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Compound Detail

CHEMBL4205073

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CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205073
Phase Preclinical
Structure Type MOL
InChI Key FJWPTBSBOVWCSS-AATRIKPKSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
3.39
ALogP
5
HBA
0
HBD
57.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19NO4
MW 313.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.26

Activity Summary

IC50 7 meas. best 7.2
EC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1A1
CHEMBL2231
 IC50 7.2 7.2 63.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.88 5.85 1320.0 2
Cytochrome P450 1B1
CHEMBL4878
 IC50 5.42 5.37 3810.0 2
Cytochrome P450 1A1
CHEMBL2231
 EC50 4.85 4.85 14000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1A1 IC50 = 63.0 nM 7.2 Inhibition of recombinant human CYP1A1 expressed in HEK293 cells using 7-ethoxyr... 29138024
Cytochrome P450 1A1 IC50 = 63.0 nM 7.2 Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethox... 29138024
Cytochrome P450 1A2 IC50 = 1320.0 nM 5.88 Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano... 29138024
Cytochrome P450 1A2 IC50 = 1530.0 nM 5.82 Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7... 29138024
Cytochrome P450 1B1 IC50 = 3810.0 nM 5.42 Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethox... 29138024
Cytochrome P450 1B1 IC50 = 4760.0 nM 5.32 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 = 17000.0 nM 4.77 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 Cytochrome P450 2C9 2
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 2D6 2
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 1A2 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 1B1 2
29138024 10.1016/j.bmcl.2017.11.009 Unchecked 2

Data from ChEMBL 36 via Core Engine