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Compound Detail

CHEMBL420021

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O=C(Nc1c(F)cc(F)cc1F)N(Cc1ccc(-c2ccsc2)cc1)C1CCCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL420021
Phase Preclinical
Structure Type MOL
InChI Key CDWWAWASJXYBHD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
7.59
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25F3N2OS
MW 458.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.96

Activity Summary

IC50 1 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 7.64 7.64 23.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 23.0 nM 7.64 In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase... 9632372

Literature References

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

Data from ChEMBL 36 via Core Engine