Compound Detail
CHEMBL5597302
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Basic Information
| ChEMBL ID | CHEMBL5597302 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSWBNVSYNXBXGM-GFCCVEGCSA-N |
1
Targets
1
Activities
1
Assay Types
14
PK Parameters
5
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
2.75
ALogP
5
HBA
2
HBD
84.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.61 | 4.61 | 24400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 116473.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 410278.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 124680.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 424458.0 | ng.hr.mL-1 | Mus musculus |
| CL | 0.6733 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 43.35 | ug.mL-1 | Mus musculus |
| F | 56.7 | % | Mus musculus |
| MRT | 7.8 | hr | Mus musculus |
| MRT | 6.85 | hr | Mus musculus |
| T1/2 | 6.163 | hr | Mus musculus |
| T1/2 | 2.001 | hr | Homo sapiens |
| T1/2 | 7.01 | hr | Mus musculus |
| T1/2 | 5.14 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 24400.0 | nM | 4.61 | Inhibition of human ERG expressed in HEK293 cells by whole cell manual patch cla... | 39166949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39166949 | 10.1021/acs.jmedchem.4c00441 | ADMET | 25 |
| 39166949 | 10.1021/acs.jmedchem.4c00441 | Mycobacterium tuberculosis | 6 |
| 39166949 | 10.1021/acs.jmedchem.4c00441 | Mycobacterium marinum | 6 |
| 39166949 | 10.1021/acs.jmedchem.4c00441 | HK-2 | 1 |
| 39166949 | 10.1021/acs.jmedchem.4c00441 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine