Compound Detail
CHEMBL5314530
MOSNODENVIR 🧪 Phase II
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🧪 Phase II
COc1cc(N[C@H](C(=O)c2c[nH]c3ccc(OC(F)(F)F)cc23)c2ccc(Cl)cc2OC)cc(S(C)(=O)=O)c1
Basic Information
| ChEMBL ID | CHEMBL5314530 |
| Name | MOSNODENVIR |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | QNOPDDHSGQQLCV-DEOSSOPVSA-N |
7
Targets
7
Activities
2
Assay Types
21
PK Parameters
14
Publications
3
Known Names
3
Indications
Molecular Properties
583.0
MW (Da)
6.18
ALogP
7
HBA
2
HBD
106.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Dengue Severe Dengue Virus Diseases
Activity Summary
EC50 4 meas. best 10.24
IC50 3 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 2 CHEMBL613966 | EC50 | 10.24 | 10.24 | 0.1 | 1 |
| dengue virus type 1 CHEMBL613360 | EC50 | 9.7 | 9.7 | 0.2 | 1 |
| dengue virus type 3 CHEMBL612717 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| dengue virus type 4 CHEMBL613728 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 15370.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 35600.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2940.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 8973.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 4.9 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.97 | mL.min-1.kg-1 | Mus musculus |
| CL | 6.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 2.45 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 1078.94 | nM | Rattus norvegicus |
| Cmax | 4682.84 | nM | Mus musculus |
| Cmax | 620.95 | nM | Canis lupus familiaris |
| Cmax | 1051.49 | nM | Macaca fascicularis |
| F | 58.0 | % | Rattus norvegicus |
| F | 108.0 | % | Mus musculus |
| F | 51.0 | % | Canis lupus familiaris |
| F | 50.0 | % | Macaca fascicularis |
| T1/2 | 12.4 | hr | Rattus norvegicus |
| T1/2 | 6.2 | hr | Mus musculus |
| T1/2 | 7.3 | hr | Canis lupus familiaris |
| T1/2 | 9.57 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 2 | EC50 | = | 0.057 | nM | 10.24 | Antiviral activity against DENV-2 16681 expressing eGFP infected in african gree... | 38482827 |
| dengue virus type 1 | EC50 | = | 0.2 | nM | 9.7 | Antiviral activity against DENV-1 TC974#666 infected in african green monkey Ver... | 38482827 |
| dengue virus type 3 | EC50 | = | 2.0 | nM | 8.7 | Antiviral activity against DENV-3 H87 infected in african green monkey Vero cell... | 38482827 |
| dengue virus type 4 | EC50 | = | 11.0 | nM | 7.96 | Antiviral activity against DENV-4 H241 infected in african green monkey Vero cel... | 38482827 |
| Cytochrome P450 2C9 | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of human CYP2C9 preincubated for 5 mins followed by NADPH addition me... | 38482827 |
| Cytochrome P450 2C8 | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of human CYP2C8 preincubated for 5 mins followed by NADPH addition me... | 38482827 |
| Cytochrome P450 2C19 | IC50 | = | 10300.0 | nM | 4.99 | Inhibition of human CYP2C19 preincubated for 5 mins followed by NADPH addition m... | 38482827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38482827 | 10.1021/acs.jmedchem.3c02336 | ADMET | 46 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | No relevant target | 6 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | dengue virus type 2 | 2 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | dengue virus type 1 | 1 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | dengue virus type 3 | 1 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | dengue virus type 4 | 1 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | Cytochrome P450 1A2 | 1 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | Cytochrome P450 2C8 | 1 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | Cytochrome P450 2C9 | 1 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | Cytochrome P450 2C19 | 1 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | Cytochrome P450 2D6 | 1 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | Cytochrome P450 3A4 | 1 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | Cytochrome P450 3A5 | 1 |
Data from ChEMBL 36 via Core Engine