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Compound Detail

CHEMBL3677433

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COc1ccc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3677433
Phase Preclinical
Structure Type MOL
InChI Key PLJGPKMVSCCOHP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
0.86
ALogP
9
HBA
2
HBD
158.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N4O6S3
MW 484.58
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.68

Activity Summary

IC50 2 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelial lipase
CHEMBL5080
 IC50 9.3 9.3 0.5 1
Hepatic triacylglycerol lipase
CHEMBL2127
 IC50 8.59 8.59 2.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelial lipase IC50 = 0.5 nM 9.3 Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities wer... -
Hepatic triacylglycerol lipase IC50 = 2.6 nM 8.59 Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities wer... -

Data from ChEMBL 36 via Core Engine