Compound Detail
CHEMBL174150
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O=[N+]([O-])c1c(Cl)c(O)c(Cl)c([N+](=O)[O-])c1Nc1c([N+](=O)[O-])c(Cl)c(O)c(Cl)c1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL174150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAXGTUNIOSKHIY-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
519.0
MW (Da)
5.09
ALogP
11
HBA
3
HBD
225.1
PSA (Ų)
0.26
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.4 | 5.2 | 4000.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 4000.0 | nM | 5.4 | Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 4400.0 | nM | 5.36 | Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 8300.0 | nM | 5.08 | Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 11000.0 | nM | 4.96 | 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