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

CHEMBL43109

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
CCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43109
Phase Preclinical
Structure Type MOL
InChI Key PPXVURQJPIDTTG-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
5.01
ALogP
5
HBA
2
HBD
71.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N5O2
MW 435.57
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.43

Activity Summary

IC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 6.85 6.47 140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 140.0 nM 6.85 Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from r... 8496930
Acyl-CoA:cholesterol acyltransferase IC50 = 810.0 nM 6.09 Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from r... 8496930

Literature References

PubMed DOI Target Context # Activities
8496930 10.1021/jm00063a013 Oryctolagus cuniculus 3
8496930 10.1021/jm00063a013 Acyl-CoA:cholesterol acyltransferase 2
8496930 10.1021/jm00063a013 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine