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Compound Detail

CHEMBL162996

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CCCCCCCCCCCCCCC(C)OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL162996
Phase Preclinical
Structure Type MOL
InChI Key OSTAMXYKNBJWMB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

487.8
MW (Da)
9.28
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.12
QED
1
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H53NO3
MW 487.77
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness -0.10

Activity Summary

IC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 11.0 nM 7.96 In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00098-4 Rattus norvegicus 7
- 10.1016/0960-894X(96)00098-4 Acyl-CoA:cholesterol acyltransferase 1

Data from ChEMBL 36 via Core Engine