Compound Detail
CHEMBL4483089
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 | CHEMBL4483089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFKXPYCYZANQTG-JGKVKWKGSA-N |
3
Targets
3
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
-1.15
ALogP
7
HBA
3
HBD
85.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.26
EC50 1 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein O-GlcNAcase CHEMBL5921 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Protein O-GlcNAcase CHEMBL3351213 | EC50 | 7.43 | 7.43 | 36.7 | 1 |
| Beta-hexosaminidase subunit beta CHEMBL5877 | Ki | 5.44 | 5.44 | 3600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 66.3 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 62.0 | % | Rattus norvegicus |
| T1/2 | 1.89 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein O-GlcNAcase | Ki | = | 5.5 | nM | 8.26 | Inhibition of recombinant human OGA | 31487175 |
| Protein O-GlcNAcase | EC50 | = | 36.7 | nM | 7.43 | Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incu... | 31487175 |
| Beta-hexosaminidase subunit beta | Ki | = | 3600.0 | nM | 5.44 | 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 | 6 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Protein O-GlcNAcase | 2 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Beta-hexosaminidase subunit beta | 1 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Sodium channel protein type 5 subunit alpha | 1 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Cytochrome P450 3A4 | 1 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Cytochrome P450 2D6 | 1 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Cytochrome P450 2C9 | 1 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine