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Compound Detail

CHEMBL297054

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CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2NS(C)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL297054
Phase Preclinical
Structure Type MOL
InChI Key AGYVFNSALNXVCC-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

513.7
MW (Da)
5.01
ALogP
6
HBA
3
HBD
114.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35N5O4S
MW 513.66
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.47

Activity Summary

IC50 2 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 6.62 6.485 240.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 240.0 nM 6.62 Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabb... 8496931
Acyl-CoA:cholesterol acyltransferase IC50 = 450.0 nM 6.35 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