Compound Detail
CHEMBL4128560
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Basic Information
| ChEMBL ID | CHEMBL4128560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKJSPADAIIGASU-OAHLLOKOSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
434.9
MW (Da)
2.66
ALogP
8
HBA
1
HBD
101.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.39
Ki 1 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 80S Ribosome CHEMBL3987582 | IC50 | 5.39 | 5.21 | 4100.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.9 | 4.9 | 12700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.7 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 80S Ribosome | IC50 | = | 4100.0 | nM | 5.39 | Binding affinity to 80S ribosome in human HuH7 cells harboring pCMV-truncated hu... | 29878763 |
| 80S Ribosome | IC50 | = | 9240.0 | nM | 5.03 | Binding affinity to 80S ribosome in human HuH7 cells assessed as inhibition of P... | 29878763 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 12700.0 | nM | 4.9 | Inhibition of dofetilide binding to human ERG by fluorescence polarization assay | 29878763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29878763 | 10.1021/acs.jmedchem.8b00650 | ADMET | 2 |
| 29878763 | 10.1021/acs.jmedchem.8b00650 | 80S Ribosome | 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 |
Data from ChEMBL 36 via Core Engine