Compound Detail
CHEMBL2380664
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Nc1ccn([C@@H]2O[C@@](CO)(n3cc(-c4ccccc4)nn3)[C@@H](O)[C@@H]2F)c(=O)n1
Basic Information
| ChEMBL ID | CHEMBL2380664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNTBEAIPGSMUMR-LJIGWXMPSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
-0.34
ALogP
10
HBA
3
HBD
141.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.08 | 7.08 | 83.0 | 1 |
| Hepatitis B virus CHEMBL613497 | EC50 | 7.0 | 6.8 | 100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 83.0 | nM | 7.08 | Antiviral activity against HIV1 expressing VSV glycoprotein plasmid infected in ... | 23570720 |
| Hepatitis B virus | EC50 | = | 100.0 | nM | 7.0 | Antiviral activity against HBV infected in human HepG2.2.15 assessed as reductio... | 23570720 |
| Hepatitis B virus | EC50 | = | 250.0 | nM | 6.6 | Antiviral activity against HBV infected in human HepG2.2.15 assessed as reductio... | 23570720 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23570720 | 10.1016/j.ejmech.2013.02.042 | Unchecked | 2 |
| 23570720 | 10.1016/j.ejmech.2013.02.042 | Hepatitis B virus | 2 |
| 23570720 | 10.1016/j.ejmech.2013.02.042 | ADMET | 1 |
| 23570720 | 10.1016/j.ejmech.2013.02.042 | MT2 | 1 |
| 23570720 | 10.1016/j.ejmech.2013.02.042 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine