Compound Detail
CHEMBL286668
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N#CN=C1N(Cc2cccc([N+](=O)[O-])c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL286668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLKXHVFRCLAIMI-FYZVQMPESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
620.7
MW (Da)
4.60
ALogP
8
HBA
2
HBD
169.4
PSA (Ų)
0.15
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.05 | 7.05 | 89.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 89.0 | nM | 7.05 | Binding affinity for HIV-1 protease enzyme was measured by using fluorescent pep... | 9554878 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9554878 | 10.1021/jm970524i | Human immunodeficiency virus type 1 protease | 1 |
| 9554878 | 10.1021/jm970524i | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine