Compound Detail
CHEMBL4474046
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C#CC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4474046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMLALDVOQQTFBF-MFVJWJSVSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
1.10
ALogP
5
HBA
4
HBD
133.5
PSA (Ų)
0.19
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.07 | 4.9625 | 8500.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of Enterovirus A71 protease 3C using DabcylKEALFQ-GPPQF-E(Edans)-NH2 ... | 32045235 |
| Unchecked | IC50 | = | 8930.0 | nM | 5.05 | Inhibition of Corona virus B3 protease 3C using DabcylKEALFQ-GPPQF-E(Edans)-NH2 ... | 32045235 |
| Unchecked | IC50 | = | 10680.0 | nM | 4.97 | Inhibition of SARS coronavirus M protease using Dabcyl-KTSAVLQ-SGFRKM-E(Edans)-N... | 32045235 |
| Unchecked | IC50 | = | 17370.0 | nM | 4.76 | Inhibition of human coronavirus NL63 M protease using Dabcyl-KTSAVLQ-SGFRKM-E(Ed... | 32045235 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32045235 | 10.1021/acs.jmedchem.9b01828 | Unchecked | 4 |
| 32045235 | 10.1021/acs.jmedchem.9b01828 | Enterovirus A71 | 1 |
| 32045235 | 10.1021/acs.jmedchem.9b01828 | Coronavirus | 1 |
| 32045235 | 10.1021/acs.jmedchem.9b01828 | SARS-CoV | 1 |
Data from ChEMBL 36 via Core Engine