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Compound Detail

CHEMBL3581715

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COc1ccc(NS(=O)(=O)c2cc3c(c(NC(C)=O)c2)N(CCc2ccccc2)CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3581715
Phase Preclinical
Structure Type MOL
InChI Key ITVARKOREZHHNE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
4.06
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.52
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 C25H27N3O4S
MW 465.58
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase
CHEMBL2321630
 IC50 8.66 8.66 2.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase IC50 = 2.2 nM 8.66 In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells... 25897973

Literature References

PubMed DOI Target Context # Activities
25897973 10.1021/acs.jmedchem.5b00178 No relevant target 1
25897973 10.1021/acs.jmedchem.5b00178 Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase 1

Data from ChEMBL 36 via Core Engine