Compound Detail
CHEMBL4129620
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Basic Information
| ChEMBL ID | CHEMBL4129620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJRIWRFBPGSPPK-XMMPIXPASA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
5.30
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.50
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.66 | 5.66 | 2200.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 57.7 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 10.7 | mL.min-1.g-1 | Homo sapiens |
| CL | 10.7 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 2200.0 | nM | 5.66 | Inhibition of dofetilide binding to human ERG by fluorescence polarization assay | 29878763 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 2200.0 | nM | 5.66 | Binding affinity to human ERG by dofetilide fluorescence polarization binding as... | 30482620 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29878763 | 10.1021/acs.jmedchem.8b00650 | ADMET | 2 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | 80S Ribosome | 2 |
| 30482620 | 10.1016/j.bmcl.2018.10.029 | ADMET | 2 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | No relevant target | 1 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30482620 | 10.1016/j.bmcl.2018.10.029 | No relevant target | 1 |
| 30482620 | 10.1016/j.bmcl.2018.10.029 | 80S Ribosome | 1 |
| 30482620 | 10.1016/j.bmcl.2018.10.029 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine