFFFAOYSA-N

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 11 hits for monomerid = 50381926   
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))
BDBM50381926
PNG
(CHEMBL2023489 | CHEMBL2023803)
Show SMILES COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
Show InChI InChI=1S/C24H24N4O4/c1-15-21(14-28(2)27-15)26-24(29)11-16-5-6-18(13-23(16)31-4)32-22-9-10-25-20-12-17(30-3)7-8-19(20)22/h5-10,12-14H,11H2,1-4H3,(H,26,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50381926
PNG
(CHEMBL2023489 | CHEMBL2023803)
Show SMILES COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
Show InChI InChI=1S/C24H24N4O4/c1-15-21(14-28(2)27-15)26-24(29)11-16-5-6-18(13-23(16)31-4)32-22-9-10-25-20-12-17(30-3)7-8-19(20)22/h5-10,12-14H,11H2,1-4H3,(H,26,29)
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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


Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50381926
PNG
(CHEMBL2023489 | CHEMBL2023803)
Show SMILES COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
Show InChI InChI=1S/C24H24N4O4/c1-15-21(14-28(2)27-15)26-24(29)11-16-5-6-18(13-23(16)31-4)32-22-9-10-25-20-12-17(30-3)7-8-19(20)22/h5-10,12-14H,11H2,1-4H3,(H,26,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50381926
PNG
(CHEMBL2023489 | CHEMBL2023803)
Show SMILES COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
Show InChI InChI=1S/C24H24N4O4/c1-15-21(14-28(2)27-15)26-24(29)11-16-5-6-18(13-23(16)31-4)32-22-9-10-25-20-12-17(30-3)7-8-19(20)22/h5-10,12-14H,11H2,1-4H3,(H,26,29)
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n/an/a 1.10E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of KDR


Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50381926
PNG
(CHEMBL2023489 | CHEMBL2023803)
Show SMILES COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
Show InChI InChI=1S/C24H24N4O4/c1-15-21(14-28(2)27-15)26-24(29)11-16-5-6-18(13-23(16)31-4)32-22-9-10-25-20-12-17(30-3)7-8-19(20)22/h5-10,12-14H,11H2,1-4H3,(H,26,29)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha


Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50381926
PNG
(CHEMBL2023489 | CHEMBL2023803)
Show SMILES COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
Show InChI InChI=1S/C24H24N4O4/c1-15-21(14-28(2)27-15)26-24(29)11-16-5-6-18(13-23(16)31-4)32-22-9-10-25-20-12-17(30-3)7-8-19(20)22/h5-10,12-14H,11H2,1-4H3,(H,26,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3 [K633Q]


(Homo sapiens (Human))
BDBM50381926
PNG
(CHEMBL2023489 | CHEMBL2023803)
Show SMILES COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
Show InChI InChI=1S/C24H24N4O4/c1-15-21(14-28(2)27-15)26-24(29)11-16-5-6-18(13-23(16)31-4)32-22-9-10-25-20-12-17(30-3)7-8-19(20)22/h5-10,12-14H,11H2,1-4H3,(H,26,29)
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n/an/a>2.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Flt3


Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50381926
PNG
(CHEMBL2023489 | CHEMBL2023803)
Show SMILES COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
Show InChI InChI=1S/C24H24N4O4/c1-15-21(14-28(2)27-15)26-24(29)11-16-5-6-18(13-23(16)31-4)32-22-9-10-25-20-12-17(30-3)7-8-19(20)22/h5-10,12-14H,11H2,1-4H3,(H,26,29)
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta


Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50381926
PNG
(CHEMBL2023489 | CHEMBL2023803)
Show SMILES COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
Show InChI InChI=1S/C24H24N4O4/c1-15-21(14-28(2)27-15)26-24(29)11-16-5-6-18(13-23(16)31-4)32-22-9-10-25-20-12-17(30-3)7-8-19(20)22/h5-10,12-14H,11H2,1-4H3,(H,26,29)
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n/an/a 200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CSF-1R


Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50381926
PNG
(CHEMBL2023489 | CHEMBL2023803)
Show SMILES COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
Show InChI InChI=1S/C24H24N4O4/c1-15-21(14-28(2)27-15)26-24(29)11-16-5-6-18(13-23(16)31-4)32-22-9-10-25-20-12-17(30-3)7-8-19(20)22/h5-10,12-14H,11H2,1-4H3,(H,26,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50381926
PNG
(CHEMBL2023489 | CHEMBL2023803)
Show SMILES COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
Show InChI InChI=1S/C24H24N4O4/c1-15-21(14-28(2)27-15)26-24(29)11-16-5-6-18(13-23(16)31-4)32-22-9-10-25-20-12-17(30-3)7-8-19(20)22/h5-10,12-14H,11H2,1-4H3,(H,26,29)
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n/an/a>1.00E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair