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Compound Detail

CHEMBL353898

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CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(CO)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL353898
Phase Preclinical
Structure Type MOL
InChI Key VQHBQOKIIDQHAR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
6.09
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31NO3
MW 429.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.11

Activity Summary

IC50 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 6.24 6.24 580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 580.0 nM 6.24 In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase... 8145231

Literature References

PubMed DOI Target Context # Activities
8145231 10.1021/jm00032a014 Acyl-CoA:cholesterol acyltransferase 1

Data from ChEMBL 36 via Core Engine