Compound Detail
CHEMBL4113968
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Basic Information
| ChEMBL ID | CHEMBL4113968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INFUQWHUNQRCMN-UELCQGJWSA-N |
1
Targets
3
Activities
1
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
238.3
MW (Da)
0.42
ALogP
5
HBA
2
HBD
53.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein O-GlcNAcase CHEMBL5921 | Ki | 7.55 | 7.55 | 28.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 53.87 | nM.hr/g | Rattus norvegicus |
| CL | 30.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 74.7 | % | Rattus norvegicus |
| Fu | 0.99 | - | Homo sapiens |
| Fu | 0.88 | - | Rattus norvegicus |
| T1/2 | 1.66 | 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 | = | 28.0 | nM | 7.55 | null: Enzymatic reactions were carried out in a reaction containing 50 mM NaH2PO... | - |
| Protein O-GlcNAcase | Ki | = | 28.0 | nM | 7.55 | Inhibition of recombinant human OGA | 31487175 |
| Protein O-GlcNAcase | Ki | = | 28.0 | nM | 7.55 | Inhibition Assay: Enzymatic reactions were carried out in a reaction containing ... | - |
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 | Beta-hexosaminidase subunit beta | 1 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Protein O-GlcNAcase | 1 |
Data from ChEMBL 36 via Core Engine