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Compound Detail

CHEMBL2376321

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CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC(F)F)cc3)ccc2NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2376321
Phase Preclinical
Structure Type MOL
InChI Key QBHUGPKPNMGAOH-IBGZPJMESA-N
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

439.4
MW (Da)
2.94
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19F2N3O5S
MW 439.44
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.43

Activity Summary

IC50 4 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase
CHEMBL2375203
 IC50 8.2 8.2 6.3 1
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase
CHEMBL2321630
 IC50 7.6 7.6 25.1 1
Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase
CHEMBL2375207
 IC50 7.2 7.2 63.1 1
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase
CHEMBL2375206
 IC50 6.9 6.9 125.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.8 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 = 6.31 nM 8.2 Inhibition of mouse recombinant MGAT2 expressed in insect cell membrane using 2-... 23541669
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase IC50 = 25.12 nM 7.6 Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-... 23541669
Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase IC50 = 63.1 nM 7.2 Inhibition of human recombinant MGAT1 expressed in insect cell membrane using 2-... 23541669
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase IC50 = 125.89 nM 6.9 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 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 Cytochrome P450 3A4 1
23541669 10.1016/j.bmcl.2013.02.084 Caco-2 1
23541669 10.1016/j.bmcl.2013.02.084 No relevant target 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