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Compound Detail

CHEMBL2043273

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COc1cc(/C=C/c2cc(OC)c(F)c(OC)c2)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2043273
Phase Preclinical
Structure Type MOL
InChI Key ZOQBWHAYJWRGCN-AATRIKPKSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

334.3
MW (Da)
3.74
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19FO5
MW 334.34
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.20

Activity Summary

IC50 9 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.14 5.14 7170.0 1
MCF7
CHEMBL387
 IC50 5.01 5.01 9870.0 1
NIH3T3
CHEMBL614822
 IC50 4.98 4.98 10570.0 1
A2780
CHEMBL614004
 IC50 4.96 4.96 10840.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.87 4.8125 13650.0 4
DLD-1
CHEMBL614285
 IC50 4.85 4.85 14050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 7170.0 nM 5.14 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
MCF7 IC50 = 9870.0 nM 5.01 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
NIH3T3 IC50 = 10570.0 nM 4.98 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392
A2780 IC50 = 10840.0 nM 4.96 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 13650.0 nM 4.87 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 14150.0 nM 4.85 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 14050.0 nM 4.85 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 14890.0 nM 4.83 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 19750.0 nM 4.7 Cytotoxicity against human 850C 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
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

Data from ChEMBL 36 via Core Engine