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Compound Detail

CHEMBL4092737

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COc1ccc2cc(C(=O)/C=C/c3cccnc3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092737
Phase Preclinical
Structure Type MOL
InChI Key MPDPEUALCUWORP-RUDMXATFSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
4.14
ALogP
3
HBA
0
HBD
39.2
PSA (Ų)
0.54
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 C19H15NO2
MW 289.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.46

Activity Summary

IC50 8 meas. best 8.4
EC50 2 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1B1
CHEMBL4878
 IC50 8.4 7.935 4.0 4
Cytochrome P450 1A1
CHEMBL2231
 IC50 6.1 6.1 795.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.92 5.92 1200.0 1
Cytochrome P450 1B1
CHEMBL4878
 EC50 5.48 5.28 3300.0 2
Cytochrome P450 2D6
CHEMBL289
 IC50 5.3 5.3 5000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.97 4.97 10600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1B1 IC50 = 4.0 nM 8.4 Inhibition of human liver CYP1B1 expressed in HEK293 cells using CEC as substrat... 28222316
Cytochrome P450 1B1 IC50 = 8.0 nM 8.1 Inhibition of human liver CYP1B1 expressed in HEK293 cells using 7-ethoxyresoruf... 28222316
Cytochrome P450 1B1 IC50 = 9.0 nM 8.05 Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 micro... 28222316
Cytochrome P450 1B1 IC50 = 65.0 nM 7.19 Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 cells... 28222316
Cytochrome P450 1A1 IC50 = 795.0 nM 6.1 Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 micro... 28222316
Cytochrome P450 1A2 IC50 = 1200.0 nM 5.92 Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 micro... 28222316
Cytochrome P450 1B1 EC50 = 3300.0 nM 5.48 Inhibition of human CYP1B1 expressed in human A2780 cells assessed as potentiati... 28222316
Cytochrome P450 2D6 IC50 = 5000.0 nM 5.3 Inhibition of human liver CYP2D6 expressed in Saccharomyces cerevisiae YY7 micro... 28222316
Cytochrome P450 1B1 EC50 = 8300.0 nM 5.08 Inhibition of human CYP1B1 expressed in HEK293 cells assessed as potentiation of... 28222316
Cytochrome P450 3A4 IC50 = 10600.0 nM 4.97 Inhibition of human liver CYP3A4 expressed in Saccharomyces cerevisiae YY7 micro... 28222316

Literature References

PubMed DOI Target Context # Activities
28222316 10.1016/j.ejmech.2017.02.016 Cytochrome P450 1B1 8
28222316 10.1016/j.ejmech.2017.02.016 No relevant target 3
28222316 10.1016/j.ejmech.2017.02.016 Unchecked 2
28222316 10.1016/j.ejmech.2017.02.016 Cytochrome P450 1A1 1
28222316 10.1016/j.ejmech.2017.02.016 Cytochrome P450 1A2 1
28222316 10.1016/j.ejmech.2017.02.016 Cytochrome P450 3A4 1
28222316 10.1016/j.ejmech.2017.02.016 Cytochrome P450 2D6 1
28222316 10.1016/j.ejmech.2017.02.016 Cytochrome P450 2C9 1
28222316 10.1016/j.ejmech.2017.02.016 Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine