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Compound Detail

CHEMBL52233

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CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1cccs1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL52233
Phase Preclinical
Structure Type MOL
InChI Key NYGXWAWOFVVQLI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
6.65
ALogP
3
HBA
3
HBD
53.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33N3OS
MW 435.64
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sterol O-acyltransferase 1
CHEMBL285
 IC50 7.29 7.29 51.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sterol O-acyltransferase 1 IC50 = 51.0 nM 7.29 In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferas... 8021920

Literature References

PubMed DOI Target Context # Activities
8021920 10.1021/jm00038a010 Sterol O-acyltransferase 1 1
8021920 10.1021/jm00038a010 Rattus norvegicus 1
8021920 10.1021/jm00038a010 No relevant target 1

Data from ChEMBL 36 via Core Engine