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Compound Detail

CHEMBL4212722

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COc1cccc(/C=C/C(=O)c2ccncc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4212722
Phase Preclinical
Structure Type MOL
InChI Key SMEDYRIIZMHYEO-AATRIKPKSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

239.3
MW (Da)
2.99
ALogP
3
HBA
0
HBD
39.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13NO2
MW 239.27
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.46

Activity Summary

IC50 7 meas. best 7.7
EC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1A2
CHEMBL3356
 IC50 7.7 7.7 20.0 2
Cytochrome P450 1B1
CHEMBL4878
 IC50 7.27 7.245 54.0 2
Cytochrome P450 1A1
CHEMBL2231
 IC50 6.23 6.22 590.0 2
Cytochrome P450 1B1
CHEMBL4878
 EC50 5.0 5.0 10000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1A2 IC50 = 20.0 nM 7.7 Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano... 29138024
Cytochrome P450 1A2 IC50 = 20.0 nM 7.7 Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7... 29138024
Cytochrome P450 1B1 IC50 = 54.0 nM 7.27 Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethox... 29138024
Cytochrome P450 1B1 IC50 = 60.0 nM 7.22 Inhibition of recombinant human CYP1B1 expressed in HEK293 cells using 7-ethoxyr... 29138024
Cytochrome P450 1A1 IC50 = 590.0 nM 6.23 Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethox... 29138024
Cytochrome P450 1A1 IC50 = 620.0 nM 6.21 Inhibition of recombinant human CYP1A1 expressed in HEK293 cells using 7-ethoxyr... 29138024
Cytochrome P450 1B1 EC50 = 10000.0 nM 5.0 Inhibition of recombinant human CYP1B1 expressed in HEK293 cells assessed as pot... 29138024
Cytochrome P450 2D6 IC50 = 12000.0 nM 4.92 Inhibition of human CYP2D6 expressed in yeast microsomal membranes using 7-ethox... 29138024

Literature References

PubMed DOI Target Context # Activities
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 1B1 3
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 2C9 2
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 2C19 2
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 3A4 2
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 1A1 2
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 1A2 2
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 2D6 2

Data from ChEMBL 36 via Core Engine