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

CHEMBL4286344

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
CCCCN(CCCC)CCCOc1c(-c2ccc(OC)c(OC)c2)oc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286344
Phase Preclinical
Structure Type MOL
InChI Key MBKRFEBXQITWGH-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
6.15
ALogP
6
HBA
0
HBD
61.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37NO5
MW 467.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.13

Activity Summary

IC50 6 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.85 5.85 1400.0 2
LNCaP
CHEMBL612518
 IC50 5.62 5.62 2400.0 2
DU-145
CHEMBL613508
 IC50 5.12 5.12 7600.0 1
MCF-10A
CHEMBL614321
 IC50 4.68 4.68 20930.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 51805.98 ng.hr.mL-1 Rattus norvegicus
AUC 51820.33 ng.hr.mL-1 Rattus norvegicus
Cmax 12345.76 nM Rattus norvegicus
MRT 6.62 hr Rattus norvegicus
T1/2 3.87 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 1400.0 nM 5.85 Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay 30165345
PC-3 IC50 = 1400.0 nM 5.85 Antiproliferative activity against human PC3 cells after 3 days by WST1 assay 27476422
LNCaP IC50 = 2400.0 nM 5.62 Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay 30165345
LNCaP IC50 = 2400.0 nM 5.62 Antiproliferative activity against human LNCAP cells after 3 days by WST1 assay 27476422
DU-145 IC50 = 7600.0 nM 5.12 Antiproliferative activity against human DU145 cells after 3 days by WST-1 assay 30165345
MCF-10A IC50 = 20930.0 nM 4.68 Cytotoxicity against human MCF10A cells assessed as decrease in cell viability a... 30165345

Literature References

PubMed DOI Target Context # Activities
27476422 10.1016/j.bmcl.2016.07.050 PC-3 28
30165345 10.1016/j.ejmech.2018.08.047 Rattus norvegicus 13
30165345 10.1016/j.ejmech.2018.08.047 PC-3 7
27476422 10.1016/j.bmcl.2016.07.050 LNCaP 2
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
27476422 10.1016/j.bmcl.2016.07.050 PWR-1E 1

Data from ChEMBL 36 via Core Engine