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Compound Detail

CHEMBL22963

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CCCCCCCCCCC1(C(=O)Nc2c(C)ccc3c2OC(C)(C)C3)CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22963
Phase Preclinical
Structure Type MOL
InChI Key PNUYJSCEMRPUDP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.6
MW (Da)
7.74
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.38
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 C27H43NO2
MW 413.65
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.08

Activity Summary

IC50 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 6.62 6.62 240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 240.0 nM 6.62 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