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Compound Detail

CHEMBL54129

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CCCCCCCCCCCCCCCC(=O)NC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54129
Phase Preclinical
Structure Type MOL
InChI Key LFXJWLUNSMTUPC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

577.9
MW (Da)
10.39
ALogP
2
HBA
3
HBD
70.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H59N3O2
MW 577.90
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -0.60

Activity Summary

IC50 1 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sterol O-acyltransferase 1
CHEMBL285
 IC50 7.09 7.09 81.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sterol O-acyltransferase 1 IC50 = 81.0 nM 7.09 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