Compound Detail
CHEMBL5085787
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Basic Information
| ChEMBL ID | CHEMBL5085787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQKUTOJMPDNRFB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
301.4
MW (Da)
1.62
ALogP
5
HBA
1
HBD
63.0
PSA (Ų)
0.88
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| enterovirus D68 CHEMBL613204 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Coxsackievirus B3 CHEMBL613554 | EC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Enterovirus A71 CHEMBL612436 | EC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| enterovirus D68 | EC50 | = | 1700.0 | nM | 5.77 | Anti-viral activity against Enterovirus D68 US/KY/14-18953 infected in human RD ... | 34085827 |
| Coxsackievirus B3 | EC50 | = | 1800.0 | nM | 5.75 | Anti-viral activity against Coxsackievirus B3 infected in green monkey Vero cell... | 34085827 |
| Enterovirus A71 | EC50 | = | 12000.0 | nM | 4.92 | Anti-viral activity against Enterovirus A71 Tainan/4643/1998 infected in human R... | 34085827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34085827 | 10.1021/acs.jmedchem.1c00758 | ADMET | 3 |
| 34085827 | 10.1021/acs.jmedchem.1c00758 | Unchecked | 2 |
| 34085827 | 10.1021/acs.jmedchem.1c00758 | enterovirus D68 | 1 |
| 34085827 | 10.1021/acs.jmedchem.1c00758 | Enterovirus A71 | 1 |
| 34085827 | 10.1021/acs.jmedchem.1c00758 | Coxsackievirus B3 | 1 |
| 34085827 | 10.1021/acs.jmedchem.1c00758 | Vero | 1 |
Data from ChEMBL 36 via Core Engine