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Compound Detail

CHEMBL159285

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CC(C)c1cccc(C(C)C)c1OC(=O)CC(=O)Nc1c(N(C)C)cccc1N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL159285
Phase Preclinical
Structure Type MOL
InChI Key DBAZMVZJGJPOCS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

425.6
MW (Da)
5.00
ALogP
5
HBA
1
HBD
61.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H35N3O3
MW 425.57
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.43

Activity Summary

IC50 1 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 7.15 7.15 71.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 71.0 nM 7.15 In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00098-4 Acyl-CoA:cholesterol acyltransferase 1
- 10.1016/0960-894X(96)00098-4 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine