Compound Detail
CHEMBL4800248
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Basic Information
| ChEMBL ID | CHEMBL4800248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUAROXLBJZMRIJ-ODLFYWEKSA-N |
3
Targets
4
Activities
2
Assay Types
12
PK Parameters
7
Publications
0
Known Names
Molecular Properties
420.4
MW (Da)
2.81
ALogP
7
HBA
2
HBD
110.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.25
Ki 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| Tissue alpha-L-fucosidase CHEMBL3545 | IC50 | 4.52 | 4.52 | 30400.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.52 | 4.52 | 29910.0 | 1 |
| Alpha-mannosidase CHEMBL3392945 | IC50 | 4.38 | 4.38 | 41200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.07411 | mL.min-1.kg-1 | Mus musculus |
| CL | 0.05441 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.05478 | mL.min-1.kg-1 | Homo sapiens |
| CL | 60.31 | mL.min-1.kg-1 | Mus musculus |
| CL | 35.22 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 15.09 | mL.min-1.kg-1 | Homo sapiens |
| Fu | 0.0899 | - | Mus musculus |
| Fu | 0.0156 | - | Rattus norvegicus |
| Fu | 0.1074 | - | Homo sapiens |
| T1/2 | 0.15 | hr | Mus musculus |
| T1/2 | 0.25 | hr | Rattus norvegicus |
| T1/2 | 0.2167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 560.0 | nM | 6.25 | Inhibition of Saccharomyces cerevisiae alpha-glucosidase using PNPG as substrate... | 31927314 |
| Tissue alpha-L-fucosidase | IC50 | = | 30400.0 | nM | 4.52 | Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated f... | 31927314 |
| Unchecked | Ki | = | 29910.0 | nM | 4.52 | Competitive inhibition of Saccharomyces cerevisiae alpha-glucosidase using PNPG ... | 31927314 |
| Alpha-mannosidase | IC50 | = | 41200.0 | nM | 4.38 | Inhibition of jack bean alpha-mannosidase using PNPG as substrate incubated for ... | 31927314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31927314 | 10.1016/j.ejmech.2020.112034 | ADMET | 20 |
| 31927314 | 10.1016/j.ejmech.2020.112034 | Unchecked | 14 |
| 31927314 | 10.1016/j.ejmech.2020.112034 | Tissue alpha-L-fucosidase | 1 |
| 31927314 | 10.1016/j.ejmech.2020.112034 | Alpha-mannosidase | 1 |
| 31927314 | 10.1016/j.ejmech.2020.112034 | No relevant target | 1 |
| 31927314 | 10.1016/j.ejmech.2020.112034 | Cytochrome P450 | 1 |
| 31927314 | 10.1016/j.ejmech.2020.112034 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine