Compound Detail
CHEMBL5415953
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Basic Information
| ChEMBL ID | CHEMBL5415953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTXROYOKCRMVHX-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
19
PK Parameters
7
Publications
0
Known Names
Molecular Properties
498.9
MW (Da)
5.38
ALogP
6
HBA
3
HBD
92.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 9.0
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 2 CHEMBL613966 | EC50 | 9.0 | 9.0 | 1.0 | 2 |
| dengue virus type 1 CHEMBL613360 | EC50 | 8.1 | 8.1 | 8.0 | 1 |
| dengue virus type 3 CHEMBL612717 | EC50 | 7.2 | 7.2 | 63.0 | 1 |
| dengue virus type 4 CHEMBL613728 | EC50 | 6.62 | 6.53 | 240.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2430.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1410.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 6030.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 29500.0 | ng.hr.mL-1 | Mus musculus |
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 9.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 32.0 | mL.min-1.g-1 | Mus musculus |
| CL | 46.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 16.6 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 384.82 | nM | Rattus norvegicus |
| Cmax | 871.85 | nM | Mus musculus |
| Cmax | 3447.31 | nM | Mus musculus |
| Cmax | 10221.67 | nM | Mus musculus |
| F | 69.0 | % | Rattus norvegicus |
| F | 40.0 | % | Mus musculus |
| F | 52.0 | % | Mus musculus |
| F | 85.0 | % | Mus musculus |
| T1/2 | 6.4 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 2 | EC50 | = | 1.0 | nM | 9.0 | Antiviral activity against DENV-2 16681 infected in african green monkey Vero ce... | 37389813 |
| dengue virus type 2 | EC50 | = | 1.0 | nM | 9.0 | Antiviral activity against DENV-2 16681 infected in african green monkey Vero ce... | 37389813 |
| dengue virus type 1 | EC50 | = | 8.0 | nM | 8.1 | Antiviral activity against DENV-1 TC974#666 infected in african green monkey Ver... | 37389813 |
| dengue virus type 3 | EC50 | = | 63.0 | nM | 7.2 | Antiviral activity against DENV-3 H87 infected in african green monkey Vero cell... | 37389813 |
| dengue virus type 4 | EC50 | = | 240.0 | nM | 6.62 | Antiviral activity against DENV-4 H241 infected in african green monkey Vero cel... | 37389813 |
| dengue virus type 4 | EC50 | = | 360.0 | nM | 6.44 | Antiviral activity against DENV-4 H241 infected in african green monkey Vero cel... | 37389813 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 10000.0 | nM | 5.0 | Displacement of [3H]Dofetilide from human ERG | 37389813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37389813 | 10.1021/acs.jmedchem.3c00403 | ADMET | 22 |
| 37389813 | 10.1021/acs.jmedchem.3c00403 | dengue virus type 2 | 4 |
| 37389813 | 10.1021/acs.jmedchem.3c00403 | dengue virus type 4 | 2 |
| 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 | No relevant target | 1 |
| 37389813 | 10.1021/acs.jmedchem.3c00403 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine