Compound Detail
CHEMBL5560653
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Cc1cc(C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C(O)S(=O)(=O)[O-])no1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL5560653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHCWKEYVVSUFJW-KHCMLEJHSA-M |
| Parent Compound | CHEMBL6070816 |
| Active Moiety | CHEMBL6070816 |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
671.8
MW (Da)
1.62
ALogP
9
HBA
6
HBD
217.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.52 | 6.058 | 300.0 | 5 |
| Human coronavirus OC43 CHEMBL5209665 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human coronavirus OC43 | EC50 | = | 300.0 | nM | 6.52 | Antiviral activity against Human coronavirus OC43 infected in Vero cells assesse... | 38432056 |
| SARS-CoV-2 | EC50 | = | 300.0 | nM | 6.52 | Antiviral activity against SARS-CoV-2 infected in human Caco-2 cells assessed as... | 38432056 |
| SARS-CoV-2 | EC50 | = | 400.0 | nM | 6.4 | Antiviral activity against SARS-CoV-2 hCoV-19/USA-WA1/2020 Washington strain inf... | 38432056 |
| SARS-CoV-2 | EC50 | = | 800.0 | nM | 6.1 | Antiviral activity against SARS-CoV-2 hCoV-19/USA/GA-EHC-2811C/2021 (Omicron B.1... | 38432056 |
| SARS-CoV-2 | EC50 | = | 1200.0 | nM | 5.92 | Antiviral activity against SARS-CoV-2 infected in human Calu-3 cells assessed as... | 38432056 |
| SARS-CoV-2 | EC50 | = | 4500.0 | nM | 5.35 | Antiviral activity against SARS-CoV-2 infected in Vero cells assessed as reducti... | 38432056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38432056 | 10.1016/j.ejmech.2024.116263 | SARS-CoV-2 | 12 |
| 38432056 | 10.1016/j.ejmech.2024.116263 | Human coronavirus OC43 | 2 |
| 38432056 | 10.1016/j.ejmech.2024.116263 | Unchecked | 1 |
| 38432056 | 10.1016/j.ejmech.2024.116263 | CCRF-CEM | 1 |
| 38432056 | 10.1016/j.ejmech.2024.116263 | ADMET | 1 |
| 38432056 | 10.1016/j.ejmech.2024.116263 | Huh-7 | 1 |
| 38432056 | 10.1016/j.ejmech.2024.116263 | No relevant target | 1 |
| 38432056 | 10.1016/j.ejmech.2024.116263 | Caco-2 | 1 |
| 38432056 | 10.1016/j.ejmech.2024.116263 | Calu-3 | 1 |
Data from ChEMBL 36 via Core Engine