Compound Detail
CHEMBL5412185
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COc1cc(NC(C(=O)c2c[nH]c3cc(OC)c(F)cc23)c2ccc(F)cc2OC)cc(OCCO)c1
Basic Information
| ChEMBL ID | CHEMBL5412185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWMJPKSKOAIRHP-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
4.88
ALogP
7
HBA
3
HBD
102.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 2 CHEMBL613966 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 8.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 8.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 2 | EC50 | = | 5.0 | nM | 8.3 | Antiviral activity against DENV-2 16681 expressing eGFP infected in african gree... | 37389813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37389813 | 10.1021/acs.jmedchem.3c00403 | ADMET | 3 |
| 37389813 | 10.1021/acs.jmedchem.3c00403 | dengue virus type 2 | 1 |
| 37389813 | 10.1021/acs.jmedchem.3c00403 | Vero | 1 |
Data from ChEMBL 36 via Core Engine