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Compound Detail

CHEMBL2043274

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COc1cccc(/C=C/c2cc(O)ccc2O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2043274
Phase Preclinical
Structure Type MOL
InChI Key OZHZSWOXXJZTCJ-AATRIKPKSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

242.3
MW (Da)
3.28
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14O3
MW 242.27
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.52

Activity Summary

IC50 9 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NIH3T3
CHEMBL614822
 IC50 5.14 5.14 7160.0 1
MCF7
CHEMBL387
 IC50 5.12 5.12 7500.0 1
A549
CHEMBL392
 IC50 5.09 5.09 8110.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.95 4.88 11280.0 4
A2780
CHEMBL614004
 IC50 4.8 4.8 15870.0 1
DLD-1
CHEMBL614285
 IC50 4.59 4.59 25700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NIH3T3 IC50 = 7160.0 nM 5.14 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392
MCF7 IC50 = 7500.0 nM 5.12 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
A549 IC50 = 8110.0 nM 5.09 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 11280.0 nM 4.95 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 12450.0 nM 4.91 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 14530.0 nM 4.84 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 15130.0 nM 4.82 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
A2780 IC50 = 15870.0 nM 4.8 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 25700.0 nM 4.59 Cytotoxicity against human DLD1 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