Compound Detail
CHEMBL5288746
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CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(NC(=O)CNC(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5288746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQQBJARIYQXMNP-SQQOACJHSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
646.8
MW (Da)
2.73
ALogP
9
HBA
4
HBD
155.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.51
Ki 1 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.41 | 9.41 | 0.4 | 1 |
| Human immunodeficiency virus CHEMBL613758 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.388 | nM | 9.41 | Inhibition of HIV-1 protease using Abz-NF-6 as substrate assessed as inhibition ... | 36738797 |
| Human immunodeficiency virus | IC50 | = | 31.0 | nM | 7.51 | Antiviral activity against HIV LAI infected in human MT-2 cells assessed as inhi... | 36738797 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36738797 | 10.1016/j.bmcl.2023.129168 | Human immunodeficiency virus type 1 protease | 1 |
| 36738797 | 10.1016/j.bmcl.2023.129168 | Human immunodeficiency virus | 1 |
Data from ChEMBL 36 via Core Engine