Compound Detail
CHEMBL5620212
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
N#C[C@@]1(c2ccc3c(NC(=O)c4ccc(NC(=N)N)cc4)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL5620212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWFKMTSCIZNZAE-CQNRTFJUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
452.4
MW (Da)
-0.88
ALogP
10
HBA
7
HBD
214.9
PSA (Ų)
0.19
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transmembrane protease serine 2 CHEMBL1795140 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transmembrane protease serine 2 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of human TMPRSS2 using fluorogenic substrate preincubated with enzyme... | 39004019 |
| SARS-CoV-2 | IC50 | = | 3.9 | nM | 8.41 | Anti-SARS-CoV-2 activity against SARS-CoV-2 NRC-03-nhCoV infected in African gre... | 39004019 |
| Replicase polyprotein 1ab | IC50 | = | 6.1 | nM | 8.21 | Inhibition of SARS-CoV-2 recombinant RdRp preincubated with enzyme for 15 mins f... | 39004019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39004019 | 10.1016/j.ejmech.2024.116671 | SARS-CoV-2 | 5 |
| 39004019 | 10.1016/j.ejmech.2024.116671 | Transmembrane protease serine 2 | 3 |
| 39004019 | 10.1016/j.ejmech.2024.116671 | Replicase polyprotein 1ab | 2 |
| 39004019 | 10.1016/j.ejmech.2024.116671 | Vero C1008 | 1 |
| 39004019 | 10.1016/j.ejmech.2024.116671 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine