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Compound Detail

CHEMBL167198

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COC(=O)c1ccc2c(c1)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL167198
Phase Preclinical
Structure Type MOL
InChI Key CCKPSQMDQXIBOG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
6.38
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.45
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 C29H31NO4
MW 457.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.35

Activity Summary

IC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 180.0 nM 6.75 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