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Compound Detail

CHEMBL417896

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CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)cccc1S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL417896
Phase Preclinical
Structure Type MOL
InChI Key GBCIONOYAJVPHI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

498.6
MW (Da)
5.04
ALogP
6
HBA
2
HBD
102.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34N4O4S
MW 498.65
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.41

Activity Summary

IC50 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 7.3 7.075 50.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 50.0 nM 7.3 Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabb... 8496931
Acyl-CoA:cholesterol acyltransferase IC50 = 140.0 nM 6.85 Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabb... 8496931

Literature References

PubMed DOI Target Context # Activities
8496931 10.1021/jm00063a014 Acyl-CoA:cholesterol acyltransferase 2
8496931 10.1021/jm00063a014 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine