Compound Detail
CHEMBL443790
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Cc1cccc(C)c1CNC(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
Basic Information
| ChEMBL ID | CHEMBL443790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AALDFNHARUKGFO-NSVAZKTRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
3.24
ALogP
6
HBA
4
HBD
119.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.32 | 8.32 | 4.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 4.8 | nM | 8.32 | 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 | 2 |
Data from ChEMBL 36 via Core Engine