Compound Detail
CHEMBL5400299
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Basic Information
| ChEMBL ID | CHEMBL5400299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZUXECAWLOHQLW-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
14
PK Parameters
7
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
4.86
ALogP
5
HBA
3
HBD
83.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 2 CHEMBL613966 | EC50 | 7.96 | 7.6825 | 11.0 | 4 |
| dengue virus type 1 CHEMBL613360 | EC50 | 7.31 | 7.31 | 49.0 | 1 |
| dengue virus type 3 CHEMBL612717 | EC50 | 6.38 | 6.38 | 420.0 | 1 |
| dengue virus type 4 CHEMBL613728 | EC50 | 6.06 | 6.06 | 870.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4370.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| 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 | Rattus norvegicus |
| CL | 12.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 26.0 | mL.min-1.g-1 | Mus musculus |
| CL | 30.0 | mL.min-1.g-1 | Mus musculus |
| CL | 13.9 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 37.1 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 651.99 | nM | Rattus norvegicus |
| F | 40.0 | % | Rattus norvegicus |
| T1/2 | 6.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 2 | EC50 | = | 11.0 | nM | 7.96 | Antiviral activity against DENV-2 16681 expressing eGFP infected in african gree... | 37389813 |
| dengue virus type 2 | EC50 | = | 12.0 | nM | 7.92 | Antiviral activity against DENV-2 16681 infected in african green monkey Vero ce... | 37389813 |
| dengue virus type 2 | EC50 | = | 15.0 | nM | 7.82 | Antiviral activity against DENV-2 16681 expressing eGFP infected in african gree... | 37389813 |
| dengue virus type 1 | EC50 | = | 49.0 | nM | 7.31 | Antiviral activity against DENV-1 TC974#666 infected in african green monkey Ver... | 37389813 |
| dengue virus type 2 | EC50 | = | 93.0 | nM | 7.03 | Antiviral activity against DENV-2 16681 expressing eGFP infected in african gree... | 37389813 |
| dengue virus type 3 | EC50 | = | 420.0 | nM | 6.38 | Antiviral activity against DENV-3 H87 infected in african green monkey Vero cell... | 37389813 |
| dengue virus type 4 | EC50 | = | 870.0 | nM | 6.06 | Antiviral activity against DENV-4 H241 infected in african green monkey Vero cel... | 37389813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37389813 | 10.1021/acs.jmedchem.3c00403 | ADMET | 15 |
| 37389813 | 10.1021/acs.jmedchem.3c00403 | dengue virus type 2 | 4 |
| 37389813 | 10.1021/acs.jmedchem.3c00403 | No relevant target | 4 |
| 37389813 | 10.1021/acs.jmedchem.3c00403 | Vero | 3 |
| 37389813 | 10.1021/acs.jmedchem.3c00403 | dengue virus type 1 | 1 |
| 37389813 | 10.1021/acs.jmedchem.3c00403 | dengue virus type 3 | 1 |
| 37389813 | 10.1021/acs.jmedchem.3c00403 | dengue virus type 4 | 1 |
Data from ChEMBL 36 via Core Engine