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Compound Detail

CHEMBL25387

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Cc1cc(C)c(NC(=O)C(C)(C)CCCCCc2ccccc2)c2c1CC(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25387
Phase Preclinical
Structure Type MOL
InChI Key HFRZOWCQBAGHHC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

407.6
MW (Da)
6.78
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37NO2
MW 407.60
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.11

Activity Summary

IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 120.0 nM 6.92 Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtain... 8632433

Literature References

PubMed DOI Target Context # Activities
8632433 10.1021/jm950828+ Acyl-CoA:cholesterol acyltransferase 1
8632433 10.1021/jm950828+ Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine