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Compound Detail

CHEMBL513892

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CCCCCCCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)C)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513892
Phase Preclinical
Structure Type MOL
InChI Key SABKBGUARPNLAS-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

358.6
MW (Da)
6.01
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.58
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H38N2O
MW 358.57
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.82

Activity Summary

IC50 10 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 7.62 7.27 24.0 2
Unchecked
CHEMBL612545
 IC50 7.05 6.72 90.0 3
THP-1
CHEMBL614245
 IC50 6.54 6.54 290.0 1
Sterol O-acyltransferase 1
CHEMBL2782
 IC50 6.19 6.19 640.0 1
Rattus norvegicus
CHEMBL376
 IC50 5.51 5.51 3100.0 1
Brain
CHEMBL613617
 IC50 5.51 5.51 3100.0 1
No relevant target
CHEMBL2362975
 IC50 5.29 5.29 5100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 200.0 ng.hr.mL-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 24.0 nM 7.62 Inhibition of ACAT in Japanese White rabbit liver microsomes 19608421
Unchecked IC50 = 90.0 nM 7.05 Inhibition of SOAT (unknown origin) in macrophage 36473091
Acyl-CoA:cholesterol acyltransferase IC50 = 120.0 nM 6.92 Inhibition of normocholesterolemic rabbit liver ACAT 18620381
Unchecked IC50 = 120.0 nM 6.92 Inhibition of normocholesterolemic rabbit liver ACAT 36473091
THP-1 IC50 = 290.0 nM 6.54 Anti-foam cell formation activity in human THP1 cells assessed as inhibition of ... 19608421
Sterol O-acyltransferase 1 IC50 = 640.0 nM 6.19 Inhibition of ACAT-mediated esterified cholesterol accumulation in human THP1 ce... 18620381
Unchecked IC50 = 640.0 nM 6.19 Inhibition of formation of foam cells in rat peritoneal macrophages 36473091
Brain IC50 = 3100.0 nM 5.51 Antiperoxidative activity in Sprague-Dawley rat brain assessed as inhibition of ... 18620381
Rattus norvegicus IC50 = 3100.0 nM 5.51 Antioxidant activity in rat brain homogenate assessed as inhibition of lipid per... 36473091
No relevant target IC50 = 5100.0 nM 5.29 Octanol-water partition coefficient, log D at pH 7.0 by HPLC method 19608421

Literature References

PubMed DOI Target Context # Activities
36473091 10.1021/acs.jmedchem.2c01265 Unchecked 3
36473091 10.1021/acs.jmedchem.2c01265 Rattus norvegicus 2
18620381 10.1021/jm800248r Rattus norvegicus 1
18620381 10.1021/jm800248r Brain 1
18620381 10.1021/jm800248r Acyl-CoA:cholesterol acyltransferase 1
18620381 10.1021/jm800248r Sterol O-acyltransferase 1 1
19608421 10.1016/j.bmc.2009.06.047 No relevant target 1
19608421 10.1016/j.bmc.2009.06.047 Acyl-CoA:cholesterol acyltransferase 1
19608421 10.1016/j.bmc.2009.06.047 THP-1 1
36473091 10.1021/acs.jmedchem.2c01265 ADMET 1

Data from ChEMBL 36 via Core Engine