Compound Detail
CHEMBL176754
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O=C(c1ccc(O)cc1O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL176754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKDQDHNTRCZHQR-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
349.2
MW (Da)
2.05
ALogP
9
HBA
2
HBD
186.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.26 | 4.165 | 54400.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 54400.0 | nM | 4.26 | Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 66200.0 | nM | 4.18 | Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 67000.0 | nM | 4.17 | Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 88200.0 | nM | 4.05 | Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... | 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