Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2043275

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(/C=C/c2cc(O)ccc2O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2043275
Phase Preclinical
Structure Type MOL
InChI Key PNGDBUKYNBUOIB-DUXPYHPUSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
2.98
ALogP
4
HBA
3
HBD
69.9
PSA (Ų)
0.58
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 C15H14O4
MW 258.27
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.90

Activity Summary

IC50 9 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NIH3T3
CHEMBL614822
 IC50 5.02 5.02 9460.0 1
A549
CHEMBL392
 IC50 4.94 4.94 11410.0 1
MCF7
CHEMBL387
 IC50 4.89 4.89 13000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.89 4.8425 12780.0 4
A2780
CHEMBL614004
 IC50 4.89 4.89 12990.0 1
DLD-1
CHEMBL614285
 IC50 4.53 4.53 29460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NIH3T3 IC50 = 9460.0 nM 5.02 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392
A549 IC50 = 11410.0 nM 4.94 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
MCF7 IC50 = 13000.0 nM 4.89 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
A2780 IC50 = 12990.0 nM 4.89 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 12780.0 nM 4.89 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 13680.0 nM 4.86 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 15550.0 nM 4.81 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 15400.0 nM 4.81 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 29460.0 nM 4.53 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