Compound Detail
CHEMBL4860766
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COc1cccc2[nH]c(C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(O)S(=O)(=O)[O-])cc12.[Na+]
Basic Information
| ChEMBL ID | CHEMBL4860766 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMYQVYFIAOZRMO-OVCZFFIDSA-M |
| Parent Compound | CHEMBL5028384 |
| Active Moiety | CHEMBL5028384 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
0.29
ALogP
7
HBA
6
HBD
186.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.54
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.54 | 6.145 | 290.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Inhibition of SARS CoV-2 main protease expressed in Escherichia coli BL21 (DE3) ... | 34118724 |
| SARS-CoV-2 | EC50 | = | 290.0 | nM | 6.54 | Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero E6 c... | 34118724 |
| SARS-CoV-2 | EC50 | = | 1800.0 | nM | 5.75 | Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero E6 c... | 34118724 |
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 |
Data from ChEMBL 36 via Core Engine