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Compound Detail

CHEMBL211812

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CCOC(=O)CCC(F)(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 CHEMBL211812
Phase Preclinical
Structure Type MOL
InChI Key HOVQBMFFLNKLGP-HBKJEHTGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

654.7
MW (Da)
6.43
ALogP
10
HBA
0
HBD
115.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H43FO10
MW 654.73
Aromatic Rings 2
Heavy Atoms 47
NP-Likeness 0.07

Activity Summary

IC50 2 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.2 5.2 6300.0 1
LNCaP
CHEMBL612518
 IC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 6300.0 nM 5.2 Cytotoxicity against human PC3 cell line 16789753
LNCaP IC50 = 7300.0 nM 5.14 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