Compound Detail
CHEMBL5639410
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CCC[C@H](CCc1ccccc1)C1CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL5639410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJQNBYPBKWWGGC-MPXLCVCVSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
573.7
MW (Da)
6.42
ALogP
7
HBA
2
HBD
129.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.4
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 40.0 | nM | 7.4 | 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