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Compound Detail

CHEMBL442157

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CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(C)cc(C)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL442157
Phase Preclinical
Structure Type MOL
InChI Key GHJRWTPGZUEMMK-OUKQBFOZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

399.7
MW (Da)
8.59
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.22
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 C27H45NO
MW 399.66
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.12

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 700.0 nM 6.16 In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestina... 1578488

Literature References

PubMed DOI Target Context # Activities
1578488 10.1021/jm00087a016 Acyl-CoA:cholesterol acyltransferase 1
1578488 10.1021/jm00087a016 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine