Compound Detail
CHEMBL4111094
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Basic Information
| ChEMBL ID | CHEMBL4111094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDQTXCHQKHIQMH-KYGLGHNPSA-N |
2
Targets
6
Activities
3
Assay Types
19
PK Parameters
14
Publications
0
Known Names
Molecular Properties
268.3
MW (Da)
-0.22
ALogP
6
HBA
3
HBD
74.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.24
EC50 2 meas. best 7.28
IC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein O-GlcNAcase CHEMBL5921 | Ki | 8.24 | 8.1933 | 5.7 | 3 |
| Protein O-GlcNAcase CHEMBL5921 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Protein O-GlcNAcase CHEMBL3351213 | EC50 | 7.28 | 7.28 | 52.7 | 1 |
| Protein O-GlcNAcase CHEMBL5921 | EC50 | 7.28 | 7.28 | 53.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9.64 | nM.hr/g | Rattus norvegicus |
| AUC | 359508.6 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 36.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.7 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 26.7 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 110000.0 | nM | Rattus norvegicus |
| Cmax | 660000.0 | nM | Canis lupus familiaris |
| Cmax | 226000.0 | nM | Rattus norvegicus |
| F | 80.0 | % | Rattus norvegicus |
| F | 90.0 | % | Canis lupus familiaris |
| F | 9.0 | % | Macaca mulatta |
| Fu | 0.99 | - | Homo sapiens |
| Fu | 0.97 | - | Rattus norvegicus |
| Fu | 0.99 | - | Canis lupus familiaris |
| Fu | 0.99 | - | Macaca mulatta |
| T1/2 | 1.9 | hr | Rattus norvegicus |
| T1/2 | 2.3 | hr | Canis lupus familiaris |
| T1/2 | 1.4 | hr | Macaca mulatta |
| 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 | = | 5.7 | nM | 8.24 | null: Enzymatic reactions were carried out in a reaction containing 50 mM NaH2PO... | - |
| Protein O-GlcNAcase | Ki | = | 5.7 | nM | 8.24 | Inhibition Assay: Enzymatic reactions were carried out in a reaction containing ... | - |
| Protein O-GlcNAcase | IC50 | = | 7.9 | nM | 8.1 | Inhibition of human O-GlcNAcase | 31668062 |
| Protein O-GlcNAcase | Ki | = | 7.9 | nM | 8.1 | Inhibition of recombinant human OGA | 31487175 |
| Protein O-GlcNAcase | EC50 | = | 53.0 | nM | 7.28 | Cell-based ELISA Assay: The ELISA portion of the assay was performed in a black ... | - |
| Protein O-GlcNAcase | EC50 | = | 52.7 | nM | 7.28 | Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incu... | 31487175 |
Literature References
Data from ChEMBL 36 via Core Engine