Compound Detail
CHEMBL5288108
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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3C[C@@H]4OCC[C@@H]4[C@H]32)cc1
Basic Information
| ChEMBL ID | CHEMBL5288108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWHQKVIJWHUPQT-DVKXZNKPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
602.8
MW (Da)
3.23
ALogP
8
HBA
2
HBD
123.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.86 | 8.86 | 1.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 1.39 | nM | 8.86 | Binding affinity to HIV1 protease assessed as inhibition constant | 26799988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26799988 | 10.1021/acs.jmedchem.5b01697 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine