Compound Detail
CHEMBL3889668
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COc1cc(NC(C(=O)c2c[nH]c3cc(F)ccc23)c2ccc(Cl)cc2OC)cc(S(C)(=O)=O)c1
Basic Information
| ChEMBL ID | CHEMBL3889668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTAWZGPWZPPXCQ-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
517.0
MW (Da)
5.42
ALogP
6
HBA
2
HBD
97.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 9.59 | 8.93 | 0.3 | 3 |
| dengue virus type 1 CHEMBL613360 | EC50 | 8.7 | 8.2 | 2.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10000.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 0.26 | nM | 9.59 | Antiviral activity against eGPF-labeled DENV2 16681 infected in African green mo... | 28105266 |
| NON-PROTEIN TARGET | EC50 | = | 0.52 | nM | 9.28 | Antiviral activity against eGPF-labeled DENV2 16681 infected in African green mo... | 28105266 |
| dengue virus type 1 | EC50 | = | 2.0 | nM | 8.7 | Antiviral activity against DENV-1 TC974#666 infected in african green monkey Ver... | 38482827 |
| NON-PROTEIN TARGET | EC50 | = | 12.0 | nM | 7.92 | Antiviral activity against eGPF-labeled DENV2 16681 infected in African green mo... | 28105266 |
| dengue virus type 1 | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against DENV-1 TC974#666 infected in african green monkey Ver... | 38482827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28105266 | 10.1021/acsmedchemlett.6b00513 | NON-PROTEIN TARGET | 6 |
| 28105266 | 10.1021/acsmedchemlett.6b00513 | Unchecked | 3 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | ADMET | 3 |
| 38482827 | 10.1021/acs.jmedchem.3c02336 | dengue virus type 1 | 2 |
Data from ChEMBL 36 via Core Engine