Compound Detail
CHEMBL5398494
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[N-]=[N+]=N[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5398494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRACSMALKQTJNX-XZMZPDFPSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
526.2
MW (Da)
-0.60
ALogP
13
HBA
6
HBD
298.9
PSA (Ų)
0.10
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 10.74 | 10.74 | 0.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | EC50 | 10.52 | 10.52 | 0.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Human coronavirus OC43 CHEMBL5209665 | EC50 | 5.37 | 5.37 | 4300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 82.7 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | EC50 | = | 0.018 | nM | 10.74 | Antiviral activity against HIV-2 D194 infected in PBMC assessed as inhibition of... | 37229831 |
| Human immunodeficiency virus type 1 reverse transcriptase | EC50 | = | 0.03 | nM | 10.52 | Inhibition of wild type HIV-1 reverse transcriptase | 37229831 |
| SARS-CoV-2 | EC50 | = | 1200.0 | nM | 5.92 | Antiviral activity against SARS-CoV-2 assessed as inhibition of viral replicatio... | 37229831 |
| Human coronavirus OC43 | EC50 | = | 4300.0 | nM | 5.37 | Antiviral activity against HCoV-OC43 | 37229831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37229831 | 10.1016/j.ejmech.2023.115503 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 37229831 | 10.1016/j.ejmech.2023.115503 | Human immunodeficiency virus 2 | 1 |
| 37229831 | 10.1016/j.ejmech.2023.115503 | Human coronavirus OC43 | 1 |
| 37229831 | 10.1016/j.ejmech.2023.115503 | SARS-CoV-2 | 1 |
| 37229831 | 10.1016/j.ejmech.2023.115503 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine