Compound Detail
CHEMBL5273591
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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3OCO[C@@H]3C2)cc1
Basic Information
| ChEMBL ID | CHEMBL5273591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKVBPHPKLLRHIO-KFRGZICISA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
2.94
ALogP
8
HBA
2
HBD
123.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.42
Ki 1 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.96 | 9.96 | 0.1 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.11 | nM | 9.96 | Binding affinity to HIV1 protease assessed as inhibition constant | 26799988 |
| Human immunodeficiency virus 1 | IC50 | = | 3.8 | nM | 8.42 | Antiviral activity against HIV1 LAI infected in human MT2 cells assessed as inhi... | 26799988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26799988 | 10.1021/acs.jmedchem.5b01697 | Human immunodeficiency virus type 1 protease | 1 |
| 26799988 | 10.1021/acs.jmedchem.5b01697 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine