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Compound Detail

CHEMBL342491

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CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(Oc2ccc(Br)cc2)cc1)C1CCCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL342491
Phase Preclinical
Structure Type MOL
InChI Key BTYYXVNJICACDP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

600.6
MW (Da)
9.15
ALogP
5
HBA
1
HBD
54.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34BrN3O2S2
MW 600.65
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 7.55 7.55 28.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 28.0 nM 7.55 In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from r... 9784116

Literature References

PubMed DOI Target Context # Activities
9784116 10.1021/jm980399q Rattus norvegicus 2
9784116 10.1021/jm980399q Acyl-CoA:cholesterol acyltransferase 1
9784116 10.1021/jm980399q Unchecked 1
9784116 10.1021/jm980399q ADMET 1

Data from ChEMBL 36 via Core Engine