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Compound Detail

CHEMBL23976

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CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)cc(C)c2c1OC(C)(C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23976
Phase Preclinical
Structure Type MOL
InChI Key DPUQIADAQIHYQU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.6
MW (Da)
7.51
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H43NO2
MW 401.64
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.03

Activity Summary

IC50 2 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 7.38 7.38 42.0 1
Rattus norvegicus
CHEMBL376
 IC50 6.19 6.19 650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 42.0 nM 7.38 Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtain... 8632433
Rattus norvegicus IC50 = 650.0 nM 6.19 Inhibitory activity against foam cell formation (acetyl-LDL-induced cholesteryl ... 8632433

Literature References

PubMed DOI Target Context # Activities
8632433 10.1021/jm950828+ Rattus norvegicus 3
8632433 10.1021/jm950828+ Acyl-CoA:cholesterol acyltransferase 1

Data from ChEMBL 36 via Core Engine