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Compound Detail

CHEMBL210880

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COc1ccc(/C=C/C(=O)C(/C=C/C#N)=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210880
Phase Preclinical
Structure Type MOL
InChI Key IMXYKPVLVVFRIC-MPLYEGSFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
4.91
ALogP
7
HBA
1
HBD
98.0
PSA (Ų)
0.24
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25NO6
MW 447.49
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.28

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 6.7 6.7 200.0 1
PC-3
CHEMBL390
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 200.0 nM 6.7 Cytotoxicity against human LNCaP cell line 16789753
PC-3 IC50 = 700.0 nM 6.16 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