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Compound Detail

CHEMBL5583633

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CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4nc(C)ccc4c3)CC2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5583633
Phase Preclinical
Structure Type MOL
InChI Key JQOLSWAGLVTNCF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
4.22
ALogP
5
HBA
1
HBD
58.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N4OS
MW 404.54
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.64

Activity Summary

IC50 1 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein O-GlcNAcase
CHEMBL5921
 IC50 7.25 7.25 56.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein O-GlcNAcase IC50 = 56.85 nM 7.25 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