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Compound Detail

CHEMBL2043266

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COc1ccc(/C=C/c2cc(OC)c(F)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2043266
Phase Preclinical
Structure Type MOL
InChI Key YZUIUCJJMRENQR-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 0.30

Activity Summary

IC50 9 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.41 6.41 390.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.28 6.2325 520.0 4
A2780
CHEMBL614004
 IC50 6.19 6.19 640.0 1
A549
CHEMBL392
 IC50 6.17 6.17 670.0 1
DLD-1
CHEMBL614285
 IC50 6.07 6.07 850.0 1
NIH3T3
CHEMBL614822
 IC50 6.04 6.04 920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 390.0 nM 6.41 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 520.0 nM 6.28 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 520.0 nM 6.28 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 610.0 nM 6.21 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 22749392
A2780 IC50 = 640.0 nM 6.19 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
A549 IC50 = 670.0 nM 6.17 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 700.0 nM 6.16 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 850.0 nM 6.07 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 22749392
NIH3T3 IC50 = 920.0 nM 6.04 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