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Compound Detail

CHEMBL160103

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CCCCCCCCCCCC[C@@H](C)OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL160103
Phase Preclinical
Structure Type MOL
InChI Key ZAVZXDSKDPYPRI-XMMPIXPASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

459.7
MW (Da)
8.50
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.14
QED
1
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H49NO3
MW 459.72
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -0.11

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 4.0 nM 8.4 In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00098-4 Acyl-CoA:cholesterol acyltransferase 1
- 10.1016/0960-894X(96)00098-4 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine