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Compound Detail

CHEMBL208935

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

Basic Information

ChEMBL ID CHEMBL208935
Phase Preclinical
Structure Type MOL
InChI Key VEQZAYUGIMUATD-PQIMNNJRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

520.6
MW (Da)
5.68
ALogP
8
HBA
3
HBD
122.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32O8
MW 520.58
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 0.42

Activity Summary

IC50 2 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.51 5.51 3100.0 1
PC-3
CHEMBL390
 IC50 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 3100.0 nM 5.51 Cytotoxicity against human LNCaP cell line 16789753
PC-3 IC50 = 6400.0 nM 5.19 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