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Compound Detail

CHEMBL2043277

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COc1ccc(/C=C/c2cc(OC)c(F)c(OC)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2043277
Phase Preclinical
Structure Type MOL
InChI Key VFKBFNILHXKOJK-AATRIKPKSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
4.03
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.75
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 C18H19FO4
MW 318.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.05

Activity Summary

IC50 9 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NIH3T3
CHEMBL614822
 IC50 5.17 5.17 6760.0 1
MCF7
CHEMBL387
 IC50 4.95 4.95 11200.0 1
DLD-1
CHEMBL614285
 IC50 4.83 4.83 14950.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.8 4.7675 15830.0 4
A549
CHEMBL392
 IC50 4.65 4.65 22160.0 1
A2780
CHEMBL614004
 IC50 4.62 4.62 23920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NIH3T3 IC50 = 6760.0 nM 5.17 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392
MCF7 IC50 = 11200.0 nM 4.95 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 14950.0 nM 4.83 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 15830.0 nM 4.8 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 16510.0 nM 4.78 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 17720.0 nM 4.75 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 18040.0 nM 4.74 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
A549 IC50 = 22160.0 nM 4.65 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
A2780 IC50 = 23920.0 nM 4.62 Cytotoxicity against human A2780 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