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Compound Detail

CHEMBL383273

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COc1cc(/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL383273
Phase Preclinical
Structure Type MOL
InChI Key NWBPDRBOIZARAC-AATRIKPKSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
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 0.35

Activity Summary

IC50 11 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.11 5.11 7710.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.84 4.7925 14430.0 4
NIH3T3
CHEMBL614822
 IC50 4.82 4.82 15000.0 1
DLD-1
CHEMBL614285
 IC50 4.75 4.75 17650.0 1
A549
CHEMBL392
 IC50 4.72 4.72 18960.0 1
HL-60
CHEMBL383
 IC50 4.7 4.7 20000.0 1
Bcr/Abl fusion protein
CHEMBL2096618
 IC50 4.64 4.64 23000.0 1
A2780
CHEMBL614004
 IC50 4.59 4.59 25960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 7710.0 nM 5.11 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 14430.0 nM 4.84 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
NIH3T3 IC50 = 15000.0 nM 4.82 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 15610.0 nM 4.81 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 17420.0 nM 4.76 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 17490.0 nM 4.76 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 17650.0 nM 4.75 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 22749392
A549 IC50 = 18960.0 nM 4.72 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
HL-60 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human HL60 cell line 16686543
Bcr/Abl fusion protein IC50 = 23000.0 nM 4.64 Antiproliferative activity against human K562 cell line expressing Bcr-Abl 16686543
A2780 IC50 = 25960.0 nM 4.59 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
16686543 10.1021/jm060253o HL-60 2
16686543 10.1021/jm060253o ATP-dependent translocase ABCB1 2
16686543 10.1021/jm060253o Bcr/Abl fusion protein 2
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