Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4284158

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc2c(=O)c(OCCCN3CCN(C)CC3)c(-c3ccc(OC)c(OC)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4284158
Phase Preclinical
Structure Type MOL
InChI Key LSLANGRYOQIKBJ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
3.50
ALogP
8
HBA
0
HBD
73.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N2O6
MW 468.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.27

Activity Summary

IC50 4 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 6.1 6.1 790.0 1
LNCaP
CHEMBL612518
 IC50 5.22 5.22 6000.0 1
DU-145
CHEMBL613508
 IC50 4.7 4.7 20100.0 1
MCF-10A
CHEMBL614321
 IC50 4.47 4.47 33750.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 16599.23 ng.hr.mL-1 Rattus norvegicus
AUC 17101.39 ng.hr.mL-1 Rattus norvegicus
Cmax 1908.01 nM Rattus norvegicus
MRT 15.84 hr Rattus norvegicus
T1/2 8.83 hr Rattus norvegicus
Tmax 8.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 790.0 nM 6.1 Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay 30165345
LNCaP IC50 = 6000.0 nM 5.22 Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay 30165345
DU-145 IC50 = 20100.0 nM 4.7 Antiproliferative activity against human DU145 cells after 3 days by WST-1 assay 30165345
MCF-10A IC50 = 33750.0 nM 4.47 Cytotoxicity against human MCF10A cells assessed as decrease in cell viability a... 30165345

Literature References

PubMed DOI Target Context # Activities
30165345 10.1016/j.ejmech.2018.08.047 Rattus norvegicus 13
30165345 10.1016/j.ejmech.2018.08.047 PC-3 3
30165345 10.1016/j.ejmech.2018.08.047 DU-145 1
30165345 10.1016/j.ejmech.2018.08.047 LNCaP 1
30165345 10.1016/j.ejmech.2018.08.047 MCF-10A 1
30165345 10.1016/j.ejmech.2018.08.047 PWR-1E 1

Data from ChEMBL 36 via Core Engine