Compound Detail
CHEMBL4112447
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Basic Information
| ChEMBL ID | CHEMBL4112447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFTTUHTWIAVGRH-NYMZXIIRSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
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 8.89
EC50 2 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein O-GlcNAcase CHEMBL5921 | Ki | 8.89 | 8.7667 | 1.3 | 3 |
| Protein O-GlcNAcase CHEMBL3351213 | EC50 | 6.51 | 6.51 | 307.0 | 1 |
| Protein O-GlcNAcase CHEMBL5921 | EC50 | 6.51 | 6.51 | 307.0 | 1 |
| Beta-hexosaminidase subunit beta CHEMBL5877 | Ki | 5.09 | 5.09 | 8100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein O-GlcNAcase | Ki | = | 1.3 | nM | 8.89 | null: Enzymatic reactions were carried out in a reaction containing 50 mM NaH2PO... | - |
| Protein O-GlcNAcase | Ki | = | 1.3 | nM | 8.89 | Inhibition Assay: Enzymatic reactions were carried out in a reaction containing ... | - |
| Protein O-GlcNAcase | Ki | = | 3.0 | nM | 8.52 | Inhibition of recombinant human OGA | 31487175 |
| Protein O-GlcNAcase | EC50 | = | 307.0 | nM | 6.51 | Cell-based ELISA Assay: The ELISA portion of the assay was performed in a black ... | - |
| Protein O-GlcNAcase | EC50 | = | 307.0 | nM | 6.51 | Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incu... | 31487175 |
| Beta-hexosaminidase subunit beta | Ki | = | 8100.0 | nM | 5.09 | 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 | Protein O-GlcNAcase | 2 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Beta-hexosaminidase subunit beta | 1 |
Data from ChEMBL 36 via Core Engine