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Compound Detail

CHEMBL55001

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COc1ccc(CNC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)CC(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55001
Phase Preclinical
Structure Type MOL
InChI Key DKYVYDRLVFSEHS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
6.27
ALogP
3
HBA
3
HBD
62.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H41N3O2
MW 439.64
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sterol O-acyltransferase 1
CHEMBL285
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sterol O-acyltransferase 1 IC50 = 50.0 nM 7.3 In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferas... 8021920

Literature References

PubMed DOI Target Context # Activities
8021920 10.1021/jm00038a010 Sterol O-acyltransferase 1 1
8021920 10.1021/jm00038a010 Rattus norvegicus 1
8021920 10.1021/jm00038a010 No relevant target 1

Data from ChEMBL 36 via Core Engine