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Compound Detail

CHEMBL211495

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COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2cccs2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211495
Phase Preclinical
Structure Type MOL
InChI Key VFEIUXZKFLIAFI-PUFORQPESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
4.20
ALogP
5
HBA
2
HBD
66.8
PSA (Ų)
0.47
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 C18H16O4S
MW 328.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.22

Activity Summary

IC50 2 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.2 5.2 6300.0 1
PC-3
CHEMBL390
 IC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 6300.0 nM 5.2 Cytotoxicity against human LNCaP cell line 16789753
PC-3 IC50 = 7700.0 nM 5.11 Cytotoxicity against human PC3 cell line 16789753

Literature References

PubMed DOI Target Context # Activities
16789753 10.1021/jm051043z LNCaP 1
16789753 10.1021/jm051043z PC-3 1

Data from ChEMBL 36 via Core Engine