Compound Detail
CHEMBL5280654
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CCC(CC)OC(=O)[C@H](C)N[P@@](=O)(CC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5280654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMSLISZLPWSTIL-IWQFPCRVSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
586.6
MW (Da)
2.52
ALogP
12
HBA
4
HBD
194.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.16
IC50 1 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV CHEMBL4303836 | EC50 | 7.16 | 7.16 | 69.0 | 1 |
| Middle East respiratory syndrome-related coronavirus CHEMBL4296578 | EC50 | 7.13 | 7.13 | 74.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.11 | 6.11 | 770.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.11 | 6.11 | 770.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 4.94 | 4.94 | 11410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV | EC50 | = | 69.0 | nM | 7.16 | Antiviral activity against Severe acute respiratory syndrome coronavirus in HAE ... | 32771797 |
| Middle East respiratory syndrome-related coronavirus | EC50 | = | 74.0 | nM | 7.13 | Antiviral activity against Middle East respiratory syndrome coronavirus infected... | 32771797 |
| SARS-CoV-2 | EC50 | = | 770.0 | nM | 6.11 | Antiviral activity against SARS-CoV-2 2019BetaCoV/Wuhan/WIV04/2019 infected in A... | 32563814 |
| Unchecked | EC50 | = | 770.0 | nM | 6.11 | Inhibition of Severe acute respiratory syndrome coronavirus 2 RdRp | 32771797 |
| Replicase polyprotein 1ab | IC50 | = | 11410.0 | nM | 4.94 | Inhibition of SARS-CoV-2 main protease | 32563814 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32771797 | 10.1016/j.ejmech.2020.112687 | SARS-CoV | 2 |
| 32563814 | 10.1016/j.ejmech.2020.112559 | SARS-CoV-2 | 1 |
| 32563814 | 10.1016/j.ejmech.2020.112559 | Vero C1008 | 1 |
| 32563814 | 10.1016/j.ejmech.2020.112559 | Unchecked | 1 |
| 32563814 | 10.1016/j.ejmech.2020.112559 | Replicase polyprotein 1ab | 1 |
| 32771797 | 10.1016/j.ejmech.2020.112687 | Middle East respiratory syndrome-related coronavirus | 1 |
| 32771797 | 10.1016/j.ejmech.2020.112687 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine