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Compound Detail

CHEMBL416626

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CCCCCCCC/C=C\CCCCCCC/C(S)=N/c1c(OC)cc(OC)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL416626
Phase Preclinical
Structure Type MOL
InChI Key JRGHTLVAIOENFA-SEYXRHQNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

463.7
MW (Da)
8.71
ALogP
4
HBA
1
HBD
40.0
PSA (Ų)
0.07
QED
1
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H45NO3S
MW 463.73
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 0.55

Activity Summary

IC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 900.0 nM 6.05 Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation wit... 8496932

Literature References

PubMed DOI Target Context # Activities
8496932 10.1021/jm00063a016 Acyl-CoA:cholesterol acyltransferase 1
8496932 10.1021/jm00063a016 Sterol O-acyltransferase 1 1

Data from ChEMBL 36 via Core Engine