Compound Detail
CHEMBL4218426
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COc1cc(NC(C(=O)c2c[nH]c3cc(CCS(C)(=O)=O)ccc23)c2ccccc2)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL4218426 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFZIKWRCYNHBKH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
4.81
ALogP
6
HBA
2
HBD
97.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 2 CHEMBL613966 | EC50 | 6.39 | 6.39 | 406.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 2 | EC50 | = | 406.0 | nM | 6.39 | Antiviral activity against Dengue virus 2 Rega infected in African green monkey ... | 30149709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30149709 | 10.1021/acs.jmedchem.8b00913 | ADMET | 1 |
| 30149709 | 10.1021/acs.jmedchem.8b00913 | dengue virus type 2 | 1 |
| 30149709 | 10.1021/acs.jmedchem.8b00913 | Vero | 1 |
| 30149709 | 10.1021/acs.jmedchem.8b00913 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine