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Compound Detail

CHEMBL2043279

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COc1ccc(/C=C/c2ccccc2OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2043279
Phase Preclinical
Structure Type MOL
InChI Key BYIGCKROPGDQRX-CMDGGOBGSA-N
9
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
3.88
ALogP
3
HBA
0
HBD
27.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18O3
MW 270.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.20

Activity Summary

IC50 12 meas. best 7.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1A1
CHEMBL2231
 IC50 7.81 7.81 15.5 1
Cytochrome P450 1B1
CHEMBL4878
 IC50 6.47 6.47 336.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 6.1 6.1 792.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.04 4.885 9100.0 4
DLD-1
CHEMBL614285
 IC50 5.03 5.03 9300.0 1
NIH3T3
CHEMBL614822
 IC50 4.91 4.91 12350.0 1
A549
CHEMBL392
 IC50 4.89 4.89 12750.0 1
MCF7
CHEMBL387
 IC50 4.79 4.79 16410.0 1
A2780
CHEMBL614004
 IC50 4.79 4.79 16150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1A1 IC50 = 15.5 nM 7.81 Inhibition of human CYP1A1 expressed in Escherichia coli assessed as changes in ... -
Cytochrome P450 1B1 IC50 = 336.0 nM 6.47 Inhibition of human CYP1B1 expressed in Escherichia coli assessed as changes in ... -
Cytochrome P450 1A2 IC50 = 792.0 nM 6.1 Inhibition of human CYP1A2 expressed in Escherichia coli assessed as changes in ... -
NON-PROTEIN TARGET IC50 = 9100.0 nM 5.04 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 9300.0 nM 5.03 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 11950.0 nM 4.92 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
NIH3T3 IC50 = 12350.0 nM 4.91 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392
A549 IC50 = 12750.0 nM 4.89 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 15530.0 nM 4.81 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
MCF7 IC50 = 16410.0 nM 4.79 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
A2780 IC50 = 16150.0 nM 4.79 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 17010.0 nM 4.77 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 22749392

Literature References

PubMed DOI Target Context # Activities
22749392 10.1016/j.ejmech.2012.06.015 NON-PROTEIN TARGET 4
- 10.1039/C0MD00242A Unchecked 2
22749392 10.1016/j.ejmech.2012.06.015 NIH3T3 1
22749392 10.1016/j.ejmech.2012.06.015 MCF7 1
22749392 10.1016/j.ejmech.2012.06.015 DLD-1 1
22749392 10.1016/j.ejmech.2012.06.015 A2780 1
22749392 10.1016/j.ejmech.2012.06.015 A549 1
- 10.1039/C0MD00242A Cytochrome P450 1B1 1
- 10.1039/C0MD00242A Cytochrome P450 1A2 1
- 10.1039/C0MD00242A Cytochrome P450 1A1 1

Data from ChEMBL 36 via Core Engine