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Compound Detail

CHEMBL4457459

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O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccc(C3CC3)s2)=C1c1nnn[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4457459
Phase Preclinical
Structure Type MOL
InChI Key OCIJLERLWKVYMC-QFIPXVFZSA-N
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

575.5
MW (Da)
5.89
ALogP
6
HBA
2
HBD
92.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20F7N5O2S
MW 575.51
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.88

Activity Summary

IC50 5 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase
CHEMBL2321630
 IC50 9.7 9.2075 0.2 4
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase
CHEMBL2375203
 IC50 9.14 9.14 0.7 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3833 hr Macaca fascicularis
T1/2 1.833 hr 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 = 0.2 nM 9.7 Inhibition of recombinant human MGAT2 29986142
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase IC50 = 0.73 nM 9.14 Inhibition of mouse MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substr... 37724542
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase IC50 = 0.76 nM 9.12 Inhibition of human MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substr... 37724542
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase IC50 = 0.9 nM 9.05 MGAT LCMS Assay: The MGAT enzyme reactions were performed in Corning FALCON® 96-... -
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase IC50 = 1.1 nM 8.96 MGAT LCMS Assay: The MGAT enzyme reactions were performed in Corning FALCON® 96-... -

Literature References

PubMed DOI Target Context # Activities
37724542 10.1021/acs.jmedchem.3c01147 ADMET 5
37724542 10.1021/acs.jmedchem.3c01147 Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase 2
29986142 10.1021/acs.jmedchem.8b00864 Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase 1

Data from ChEMBL 36 via Core Engine