Compound Detail
CHEMBL51258
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CCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL51258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHYBRFRKLLDIDG-FUDKSRODSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
513.7
MW (Da)
2.47
ALogP
6
HBA
4
HBD
119.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.65 | 7.65 | 22.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 1730.0 | nM | Rattus norvegicus |
| F | 36.2 | % | 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 | = | 22.2 | nM | 7.65 | Inhibition of recombinant HIV-1 protease (NY-5) | 10346931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10346931 | 10.1021/jm980637h | Human immunodeficiency virus type 1 protease | 3 |
| 10346931 | 10.1021/jm980637h | Rattus norvegicus | 3 |
| 10346931 | 10.1021/jm980637h | ADMET | 1 |
Data from ChEMBL 36 via Core Engine