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Compound Detail

CHEMBL2376322

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CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2376322
Phase Preclinical
Structure Type MOL
InChI Key VCFIMVZQVDYSSN-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
2.34
ALogP
4
HBA
3
HBD
104.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3O4S
MW 373.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.11

Activity Summary

IC50 4 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase
CHEMBL2375203
 IC50 6.8 6.8 158.5 1
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase
CHEMBL2321630
 IC50 6.4 6.4 398.1 1
Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase
CHEMBL2375207
 IC50 6.3 6.3 501.2 1
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase
CHEMBL2375206
 IC50 5.6 5.6 2511.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.0 mL.min-1.g-1 Homo sapiens

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 = 158.49 nM 6.8 Inhibition of mouse recombinant MGAT2 expressed in insect cell membrane using 2-... 23541669
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase IC50 = 398.11 nM 6.4 Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-... 23541669
Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase IC50 = 501.19 nM 6.3 Inhibition of human recombinant MGAT1 expressed in insect cell membrane using 2-... 23541669
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase IC50 = 2511.89 nM 5.6 Inhibition of human recombinant MGAT3 expressed in insect cell membrane using 2-... 23541669

Literature References

PubMed DOI Target Context # Activities
23541669 10.1016/j.bmcl.2013.02.084 ADMET 2
23541669 10.1016/j.bmcl.2013.02.084 Liver microsomes 2
23541669 10.1016/j.bmcl.2013.02.084 No relevant target 2
23541669 10.1016/j.bmcl.2013.02.084 Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase 2
23541669 10.1016/j.bmcl.2013.02.084 Acyl-CoA wax alcohol acyltransferase 2 1
23541669 10.1016/j.bmcl.2013.02.084 Acyl-CoA wax alcohol acyltransferase 1 1
23541669 10.1016/j.bmcl.2013.02.084 Diacylglycerol O-acyltransferase 2 1
23541669 10.1016/j.bmcl.2013.02.084 Diacylglycerol O-acyltransferase 1 1
23541669 10.1016/j.bmcl.2013.02.084 Caco-2 1
23541669 10.1016/j.bmcl.2013.02.084 Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase 1
23541669 10.1016/j.bmcl.2013.02.084 Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase 1

Data from ChEMBL 36 via Core Engine