Compound Detail
CHEMBL5639643
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CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL5639643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSBWKGLVMNROFG-SUYBVONHSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
6.18
ALogP
7
HBA
2
HBD
129.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.31
Ki 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.1 | nM | 10.0 | Inhibition of HIV-1 protease | 37393791 |
| Human immunodeficiency virus 1 | IC50 | = | 490.0 | nM | 6.31 | Antiviral activity against HIV-1 IIIB infected in human H9 cells | 37393791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37393791 | 10.1016/j.ejmech.2023.115586 | Human immunodeficiency virus 1 | 2 |
| 37393791 | 10.1016/j.ejmech.2023.115586 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine