Compound Detail
CHEMBL5274743
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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(C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL5274743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSTCRWMBLFPEMC-GAYSTUHSSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
2.49
ALogP
8
HBA
3
HBD
151.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 10.9 | 10.8933 | 0.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.0127 | nM | 10.9 | Binding affinity to HIV1 recombinant wild type protease expressed in Escherichia... | 26799988 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.0129 | nM | 10.89 | Inhibition of HIV-1 protease | 32302879 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.0129 | nM | 10.89 | Inhibition of HIV-1 protease using Abz-NF-6 as substrate assessed as inhibition ... | 36738797 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32302879 | 10.1016/j.ejmech.2020.112270 | Human immunodeficiency virus type 1 protease | 1 |
| 32302879 | 10.1016/j.ejmech.2020.112270 | Human immunodeficiency virus | 1 |
| 26799988 | 10.1021/acs.jmedchem.5b01697 | Human immunodeficiency virus type 1 protease | 1 |
| 26799988 | 10.1021/acs.jmedchem.5b01697 | Human immunodeficiency virus 1 | 1 |
| 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