Compound Detail
CHEMBL4871101
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Basic Information
| ChEMBL ID | CHEMBL4871101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVISTKCFDABZAC-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
15
PK Parameters
4
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
3.51
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.68
IC50 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fusion glycoprotein F0 CHEMBL3856166 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Human orthopneumovirus CHEMBL613127 | EC50 | 8.68 | 8.68 | 2.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 81.1 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 513.48 | nM | Mus musculus |
| F | 18.1 | % | Mus musculus |
| Fu | - | - | Rattus norvegicus |
| Fu | - | - | Canis lupus familiaris |
| Fu | - | - | Homo sapiens |
| t1/2 | - | - | Rattus norvegicus |
| t1/2 | - | - | Canis lupus familiaris |
| t1/2 | - | - | Homo sapiens |
| t1/2 | - | - | Rattus norvegicus |
| t1/2 | - | - | Canis lupus familiaris |
| t1/2 | - | - | Homo sapiens |
| t1/2 | - | - | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fusion glycoprotein F0 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of Respiratory syncytial virus fusion protein | 33729773 |
| Human orthopneumovirus | EC50 | = | 2.1 | nM | 8.68 | Antiviral activity against Respiratory syncytial virus A2 by Plaque reduction as... | 33729773 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33729773 | 10.1021/acs.jmedchem.0c01882 | ADMET | 25 |
| 33729773 | 10.1021/acs.jmedchem.0c01882 | No relevant target | 1 |
| 33729773 | 10.1021/acs.jmedchem.0c01882 | Fusion glycoprotein F0 | 1 |
| 33729773 | 10.1021/acs.jmedchem.0c01882 | Human orthopneumovirus | 1 |
Data from ChEMBL 36 via Core Engine