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Compound Detail

CHEMBL2043272

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COc1cc(/C=C/c2cc(O)cc(O)c2)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2043272
Phase Preclinical
Structure Type MOL
InChI Key IGRDDAVPTHJDAG-ONEGZZNKSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

288.3
MW (Da)
2.99
ALogP
5
HBA
3
HBD
79.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16O5
MW 288.30
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.73

Activity Summary

IC50 9 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.05 4.9025 8930.0 4
A549
CHEMBL392
 IC50 5.05 5.05 8900.0 1
A2780
CHEMBL614004
 IC50 4.99 4.99 10230.0 1
NIH3T3
CHEMBL614822
 IC50 4.97 4.97 10780.0 1
DLD-1
CHEMBL614285
 IC50 4.92 4.92 12090.0 1
MCF7
CHEMBL387
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 8900.0 nM 5.05 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 8930.0 nM 5.05 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
A2780 IC50 = 10230.0 nM 4.99 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
NIH3T3 IC50 = 10780.0 nM 4.97 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 12090.0 nM 4.92 Cytotoxicity against human DLD1 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
NON-PROTEIN TARGET IC50 = 13050.0 nM 4.88 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 13670.0 nM 4.86 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 15290.0 nM 4.82 Cytotoxicity against human Lipo 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