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Compound Detail

CHEMBL2043271

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COc1ccc(/C=C/c2cc(OC)ccc2OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2043271
Phase Preclinical
Structure Type MOL
InChI Key DLCNDQOPSZAQAT-QPJJXVBHSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
3.88
ALogP
3
HBA
0
HBD
27.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H18O3
MW 270.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.03

Activity Summary

IC50 9 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.75 5.75 1800.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.71 5.615 1930.0 4
A2780
CHEMBL614004
 IC50 5.71 5.71 1930.0 1
DLD-1
CHEMBL614285
 IC50 5.58 5.58 2650.0 1
NIH3T3
CHEMBL614822
 IC50 5.52 5.52 3010.0 1
A549
CHEMBL392
 IC50 5.44 5.44 3650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1800.0 nM 5.75 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
A2780 IC50 = 1930.0 nM 5.71 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 1930.0 nM 5.71 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 2190.0 nM 5.66 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 2470.0 nM 5.61 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 2650.0 nM 5.58 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 22749392
NIH3T3 IC50 = 3010.0 nM 5.52 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 3280.0 nM 5.48 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 22749392
A549 IC50 = 3650.0 nM 5.44 Cytotoxicity against human A549 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
27426305 10.1016/j.bmcl.2016.07.018 ADMET 4
27426305 10.1016/j.bmcl.2016.07.018 Thymocyte 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