Compound Detail
CHEMBL4545886
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Basic Information
| ChEMBL ID | CHEMBL4545886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUYWTFHLHROQIM-JGKVKWKGSA-N |
2
Targets
2
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
260.3
MW (Da)
-1.40
ALogP
7
HBA
3
HBD
85.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.55
Ki 1 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein O-GlcNAcase CHEMBL5921 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| Protein O-GlcNAcase CHEMBL3351213 | EC50 | 7.55 | 7.55 | 28.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 53.6 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 96.0 | % | Rattus norvegicus |
| T1/2 | 1.63 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein O-GlcNAcase | Ki | = | 3.3 | nM | 8.48 | Inhibition of recombinant human OGA | 31487175 |
| Protein O-GlcNAcase | EC50 | = | 28.0 | nM | 7.55 | Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incu... | 31487175 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31487175 | 10.1021/acs.jmedchem.9b01090 | ADMET | 5 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Protein O-GlcNAcase | 2 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Beta-hexosaminidase subunit beta | 1 |
Data from ChEMBL 36 via Core Engine