Compound Detail
CHEMBL5559307
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COc1cc(NC(C(=O)c2c[nH]c3cc(OC)c(C)cc23)c2ccc(Cl)cc2OCCO)cc(S(C)(=O)=O)c1
Basic Information
| ChEMBL ID | CHEMBL5559307 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGSNSZXMZVTDLE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
573.1
MW (Da)
4.96
ALogP
8
HBA
3
HBD
127.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 2 CHEMBL613966 | EC50 | 9.43 | 9.43 | 0.4 | 1 |
| dengue virus type 1 CHEMBL613360 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| dengue virus type 3 CHEMBL612717 | EC50 | 7.77 | 7.77 | 17.0 | 1 |
| dengue virus type 4 CHEMBL613728 | EC50 | 7.28 | 7.28 | 53.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1200.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8000.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 21.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.103 | ug.mL-1 | Rattus norvegicus |
| F | 16.0 | % | Rattus norvegicus |
| T1/2 | 4.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 2 | EC50 | = | 0.37 | nM | 9.43 | Antiviral activity against DENV-2 16681 expressing eGFP infected in african gree... | 38482827 |
| dengue virus type 1 | EC50 | = | 2.0 | nM | 8.7 | Antiviral activity against DENV-1 TC974#666 infected in african green monkey Ver... | 38482827 |
| dengue virus type 3 | EC50 | = | 17.0 | nM | 7.77 | Antiviral activity against DENV-3 H87 infected in african green monkey Vero cell... | 38482827 |
| dengue virus type 4 | EC50 | = | 53.0 | nM | 7.28 | Antiviral activity against DENV-4 H241 infected in african green monkey Vero cel... | 38482827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38482827 | 10.1021/acs.jmedchem.3c02336 | ADMET | 11 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | dengue virus type 1 | 1 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | dengue virus type 2 | 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 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine