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Compound Detail

CHEMBL211533

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CCOC(=O)CC/C(C(C)=O)=C(O)\C=C\c1ccc(O)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211533
Phase Preclinical
Structure Type MOL
InChI Key ULPKCDIGPCZZCF-PHTOGUDLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
3.16
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22O6
MW 334.37
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.51

Activity Summary

IC50 2 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.36 4.36 43700.0 1
LNCaP
CHEMBL612518
 IC50 4.29 4.29 51500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 43700.0 nM 4.36 Cytotoxicity against human PC3 cell line 16789753
LNCaP IC50 = 51500.0 nM 4.29 Cytotoxicity against human LNCaP 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