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Compound Detail

CHEMBL2043269

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COc1ccc(OC)c(/C=C/c2cc(OC)c(O)c(OC)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2043269
Phase Preclinical
Structure Type MOL
InChI Key BXHHTVCGAQZFLV-AATRIKPKSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
3.60
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.83
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 C18H20O5
MW 316.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.28

Activity Summary

IC50 9 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.05 6.05 890.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.87 5.7 1340.0 4
A2780
CHEMBL614004
 IC50 5.85 5.85 1400.0 1
NIH3T3
CHEMBL614822
 IC50 5.73 5.73 1870.0 1
A549
CHEMBL392
 IC50 5.63 5.63 2350.0 1
DLD-1
CHEMBL614285
 IC50 5.56 5.56 2730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 890.0 nM 6.05 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 1340.0 nM 5.87 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
A2780 IC50 = 1400.0 nM 5.85 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
NIH3T3 IC50 = 1870.0 nM 5.73 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 2110.0 nM 5.68 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 2120.0 nM 5.67 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 22749392
A549 IC50 = 2350.0 nM 5.63 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 2620.0 nM 5.58 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 2730.0 nM 5.56 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