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Compound Detail

CHEMBL168159

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CC(C)c1cccc(C(C)C)c1NC(=O)C1c2cc(Br)ccc2COc2ccc(Br)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL168159
Phase Preclinical
Structure Type MOL
InChI Key CCEQWLOLDIUTAM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

557.3
MW (Da)
8.12
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.35
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27Br2NO2
MW 557.33
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.42

Activity Summary

IC50 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 7.24 7.24 58.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 58.0 nM 7.24 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
8145231 10.1021/jm00032a014 Cricetinae gen. sp. 1

Data from ChEMBL 36 via Core Engine