Compound Detail
CHEMBL16584
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Basic Information
| ChEMBL ID | CHEMBL16584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJZFBVIJZBENEN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
10
PK Parameters
4
Publications
0
Known Names
Molecular Properties
324.4
MW (Da)
4.55
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.82 | 7.42 | 15.0 | 2 |
| Human rhinovirus A protease CHEMBL2857 | Ki | 7.82 | 7.82 | 15.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 374.0 | - | Rattus norvegicus |
| AUC | 388.0 | - | Rattus norvegicus |
| CL | 0.65 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 40800.0 | nM | Rattus norvegicus |
| Cmax | 30300.0 | nM | Rattus norvegicus |
| F | 91.0 | % | Rattus norvegicus |
| F | 99.0 | % | Rattus norvegicus |
| T1/2 | 4.9 | hr | Rattus norvegicus |
| Tmax | 3.7 | hr | Rattus norvegicus |
| Tmax | 6.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human rhinovirus A protease | Ki | = | 15.0 | nM | 7.82 | Binding affinity against HIV protease | 7783120 |
| Human immunodeficiency virus type 1 protease | Ki | = | 15.0 | nM | 7.82 | Binding affinity against HIV-1 protease | 9089336 |
| Human immunodeficiency virus type 1 protease | Ki | = | 96.0 | nM | 7.02 | Inhibitory activity against HIV-I protease. | 7473573 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7783120 | 10.1021/jm00011a008 | Rattus norvegicus | 11 |
| 7783120 | 10.1021/jm00011a008 | Human rhinovirus A protease | 2 |
| 7473573 | 10.1021/jm00022a011 | Human immunodeficiency virus type 1 protease | 1 |
| 9089336 | 10.1021/jm960441m | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine