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Compound Detail

CHEMBL263463

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CCOC(=O)CC/C(C(=O)/C=C/c1ccc(OC2CCCCO2)c(OC)c1)=C(O)\C=C\c1ccc(OC2CCCCO2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL263463
Phase Preclinical
Structure Type MOL
InChI Key GEQHEORNYWARQE-HDEFBXODSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

636.7
MW (Da)
6.97
ALogP
10
HBA
1
HBD
119.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H44O10
MW 636.74
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness 0.16

Activity Summary

IC50 2 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.38 5.38 4200.0 1
PC-3
CHEMBL390
 IC50 4.91 4.91 12300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 4200.0 nM 5.38 Cytotoxicity against human LNCaP cell line 16789753
PC-3 IC50 = 12300.0 nM 4.91 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