Compound Detail
CHEMBL173117
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=[N+]([O-])c1cc(Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
Basic Information
| ChEMBL ID | CHEMBL173117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWPJOGXDDWSUFP-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
380.2
MW (Da)
2.32
ALogP
10
HBA
2
HBD
213.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.39 | 4.315 | 40500.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 40500.0 | nM | 4.39 | Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 43900.0 | nM | 4.36 | Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 49700.0 | nM | 4.3 | Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 61800.0 | nM | 4.21 | Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... | 9083483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9083483 | 10.1021/jm960759e | Human immunodeficiency virus type 1 integrase | 6 |
Data from ChEMBL 36 via Core Engine