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Compound Detail

CHEMBL298941

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CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1ccc(N(C)C)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL298941
Phase Preclinical
Structure Type MOL
InChI Key ARQJRBOKOVYIDP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

472.7
MW (Da)
6.65
ALogP
3
HBA
3
HBD
56.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H40N4O
MW 472.68
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.07

Activity Summary

IC50 2 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sterol O-acyltransferase 1
CHEMBL285
 IC50 7.22 7.02 60.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sterol O-acyltransferase 1 IC50 = 60.0 nM 7.22 In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferas... 8021920
Sterol O-acyltransferase 1 IC50 = 150.0 nM 6.82 In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferas... 8021920

Literature References

PubMed DOI Target Context # Activities
8021920 10.1021/jm00038a010 Rattus norvegicus 6
8021920 10.1021/jm00038a010 Sterol O-acyltransferase 1 2
8021920 10.1021/jm00038a010 No relevant target 2

Data from ChEMBL 36 via Core Engine