Compound Detail
CHEMBL5286957
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O=C1C[C@@H](NC(=O)[C@H](OCc2cccc(Br)c2)[C@H](O)[C@@H](O)[C@@H](OCc2cccc(Br)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL5286957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAUCVBVDKMBJNL-LJMFFZSVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
808.5
MW (Da)
4.62
ALogP
8
HBA
5
HBD
154.4
PSA (Ų)
0.13
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 19.0 | nM | 7.72 | 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