Compound Detail
CHEMBL16431
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N#Cc1ccc(S(=O)(=O)Nc2cccc([C@@H](c3c(O)oc4c(c3=O)CCCCCC4)C3CC3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL16431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKFMCZXWZFBAFX-VWLOTQADSA-N |
1
Targets
1
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
5.22
ALogP
6
HBA
2
HBD
120.4
PSA (Ų)
0.47
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.22 | 9.22 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 223.0 | - | Rattus norvegicus |
| AUC | 91.0 | - | Rattus norvegicus |
| CL | 0.8167 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 19000.0 | nM | Rattus norvegicus |
| F | 42.0 | % | Rattus norvegicus |
| T1/2 | 6.2 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.6 | nM | 9.22 | Binding affinity against HIV-1 protease | 9089336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9089336 | 10.1021/jm960441m | Rattus norvegicus | 7 |
| 9089336 | 10.1021/jm960441m | Human immunodeficiency virus type 1 protease | 1 |
| 9089336 | 10.1021/jm960441m | Human immunodeficiency virus 1 | 1 |
| 9089336 | 10.1021/jm960441m | H9 | 1 |
| 9089336 | 10.1021/jm960441m | ADMET | 1 |
Data from ChEMBL 36 via Core Engine