Compound Detail
CHEMBL4213214
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Cn1cc(-c2ccc(C[C@@H](O)c3ccc(-n4cncn4)cc3)c([N+](=O)[O-])c2)cn1
Basic Information
| ChEMBL ID | CHEMBL4213214 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKAISUQVURBGLZ-HXUWFJFHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
390.4
MW (Da)
2.85
ALogP
8
HBA
1
HBD
111.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| VP1 capsid protein CHEMBL3833484 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| VP1 capsid protein | EC50 | = | 1500.0 | nM | 5.82 | Inhibition of Rhinovirus A89 capsid infected in human HeLa Rh cells assessed as ... | 30153009 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30153009 | 10.1021/acs.jmedchem.8b00931 | VP1 capsid protein | 8 |
| 30153009 | 10.1021/acs.jmedchem.8b00931 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine