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Compound Detail

CHEMBL4289481

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COc1ccc2c(=O)c(OCCCCN3CCCCC3)c(-c3ccc(OC)c(OC)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4289481
Phase Preclinical
Structure Type MOL
InChI Key YBNNKPYYUSWEES-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
5.13
ALogP
7
HBA
0
HBD
70.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33NO6
MW 467.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.17

Activity Summary

IC50 2 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.79 4.79 16300.0 1
LNCaP
CHEMBL612518
 IC50 4.79 4.79 16100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 16300.0 nM 4.79 Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay 30165345
LNCaP IC50 = 16100.0 nM 4.79 Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay 30165345

Literature References

PubMed DOI Target Context # Activities
30165345 10.1016/j.ejmech.2018.08.047 PC-3 1
30165345 10.1016/j.ejmech.2018.08.047 DU-145 1
30165345 10.1016/j.ejmech.2018.08.047 LNCaP 1

Data from ChEMBL 36 via Core Engine