Compound Detail
CHEMBL94557
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CCOC(=O)/C=C/[C@H](CNC(C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL94557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMJVDVQECXELPK-VEBVSIDSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
594.7
MW (Da)
2.80
ALogP
7
HBA
4
HBD
151.9
PSA (Ų)
0.17
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| rhinovirus B14 CHEMBL613759 | EC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| rhinovirus B14 | EC50 | = | 2200.0 | nM | 5.66 | Antiviral activity against HRV-14 in cell culture | 9667971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9667971 | 10.1021/jm9800696 | rhinovirus B14 | 2 |
| 9667971 | 10.1021/jm9800696 | Human rhinovirus A protease | 1 |
| 24244836 | 10.1039/c3md00219e | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine