Compound Detail
CHEMBL2042321
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Basic Information
| ChEMBL ID | CHEMBL2042321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQHKDYFLRJIBLX-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
11
PK Parameters
8
Publications
0
Known Names
Molecular Properties
232.3
MW (Da)
1.97
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.55
IC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 2 CHEMBL613966 | EC50 | 8.55 | 8.55 | 2.8 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.7 | 4.7 | 20200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2225.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1559.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 109.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1071.94 | nM | Rattus norvegicus |
| F | 69.0 | % | Rattus norvegicus |
| MRT | 7.2 | hr | Rattus norvegicus |
| MRT | 1.8 | hr | Rattus norvegicus |
| T1/2 | 5.0 | hr | Rattus norvegicus |
| T1/2 | 1.3 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
| Vd | 11.7 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 2 | EC50 | = | 2.8 | nM | 8.55 | Antiviral activity against Dengue virus 2 infected in BHK-D2RepT replicon system... | 22448770 |
| dengue virus type 2 | EC50 | = | 2.8 | nM | 8.55 | Antiviral activity against DENV2 New Guinea C strain infected in Huh7 cells afte... | 32631507 |
| dengue virus type 2 | EC50 | = | 2.8 | nM | 8.55 | Antiviral activity against DENV2 New Guinea C strain infected in human Huh7 cell... | 34624490 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 20200.0 | nM | 4.7 | Inhibition of human ERG expressed in HEK293 cells by patch clamp assay | 22448770 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22448770 | 10.1021/jm2015952 | Rattus norvegicus | 11 |
| 22448770 | 10.1021/jm2015952 | dengue virus type 2 | 5 |
| 22448770 | 10.1021/jm2015952 | ADMET | 1 |
| 22448770 | 10.1021/jm2015952 | Unchecked | 1 |
| 22448770 | 10.1021/jm2015952 | dengue virus type 1 | 1 |
| 22448770 | 10.1021/jm2015952 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 32631507 | 10.1016/j.bmcl.2020.127284 | dengue virus type 2 | 1 |
| 34624490 | 10.1016/j.bmcl.2021.128407 | dengue virus type 2 | 1 |
Data from ChEMBL 36 via Core Engine