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Compound Detail

CHEMBL54809

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CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NC(=O)c1ccccn1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54809
Phase Preclinical
Structure Type MOL
InChI Key SYIDHBHPUCQHFR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
5.62
ALogP
3
HBA
3
HBD
83.1
PSA (Ų)
0.42
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 C27H32N4O2
MW 444.58
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sterol O-acyltransferase 1
CHEMBL285
 IC50 7.1 7.1 80.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sterol O-acyltransferase 1 IC50 = 80.0 nM 7.1 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