Compound Detail
CHEMBL4214471
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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=O)C[C@@H]1CCNC1=O
Basic Information
| ChEMBL ID | CHEMBL4214471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLOZUJAXLMKVNG-VABKMULXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
1.37
ALogP
7
HBA
3
HBD
151.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4295557 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4295624 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Replicase polyprotein 1ab CHEMBL5118 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 700.0 | nM | 6.16 | Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease ... | 29544147 |
| Replicase polyprotein 1ab | IC50 | = | 800.0 | nM | 6.1 | Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSA... | 29544147 |
| Replicase polyprotein 1ab | IC50 | = | 3900.0 | nM | 5.41 | 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