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Compound Detail

CHEMBL52189

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

Basic Information

ChEMBL ID CHEMBL52189
Phase Preclinical
Structure Type MOL
InChI Key CKOSPXQNTZMPRA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

521.8
MW (Da)
9.35
ALogP
2
HBA
3
HBD
53.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H55N3O
MW 521.83
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.52

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sterol O-acyltransferase 1
CHEMBL285
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sterol O-acyltransferase 1 IC50 = 110.0 nM 6.96 In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferas... 8021920

Literature References

PubMed DOI Target Context # Activities
8021920 10.1021/jm00038a010 Rattus norvegicus 3
8021920 10.1021/jm00038a010 Sterol O-acyltransferase 1 1
8021920 10.1021/jm00038a010 No relevant target 1

Data from ChEMBL 36 via Core Engine