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Compound Detail

CHEMBL5592385

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CC(=O)Nc1ncc(CN2CCC(C#Cc3cc(C(F)(F)F)ncn3)CC2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5592385
Phase Preclinical
Structure Type MOL
InChI Key XDLSFSNDUXVTGV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
3.17
ALogP
6
HBA
1
HBD
71.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18F3N5OS
MW 409.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.60

Activity Summary

IC50 1 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein O-GlcNAcase
CHEMBL5921
 IC50 8.44 8.44 3.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein O-GlcNAcase IC50 = 3.61 nM 8.44 Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-ace... 39109492

Literature References

PubMed DOI Target Context # Activities
39109492 10.1021/acs.jmedchem.4c01132 Protein O-GlcNAcase 2

Data from ChEMBL 36 via Core Engine