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Compound Detail

CHEMBL2043268

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COc1ccc(OC)c(/C=C/c2cc(O)c(OC)cc2F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2043268
Phase Preclinical
Structure Type MOL
InChI Key YBWKYBYHXFVCGQ-SNAWJCMRSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

304.3
MW (Da)
3.73
ALogP
4
HBA
1
HBD
47.9
PSA (Ų)
0.86
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 C17H17FO4
MW 304.32
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.09

Activity Summary

IC50 9 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.87 5.745 1340.0 4
A2780
CHEMBL614004
 IC50 5.7 5.7 2010.0 1
MCF7
CHEMBL387
 IC50 5.68 5.68 2090.0 1
A549
CHEMBL392
 IC50 5.66 5.66 2210.0 1
DLD-1
CHEMBL614285
 IC50 5.65 5.65 2260.0 1
NIH3T3
CHEMBL614822
 IC50 5.58 5.58 2660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1340.0 nM 5.87 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 1740.0 nM 5.76 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 1980.0 nM 5.7 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 22749392
A2780 IC50 = 2010.0 nM 5.7 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
MCF7 IC50 = 2090.0 nM 5.68 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
A549 IC50 = 2210.0 nM 5.66 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 2260.0 nM 5.65 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 2260.0 nM 5.65 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
NIH3T3 IC50 = 2660.0 nM 5.58 Cytotoxicity against mouse NIH/3T3 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 A549 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

Data from ChEMBL 36 via Core Engine