Compound Detail
CHEMBL173698
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=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc([N+](=O)[O-])c(C(=O)O)c2[N+](=O)[O-])c1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL173698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTOSNPAYUHDROQ-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
512.2
MW (Da)
2.20
ALogP
14
HBA
2
HBD
333.4
PSA (Ų)
0.36
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.82 | 4.565 | 15000.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 15000.0 | nM | 4.82 | Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 18200.0 | nM | 4.74 | Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 43300.0 | nM | 4.36 | Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 46100.0 | nM | 4.34 | 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