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Compound Detail

CHEMBL4288452

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COc1ccc(-c2oc3ccccc3c(=O)c2OCCCCCCN2CCN(C)CC2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4288452
Phase Preclinical
Structure Type MOL
InChI Key WGSHKBPTKLZSDA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
4.66
ALogP
7
HBA
0
HBD
64.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36N2O5
MW 480.61
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.24

Activity Summary

IC50 3 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 4.91 4.91 12200.0 1
PC-3
CHEMBL390
 IC50 4.7 4.7 19800.0 1
DU-145
CHEMBL613508
 IC50 4.61 4.61 24600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 12200.0 nM 4.91 Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay 30165345
PC-3 IC50 = 19800.0 nM 4.7 Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay 30165345
DU-145 IC50 = 24600.0 nM 4.61 Antiproliferative activity against human DU145 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