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Compound Detail

CHEMBL282451

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CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)c(N)c(C)c2c1OC(C)(C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282451
Phase Preclinical
Structure Type MOL
InChI Key TWXRBDOKQGWRLE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

416.6
MW (Da)
7.09
ALogP
3
HBA
2
HBD
64.3
PSA (Ų)
0.30
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 C26H44N2O2
MW 416.65
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.16

Activity Summary

IC50 1 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 7.23 7.23 59.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 59.0 nM 7.23 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

Data from ChEMBL 36 via Core Engine