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Compound Detail

CHEMBL81411

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Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccccc3)s2)C2CCCCCC2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL81411
Phase Preclinical
Structure Type MOL
InChI Key UEYKLYKQEQKGJX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

446.7
MW (Da)
8.10
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N2OS
MW 446.66
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 7.34 7.34 46.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 46.0 nM 7.34 In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase... 9632372

Literature References

PubMed DOI Target Context # Activities
9632372 10.1021/jm9800853 Sterol O-acyltransferase, Soat 2
9632372 10.1021/jm9800853 Acyl-CoA:cholesterol acyltransferase 1

Data from ChEMBL 36 via Core Engine