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Compound Detail

CHEMBL4211876

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CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OCC)c1OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4211876
Phase Preclinical
Structure Type MOL
InChI Key FTGTZPWFFDGBNS-BQYQJAHWSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
4.17
ALogP
5
HBA
0
HBD
57.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23NO4
MW 341.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.37

Activity Summary

IC50 7 meas. best 7.04
EC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1A1
CHEMBL2231
 IC50 7.04 7.04 92.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.96 5.94 1090.0 2
Cytochrome P450 1B1
CHEMBL4878
 IC50 5.06 5.03 8620.0 2
Cytochrome P450 1A1
CHEMBL2231
 EC50 4.85 4.85 14000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1A1 IC50 = 92.0 nM 7.04 Inhibition of recombinant human CYP1A1 expressed in HEK293 cells using 7-ethoxyr... 29138024
Cytochrome P450 1A1 IC50 = 92.0 nM 7.04 Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethox... 29138024
Cytochrome P450 1A2 IC50 = 1090.0 nM 5.96 Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7... 29138024
Cytochrome P450 1A2 IC50 = 1190.0 nM 5.92 Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano... 29138024
Cytochrome P450 1B1 IC50 = 8620.0 nM 5.06 Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethox... 29138024
Cytochrome P450 1B1 IC50 = 9920.0 nM 5.0 Inhibition of recombinant human CYP1B1 expressed in HEK293 cells using 7-ethoxyr... 29138024
Cytochrome P450 1A1 EC50 = 14000.0 nM 4.85 Inhibition of recombinant human CYP1A1 expressed in HEK293 cells assessed as red... 29138024
Cytochrome P450 2D6 IC50 = 14000.0 nM 4.85 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 1A1 3
29138024 10.1016/j.bmcl.2017.11.009 Unchecked 2
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 3A4 2
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 1B1 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