Compound Detail
CHEMBL4208240
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CC(C)C[C@H](NC(=O)OC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4208240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVNGOUPOTIVRRK-FCSMXUNPSA-M |
| Parent Compound | CHEMBL4300719 |
| Active Moiety | CHEMBL4300719 |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
578.7
MW (Da)
0.74
ALogP
9
HBA
5
HBD
200.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.3
IC50 3 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4295557 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Middle East respiratory syndrome-related coronavirus CHEMBL4296578 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
| SARS-CoV CHEMBL4303836 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
| Feline infectious peritonitis virus CHEMBL2367270 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4295624 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Replicase polyprotein 1ab CHEMBL5118 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 400.0 | nM | 6.4 | Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease ... | 29544147 |
| Middle East respiratory syndrome-related coronavirus | EC50 | = | 500.0 | nM | 6.3 | Antiviral activity against Middle East respiratory syndrome-related coronavirus ... | 29544147 |
| SARS-CoV | EC50 | = | 600.0 | nM | 6.22 | Antiviral activity against SARS coronavirus infected in cat CRFK cells assessed ... | 29544147 |
| Feline infectious peritonitis virus | EC50 | = | 1500.0 | nM | 5.82 | Antiviral activity against Feline infectious peritonitis virus infected in mouse... | 29544147 |
| Replicase polyprotein 1ab | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSA... | 29544147 |
| Replicase polyprotein 1ab | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of SARS coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans a... | 29544147 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29544147 | 10.1016/j.ejmech.2018.03.004 | Unchecked | 4 |
| 29544147 | 10.1016/j.ejmech.2018.03.004 | Replicase polyprotein 1ab | 3 |
| 29544147 | 10.1016/j.ejmech.2018.03.004 | Middle East respiratory syndrome-related coronavirus | 1 |
| 29544147 | 10.1016/j.ejmech.2018.03.004 | SARS-CoV | 1 |
| 29544147 | 10.1016/j.ejmech.2018.03.004 | Feline infectious peritonitis virus | 1 |
Data from ChEMBL 36 via Core Engine