Compound Detail
CHEMBL4108795
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Basic Information
| ChEMBL ID | CHEMBL4108795 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJQLZCGDQCJIBK-NYMZXIIRSA-N |
3
Targets
6
Activities
2
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
236.3
MW (Da)
-0.91
ALogP
6
HBA
3
HBD
74.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.3
EC50 2 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein O-GlcNAcase CHEMBL5921 | Ki | 9.3 | 9.2867 | 0.5 | 3 |
| Protein O-GlcNAcase CHEMBL5921 | EC50 | 7.47 | 7.47 | 34.0 | 1 |
| Protein O-GlcNAcase CHEMBL3351213 | EC50 | 7.46 | 7.46 | 34.4 | 1 |
| Beta-hexosaminidase subunit beta CHEMBL5877 | Ki | 6.1 | 6.1 | 790.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 27.8 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 132.0 | % | Rattus norvegicus |
| Fu | 0.96 | - | Homo sapiens |
| Fu | 0.88 | - | Rattus norvegicus |
| T1/2 | 1.71 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein O-GlcNAcase | Ki | = | 0.5 | nM | 9.3 | null: Enzymatic reactions were carried out in a reaction containing 50 mM NaH2PO... | - |
| Protein O-GlcNAcase | Ki | = | 0.5 | nM | 9.3 | Inhibition Assay: Enzymatic reactions were carried out in a reaction containing ... | - |
| Protein O-GlcNAcase | Ki | = | 0.55 | nM | 9.26 | Inhibition of recombinant human OGA | 31487175 |
| Protein O-GlcNAcase | EC50 | = | 34.0 | nM | 7.47 | Cell-based ELISA Assay: The ELISA portion of the assay was performed in a black ... | - |
| Protein O-GlcNAcase | EC50 | = | 34.4 | nM | 7.46 | Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incu... | 31487175 |
| Beta-hexosaminidase subunit beta | Ki | = | 790.0 | nM | 6.1 | Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-... | 31487175 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31487175 | 10.1021/acs.jmedchem.9b01090 | ADMET | 12 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Protein O-GlcNAcase | 2 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Rattus norvegicus | 2 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Beta-hexosaminidase subunit beta | 1 |
Data from ChEMBL 36 via Core Engine