Compound Detail
CHEMBL5566989
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COc1cc(NC(C(=O)c2c[nH]c3cc(F)ccc23)c2ccc(Cl)cc2OCCO)cc(S(C)(=O)=O)c1
Basic Information
| ChEMBL ID | CHEMBL5566989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDASBZISIFGXHA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
547.0
MW (Da)
4.78
ALogP
7
HBA
3
HBD
117.7
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 2 CHEMBL613966 | EC50 | 9.34 | 9.34 | 0.5 | 1 |
| dengue virus type 1 CHEMBL613360 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| dengue virus type 3 CHEMBL612717 | EC50 | 8.05 | 8.05 | 9.0 | 1 |
| dengue virus type 4 CHEMBL613728 | EC50 | 7.15 | 7.15 | 71.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8000.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 2 | EC50 | = | 0.46 | nM | 9.34 | Antiviral activity against DENV-2 16681 expressing eGFP infected in african gree... | 38482827 |
| dengue virus type 1 | EC50 | = | 1.0 | nM | 9.0 | Antiviral activity against DENV-1 TC974#666 infected in african green monkey Ver... | 38482827 |
| dengue virus type 3 | EC50 | = | 9.0 | nM | 8.05 | Antiviral activity against DENV-3 H87 infected in african green monkey Vero cell... | 38482827 |
| dengue virus type 4 | EC50 | = | 71.0 | nM | 7.15 | 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