Compound Detail
CHEMBL2062774
VAPENDAVIR 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL2062774 |
| Name | VAPENDAVIR |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | DKSVBVKHUICELN-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
25
PK Parameters
20
Publications
3
Known Names
1
Indications
1
Mechanisms
Molecular Properties
382.5
MW (Da)
4.01
ALogP
7
HBA
0
HBD
73.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| VP1 capsid protein inhibitor | INHIBITOR | VP1 capsid protein | ✓ | ✓ |
Indications
Asthma
Activity Summary
EC50 5 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| rhinovirus B14 CHEMBL613759 | EC50 | 7.51 | 6.2933 | 31.0 | 3 |
| Enterovirus A71 CHEMBL612436 | EC50 | 6.44 | 6.36 | 360.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 483000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 489000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 202000.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 121000.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 13758.0 | ng.hr.mL-1 | Homo sapiens |
| CL | 8.13 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 29.51 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 30.2 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 58829.68 | nM | Rattus norvegicus |
| Cmax | 46279.35 | nM | Rattus norvegicus |
| Cmax | 28761.18 | nM | Canis lupus familiaris |
| Cmax | 15949.38 | nM | Canis lupus familiaris |
| Cmax | 4941.69 | nM | Homo sapiens |
| F | 94.0 | % | Rattus norvegicus |
| F | 95.0 | % | Rattus norvegicus |
| T1/2 | 51.6 | hr | Rattus norvegicus |
| T1/2 | 46.4 | hr | Rattus norvegicus |
| T1/2 | 18.3 | hr | Canis lupus familiaris |
| T1/2 | 15.9 | hr | Canis lupus familiaris |
| T1/2 | 11.8 | hr | Homo sapiens |
| Tmax | 16.0 | hr | Rattus norvegicus |
| Tmax | 11.2 | hr | Rattus norvegicus |
| Tmax | 14.7 | hr | Canis lupus familiaris |
| Tmax | 7.7 | hr | Canis lupus familiaris |
| Tmax | 1.03 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| rhinovirus B14 | EC50 | = | 31.0 | nM | 7.51 | Antiviral activity against Human rhinovirus B14 infected in human H1HeLa cells a... | 28581749 |
| rhinovirus B14 | EC50 | = | 180.0 | nM | 6.75 | Antiviral activity against Human rhinovirus B14 harboring VP1 A150V/E276K double... | 28581749 |
| Enterovirus A71 | EC50 | = | 360.0 | nM | 6.44 | Antiviral activity against Enterovirus A71 infected in human MRC5 cells assessed... | 39088999 |
| Enterovirus A71 | EC50 | = | 530.0 | nM | 6.28 | Antiviral activity against Enterovirus A71 infected in human RD cells assessed a... | 39088999 |
| rhinovirus B14 | EC50 | = | 24208.0 | nM | 4.62 | Antiviral activity against Human rhinovirus B14 harboring VP1 C199Y mutant infec... | 28581749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900468 | 10.1021/ml2002955 | Human rhinovirus sp. | 10 |
| 24900468 | 10.1021/ml2002955 | Rattus norvegicus | 10 |
| 24900468 | 10.1021/ml2002955 | Canis familiaris | 8 |
| - | 10.6019/CHEMBL3301361 | ADMET | 6 |
| 24900468 | 10.1021/ml2002955 | Homo sapiens | 6 |
| 28581749 | 10.1021/acs.jmedchem.7b00175 | rhinovirus B14 | 5 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| - | 10.6019/CHEMBL4513161 | Pseudomonas aeruginosa | 2 |
| 39088999 | 10.1016/j.ejmech.2024.116658 | Enterovirus A71 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 24900468 | 10.1021/ml2002955 | Influenza B virus | 1 |
| 24900468 | 10.1021/ml2002955 | Human alphaherpesvirus 2 | 1 |
| 24900468 | 10.1021/ml2002955 | Influenza A virus | 1 |
| 24900468 | 10.1021/ml2002955 | Respiratory syncytial virus | 1 |
| 24900468 | 10.1021/ml2002955 | NON-PROTEIN TARGET | 1 |
| 24900468 | 10.1021/ml2002955 | rhinovirus A2 | 1 |
| 28581749 | 10.1021/acs.jmedchem.7b00175 | Unchecked | 1 |
| - | 10.6019/CHEMBL4513161 | Candida albicans | 1 |
| 39088999 | 10.1016/j.ejmech.2024.116658 | RD | 1 |
| - | 10.6019/CHEMBL4513161 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine