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Compound Detail

CHEMBL312798

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CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1cccc(-c2ccn(C)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL312798
Phase Preclinical
Structure Type MOL
InChI Key NMFQRVZBCBUDHR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

503.7
MW (Da)
6.47
ALogP
6
HBA
1
HBD
63.0
PSA (Ų)
0.28
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 C27H29N5OS2
MW 503.70
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.74

Activity Summary

IC50 1 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 7.14 7.14 73.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 73.0 nM 7.14 In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase... 9632372

Literature References

PubMed DOI Target Context # Activities
9632372 10.1021/jm9800853 Sterol O-acyltransferase, Soat 2
9632372 10.1021/jm9800853 Acyl-CoA:cholesterol acyltransferase 1

Data from ChEMBL 36 via Core Engine