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Compound Detail

CHEMBL492966

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COc1cc(OC)c(/C=C/C(=O)/C=C/c2c(OC)cc(OC)cc2OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492966
Phase Preclinical
Structure Type MOL
InChI Key PTUKTCBHAPYGEZ-FIFLTTCUSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
4.03
ALogP
7
HBA
0
HBD
72.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26O7
MW 414.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.22

Activity Summary

IC50 4 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.4 6.4 400.0 1
LNCaP
CHEMBL612518
 IC50 6.3 6.3 500.0 1
MDA-MB-231
CHEMBL400
 IC50 6.22 6.22 600.0 1
PC-3
CHEMBL390
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 400.0 nM 6.4 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 19249204
LNCaP IC50 = 500.0 nM 6.3 Antiproliferative activity against human LNCAP cells after 72 hrs by MTT assay 19249204
MDA-MB-231 IC50 = 600.0 nM 6.22 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 19249204
PC-3 IC50 = 2100.0 nM 5.68 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 19249204

Literature References

PubMed DOI Target Context # Activities
19249204 10.1016/j.bmcl.2009.01.104 LNCaP 2
19249204 10.1016/j.bmcl.2009.01.104 MCF7 2
19249204 10.1016/j.bmcl.2009.01.104 MDA-MB-231 2
20338767 10.1016/j.bmc.2010.03.001 RAW264.7 2
19249204 10.1016/j.bmcl.2009.01.104 PC-3 1
19249204 10.1016/j.bmcl.2009.01.104 MCF-10A 1
19249204 10.1016/j.bmcl.2009.01.104 ADMET 1
20060305 10.1016/j.bmc.2009.12.045 HCT-116 1

Data from ChEMBL 36 via Core Engine