Compound Detail
CHEMBL4454942
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OC[C@H]1O[C@@H]2SC(N3CC[C@@H](F)C3)=N[C@@H]2[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4454942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCSHCJSUIAAFJA-ZXEGLVKPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
292.3
MW (Da)
-1.06
ALogP
7
HBA
3
HBD
85.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein O-GlcNAcase CHEMBL5921 | Ki | 6.02 | 6.02 | 960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein O-GlcNAcase | Ki | = | 960.0 | nM | 6.02 | Inhibition of recombinant human OGA | 31487175 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Beta-hexosaminidase subunit beta | 1 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Protein O-GlcNAcase | 1 |
Data from ChEMBL 36 via Core Engine