Compound Detail
CHEMBL3897809
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Basic Information
| ChEMBL ID | CHEMBL3897809 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMLWGEHWECDGGA-SDDMPLOYSA-N |
2
Targets
4
Activities
2
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
256.2
MW (Da)
0.37
ALogP
5
HBA
2
HBD
53.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.89
EC50 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein O-GlcNAcase CHEMBL5921 | Ki | 7.89 | 7.8067 | 13.0 | 3 |
| Protein O-GlcNAcase CHEMBL3351213 | EC50 | 7.24 | 7.24 | 58.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 35.91 | nM.hr/g | Rattus norvegicus |
| CL | 11.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 90.4 | % | Rattus norvegicus |
| Fu | 0.97 | - | Homo sapiens |
| Fu | 0.93 | - | Rattus norvegicus |
| T1/2 | 4.29 | hr | Rattus norvegicus |
| Tmax | 8.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein O-GlcNAcase | Ki | = | 13.0 | nM | 7.89 | null: Enzymatic reactions were carried out in a reaction containing 50 mM NaH2PO... | - |
| Protein O-GlcNAcase | Ki | = | 13.0 | nM | 7.89 | Inhibition Assay: Enzymatic reactions were carried out in a reaction containing ... | - |
| Protein O-GlcNAcase | Ki | = | 23.0 | nM | 7.64 | Inhibition of recombinant human OGA | 31487175 |
| Protein O-GlcNAcase | EC50 | = | 58.2 | nM | 7.24 | 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 | 12 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Rattus norvegicus | 3 |
| 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