Compound Detail
CHEMBL4113501
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4113501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBXUKXMJHZMGPE-KYGLGHNPSA-N |
3
Targets
6
Activities
2
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
268.3
MW (Da)
-0.27
ALogP
6
HBA
2
HBD
65.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.85
EC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein O-GlcNAcase CHEMBL5921 | Ki | 8.85 | 8.7733 | 1.4 | 3 |
| Protein O-GlcNAcase CHEMBL5921 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Protein O-GlcNAcase CHEMBL3351213 | EC50 | 7.51 | 7.51 | 31.2 | 1 |
| Beta-hexosaminidase subunit beta CHEMBL5877 | Ki | 5.41 | 5.41 | 3900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4.89 | nM.hr/g | Rattus norvegicus |
| CL | 70.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 49.7 | % | Rattus norvegicus |
| Fu | 0.99 | - | Homo sapiens |
| Fu | 0.95 | - | Rattus norvegicus |
| T1/2 | 3.81 | hr | Rattus norvegicus |
| Tmax | 12.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein O-GlcNAcase | Ki | = | 1.4 | nM | 8.85 | null: Enzymatic reactions were carried out in a reaction containing 50 mM NaH2PO... | - |
| Protein O-GlcNAcase | Ki | = | 1.4 | nM | 8.85 | Inhibition Assay: Enzymatic reactions were carried out in a reaction containing ... | - |
| Protein O-GlcNAcase | Ki | = | 2.4 | nM | 8.62 | Inhibition of recombinant human OGA | 31487175 |
| Protein O-GlcNAcase | EC50 | = | 6.0 | nM | 8.22 | Cell-based ELISA Assay: The ELISA portion of the assay was performed in a black ... | - |
| Protein O-GlcNAcase | EC50 | = | 31.2 | nM | 7.51 | Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incu... | 31487175 |
| Beta-hexosaminidase subunit beta | Ki | = | 3900.0 | nM | 5.41 | 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 | 14 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Rattus norvegicus | 4 |
| 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