Compound Detail
CHEMBL277716
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CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL277716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQOSRSSZYUXZNH-XFFCECHOSA-N |
3
Targets
3
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
606.7
MW (Da)
2.80
ALogP
7
HBA
4
HBD
151.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.52
IC50 1 meas. best 4.88
Ki 1 meas. best 5.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human rhinovirus A protease CHEMBL2857 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| Replicase polyprotein 1a CHEMBL3927 | Ki | 5.65 | 5.65 | 2260.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human rhinovirus A protease | EC50 | = | 30.0 | nM | 7.52 | Increased percentage of formazan production in drug treated virus infected cells... | 10197965 |
| Replicase polyprotein 1a | Ki | = | 2260.0 | nM | 5.65 | Inhibition of SARS coronavirus 3CL protease | 16884309 |
| MRC5 | IC50 | = | 13200.0 | nM | 4.88 | Cytotoxicity against MRC5 cells infected with human coronavirus 229E | 16884309 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10197965 | 10.1021/jm9805384 | Human rhinovirus A protease | 2 |
| 10197965 | 10.1021/jm9805384 | NON-PROTEIN TARGET | 1 |
| 16884309 | 10.1021/jm0603926 | MRC5 | 1 |
| 16884309 | 10.1021/jm0603926 | Replicase polyprotein 1a | 1 |
Data from ChEMBL 36 via Core Engine