Compound Detail
CHEMBL4469438
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Basic Information
| ChEMBL ID | CHEMBL4469438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQFOWIQRJVRYBL-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
12
PK Parameters
6
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
4.12
ALogP
4
HBA
1
HBD
64.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.51
IC50 1 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fusion glycoprotein F0 CHEMBL3856166 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Respiratory syncytial virus CHEMBL612679 | EC50 | 7.51 | 7.51 | 31.0 | 1 |
| Human orthopneumovirus CHEMBL613127 | EC50 | 7.51 | 7.51 | 31.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 98.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 98.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 15.44 | nM | Mus musculus |
| Cmax | 15.44 | nM | Rattus norvegicus |
| F | 4.0 | % | Mus musculus |
| F | 4.0 | % | Rattus norvegicus |
| Fu | 0.1 | - | Rattus norvegicus |
| Fu | 0.1 | - | Canis lupus familiaris |
| Fu | 0.07 | - | Homo sapiens |
| T1/2 | 1.583 | hr | Rattus norvegicus |
| T1/2 | 1.667 | hr | Canis lupus familiaris |
| T1/2 | 0.08333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fusion glycoprotein F0 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T... | 33729773 |
| Respiratory syncytial virus | EC50 | = | 31.0 | nM | 7.51 | Antiviral activity against Respiratory syncytial virus | 30411898 |
| Human orthopneumovirus | EC50 | = | 31.0 | nM | 7.51 | Antiviral activity against Respiratory syncytial virus A2 infected in African gr... | 33729773 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33729773 | 10.1021/acs.jmedchem.0c01882 | ADMET | 21 |
| 33729773 | 10.1021/acs.jmedchem.0c01882 | No relevant target | 2 |
| 30411898 | 10.1021/acs.jmedchem.8b01361 | Respiratory syncytial virus | 1 |
| 33729773 | 10.1021/acs.jmedchem.0c01882 | Human orthopneumovirus | 1 |
| 33729773 | 10.1021/acs.jmedchem.0c01882 | Vero | 1 |
| 33729773 | 10.1021/acs.jmedchem.0c01882 | Fusion glycoprotein F0 | 1 |
Data from ChEMBL 36 via Core Engine