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Compound Detail

CHEMBL553566

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Cc1cc(C)c(NC(=O)C(C)(C)CCCCCOc2ccc(Cl)cc2)c2c1CC(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL553566
Phase Preclinical
Structure Type MOL
InChI Key ILOQZZKQGSBSPD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

458.0
MW (Da)
7.27
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36ClNO3
MW 458.04
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 150.0 nM 6.82 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