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Compound Detail

CHEMBL384447

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CCOc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC)c(OC)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL384447
Phase Preclinical
Structure Type MOL
InChI Key CIAVJAJDENAHCT-MGGXMRIGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
5.24
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.30
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28O6
MW 424.49
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.41

Activity Summary

IC50 2 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.19 5.19 6500.0 1
PC-3
CHEMBL390
 IC50 4.69 4.69 20300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 6500.0 nM 5.19 Cytotoxicity against human LNCaP cell line 16789753
PC-3 IC50 = 20300.0 nM 4.69 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
32273215 10.1016/j.bmcl.2020.127171 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine