Compound Detail
CHEMBL4216101
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CCC1(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)[O-])CCN(C(=O)OC(C)(C)C)CC1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL4216101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSFQRCABQFHJEZ-FIGVUBRSSA-M |
| Parent Compound | CHEMBL4301838 |
| Active Moiety | CHEMBL4301838 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
606.7
MW (Da)
1.52
ALogP
9
HBA
5
HBD
200.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL5118 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4295624 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4295557 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of SARS coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans a... | 29544147 |
| Replicase polyprotein 1ab | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSA... | 29544147 |
| Replicase polyprotein 1ab | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease ... | 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