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Compound Detail

CHEMBL46480

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CCCCCCCCCCC(CC)(CC)CNC(=O)Nc1c(C(C)C)cccc1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46480
Phase Preclinical
Structure Type MOL
InChI Key LJJUAVJNBUFHHN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

444.8
MW (Da)
9.39
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H52N2O
MW 444.75
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.44

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 50.0 nM 7.3 Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation wit... 8496932

Literature References

PubMed DOI Target Context # Activities
8496932 10.1021/jm00063a016 Acyl-CoA:cholesterol acyltransferase 1

Data from ChEMBL 36 via Core Engine