Compound Detail
CHEMBL16551
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O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c1)C1CC1)CCCCCC2
Basic Information
| ChEMBL ID | CHEMBL16551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRWZLCPCRDRYIO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
5.26
ALogP
7
HBA
2
HBD
139.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.57 | 8.57 | 2.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 2.7 | nM | 8.57 | Binding affinity against HIV-1 protease | 9089336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9089336 | 10.1021/jm960441m | Human immunodeficiency virus type 1 protease | 1 |
| 9089336 | 10.1021/jm960441m | Human immunodeficiency virus 1 | 1 |
| 9089336 | 10.1021/jm960441m | H9 | 1 |
Data from ChEMBL 36 via Core Engine