Compound Detail
CHEMBL3895322
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COc1cc(NC(C(=O)c2c[nH]c3cc(OC)c(C)cc23)c2ccc(Cl)cc2OC)cc(S(C)(=O)=O)c1
Basic Information
| ChEMBL ID | CHEMBL3895322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWTRKJAFUKKWIJ-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
7
PK Parameters
6
Publications
0
Known Names
Molecular Properties
543.0
MW (Da)
5.60
ALogP
7
HBA
2
HBD
106.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 2 CHEMBL613966 | EC50 | 9.7 | 8.2 | 0.2 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 9.57 | 8.505 | 0.3 | 2 |
| dengue virus type 1 CHEMBL613360 | EC50 | 9.05 | 9.03 | 0.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5140.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8000.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 23.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 683.19 | nM | Rattus norvegicus |
| F | 74.0 | % | Rattus norvegicus |
| T1/2 | 4.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 2 | EC50 | = | 0.2 | nM | 9.7 | Antiviral activity against DENV-2 16681 expressing eGFP infected in african gree... | 38482827 |
| NON-PROTEIN TARGET | EC50 | = | 0.27 | nM | 9.57 | Antiviral activity against eGPF-labeled DENV2 16681 infected in African green mo... | 28105266 |
| dengue virus type 1 | EC50 | = | 0.9 | nM | 9.05 | Antiviral activity against DENV-1 TC974#666 infected in african green monkey Ver... | 38482827 |
| dengue virus type 1 | EC50 | = | 0.97 | nM | 9.01 | Antiviral activity against DENV-1 TC974#666 infected in african green monkey Ver... | 38482827 |
| NON-PROTEIN TARGET | EC50 | = | 36.0 | nM | 7.44 | Antiviral activity against eGPF-labeled DENV2 16681 infected in African green mo... | 28105266 |
| dengue virus type 2 | EC50 | = | 200.0 | nM | 6.7 | Antiviral activity against DENV-2 16681 expressing eGFP infected in african gree... | 38482827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38482827 | 10.1021/acs.jmedchem.3c02336 | ADMET | 10 |
| 28105266 | 10.1021/acsmedchemlett.6b00513 | NON-PROTEIN TARGET | 4 |
| 28105266 | 10.1021/acsmedchemlett.6b00513 | Unchecked | 2 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | dengue virus type 1 | 2 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | dengue virus type 2 | 2 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine