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Compound Detail

CHEMBL4210137

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

Basic Information

ChEMBL ID CHEMBL4210137
Phase Preclinical
Structure Type MOL
InChI Key SQZFPRBIMUDDBG-VOTSOKGWSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
3.78
ALogP
5
HBA
0
HBD
57.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO4
MW 327.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.34

Activity Summary

IC50 7 meas. best 7.19
EC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1A1
CHEMBL2231
 IC50 7.19 7.19 65.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 6.11 6.1 780.0 2
Cytochrome P450 1B1
CHEMBL4878
 IC50 5.54 5.525 2920.0 2
Cytochrome P450 1A1
CHEMBL2231
 EC50 4.85 4.85 14000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1A1 IC50 = 65.0 nM 7.19 Inhibition of recombinant human CYP1A1 expressed in HEK293 cells using 7-ethoxyr... 29138024
Cytochrome P450 1A1 IC50 = 65.0 nM 7.19 Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethox... 29138024
Cytochrome P450 1A2 IC50 = 780.0 nM 6.11 Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano... 29138024
Cytochrome P450 1A2 IC50 = 820.0 nM 6.09 Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7... 29138024
Cytochrome P450 1B1 IC50 = 2920.0 nM 5.54 Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethox... 29138024
Cytochrome P450 1B1 IC50 = 3070.0 nM 5.51 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 = 15000.0 nM 4.82 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 2C19 2
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 2D6 2
29138024 10.1016/j.bmcl.2017.11.009 Unchecked 2
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 2C9 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 Cytochrome P450 1A2 2
29138024 10.1016/j.bmcl.2017.11.009 Aryl hydrocarbon receptor 1

Data from ChEMBL 36 via Core Engine