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Compound Detail

CHEMBL4286057

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COc1ccc2c(=O)c(OCCCCCN3CCOCC3)c(-c3ccc(OC)c(OC)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286057
Phase Preclinical
Structure Type MOL
InChI Key IHVNMZMWATXWAI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
4.37
ALogP
8
HBA
0
HBD
79.6
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 C27H33NO7
MW 483.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.27

Activity Summary

IC50 3 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.02 5.02 9500.0 1
LNCaP
CHEMBL612518
 IC50 4.96 4.96 11100.0 1
DU-145
CHEMBL613508
 IC50 4.46 4.46 34600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 9500.0 nM 5.02 Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay 30165345
LNCaP IC50 = 11100.0 nM 4.96 Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay 30165345
DU-145 IC50 = 34600.0 nM 4.46 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