Compound Detail
CHEMBL5542213
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COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccc(F)cc2)cc(S(=O)(=O)CCCO)c1
Basic Information
| ChEMBL ID | CHEMBL5542213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSELPSQRPWJVJH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
4.51
ALogP
6
HBA
3
HBD
108.5
PSA (Ų)
0.28
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 2 CHEMBL613966 | EC50 | 6.64 | 6.64 | 230.0 | 1 |
| dengue virus type 4 CHEMBL613728 | EC50 | 4.85 | 4.85 | 14000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 66.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 2 | EC50 | = | 230.0 | nM | 6.64 | Antiviral activity against DENV-2 16681 expressing eGFP infected in african gree... | 38482827 |
| dengue virus type 4 | EC50 | = | 14000.0 | nM | 4.85 | 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 | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine