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Compound Detail

CHEMBL210395

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COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(CO)o2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210395
Phase Preclinical
Structure Type MOL
InChI Key JGMBQQMPXDIIFL-GWQKHAEWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
3.22
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18O6
MW 342.35
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.99

Activity Summary

IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1
LNCaP
CHEMBL612518
 IC50 5.14 5.14 7300.0 1
PC-3
CHEMBL390
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of TrxR preincuabatd for 2 mins 18678491
LNCaP IC50 = 7300.0 nM 5.14 Cytotoxicity against human LNCaP cell line 16789753
PC-3 IC50 = 9000.0 nM 5.05 Cytotoxicity against human PC3 cell line 16789753

Literature References

PubMed DOI Target Context # Activities
18678491 10.1016/j.bmc.2008.07.054 A549 2
16789753 10.1021/jm051043z LNCaP 1
16789753 10.1021/jm051043z PC-3 1
18678491 10.1016/j.bmc.2008.07.054 Unchecked 1
18678491 10.1016/j.bmc.2008.07.054 MCF7 1
18678491 10.1016/j.bmc.2008.07.054 HepG2 1

Data from ChEMBL 36 via Core Engine