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Compound Detail

CHEMBL212610

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CCO/C(O)=C/C=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 CHEMBL212610
Phase Preclinical
Structure Type MOL
InChI Key SLQOHESBGLRUMR-XOKCJQDVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

634.7
MW (Da)
6.74
ALogP
10
HBA
1
HBD
119.0
PSA (Ų)
0.07
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 C36H42O10
MW 634.72
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness 0.18

Activity Summary

IC50 2 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.58 5.58 2600.0 1
PC-3
CHEMBL390
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 2600.0 nM 5.58 Cytotoxicity against human LNCaP cell line 16789753
PC-3 IC50 = 3100.0 nM 5.51 Cytotoxicity against human PC3 cell line 16789753

Literature References

PubMed DOI Target Context # Activities
16789753 10.1021/jm051043z Androgen receptor 2
16789753 10.1021/jm051043z LNCaP 1
16789753 10.1021/jm051043z PC-3 1

Data from ChEMBL 36 via Core Engine