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Compound Detail

CHEMBL45319

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CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1COC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45319
Phase Preclinical
Structure Type MOL
InChI Key JEPKUBIUGBOGBK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
5.79
ALogP
5
HBA
2
HBD
77.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36N4O3
MW 464.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.29

Activity Summary

IC50 2 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 6.54 6.43 290.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 290.0 nM 6.54 Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabb... 8496931
Acyl-CoA:cholesterol acyltransferase IC50 = 480.0 nM 6.32 Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabb... 8496931

Literature References

PubMed DOI Target Context # Activities
8496931 10.1021/jm00063a014 Acyl-CoA:cholesterol acyltransferase 2
8496931 10.1021/jm00063a014 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine