Compound Detail
CHEMBL4860690
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O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-])OCCc1cccc(Cl)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL4860690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFXRRXAEEYFQAA-FCSMXUNPSA-M |
| Parent Compound | CHEMBL5028383 |
| Active Moiety | CHEMBL5028383 |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
532.0
MW (Da)
0.99
ALogP
7
HBA
5
HBD
171.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.75
IC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.75 | 6.3567 | 180.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 80.0 | nM | 7.1 | Inhibition of SARS CoV-2 main protease expressed in Escherichia coli BL21 (DE3) ... | 34118724 |
| Replicase polyprotein 1ab | IC50 | = | 80.0 | nM | 7.1 | Inhibition of His-tagged SARS-CoV-2 Main protease BetaCoV/Wuhan/WIV04/2019 expre... | 37244162 |
| SARS-CoV-2 | EC50 | = | 180.0 | nM | 6.75 | Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero E6 c... | 34118724 |
| SARS-CoV-2 | EC50 | = | 700.0 | nM | 6.16 | Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero E6 c... | 34118724 |
| SARS-CoV-2 | EC50 | = | 700.0 | nM | 6.16 | Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in Vero E6 cells ass... | 37244162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34118724 | 10.1016/j.ejmech.2021.113584 | SARS-CoV-2 | 2 |
| 34118724 | 10.1016/j.ejmech.2021.113584 | Unchecked | 1 |
| 34118724 | 10.1016/j.ejmech.2021.113584 | Vero C1008 | 1 |
| 37244162 | 10.1016/j.ejmech.2023.115491 | Replicase polyprotein 1ab | 1 |
| 37244162 | 10.1016/j.ejmech.2023.115491 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine