Compound Detail
CHEMBL590861
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COc1nc(NC2CC2)c2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c2n1
Basic Information
| ChEMBL ID | CHEMBL590861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBNBGMMONNBBTD-IVZWLZJFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
1.37
ALogP
9
HBA
2
HBD
143.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.22 | 4.22 | 59700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 59700.0 | nM | 4.22 | Antiviral activity against HIV1 LAI infected in human PBM cells after 5 days | 19948402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19948402 | 10.1016/j.bmcl.2009.11.031 | Human immunodeficiency virus 1 | 2 |
| 19948402 | 10.1016/j.bmcl.2009.11.031 | PBMC | 1 |
| 19948402 | 10.1016/j.bmcl.2009.11.031 | CCRF-CEM | 1 |
| 19948402 | 10.1016/j.bmcl.2009.11.031 | Vero | 1 |
Data from ChEMBL 36 via Core Engine