Compound Detail
CHEMBL4208764
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CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCN(S(C)(=O)=O)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4208764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVFOFJYHUDKJAA-FLABFKKQSA-M |
| Parent Compound | CHEMBL4301230 |
| Active Moiety | CHEMBL4301230 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
646.8
MW (Da)
0.38
ALogP
9
HBA
5
HBD
208.5
PSA (Ų)
0.19
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4295557 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4295624 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Replicase polyprotein 1ab CHEMBL5118 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 900.0 | nM | 6.05 | Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease ... | 29544147 |
| Replicase polyprotein 1ab | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSA... | 29544147 |
| Replicase polyprotein 1ab | IC50 | = | 4300.0 | nM | 5.37 | 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 | Replicase polyprotein 1ab | 3 |
Data from ChEMBL 36 via Core Engine