Compound Detail
CHEMBL5169763
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Basic Information
| ChEMBL ID | CHEMBL5169763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLPSCOCJCGVPTM-WCQYABFASA-N |
2
Targets
4
Activities
2
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
1.50
ALogP
8
HBA
2
HBD
88.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.54
IC50 2 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.54 | 7.54 | 29.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.04 | 4.94 | 9200.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2998.58 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 25.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 25.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 26.9 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 51.7 | mL.min-1.g-1 | Rattus norvegicus |
| Cmax | 669.0 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 29.0 | nM | 7.54 | Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... | 35229610 |
| Plasmodium falciparum | EC50 | = | 29.0 | nM | 7.54 | Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... | 35229610 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 9200.0 | nM | 5.04 | Inhibition of hERG by Qpatch-clamp method | 35229610 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 14400.0 | nM | 4.84 | Inhibition of hERG by Qpatch-clamp method | 35229610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35229610 | 10.1021/acs.jmedchem.1c01995 | ADMET | 6 |
| 35229610 | 10.1021/acs.jmedchem.1c01995 | No relevant target | 4 |
| 35229610 | 10.1021/acs.jmedchem.1c01995 | Plasmodium falciparum | 2 |
| 35229610 | 10.1021/acs.jmedchem.1c01995 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
Data from ChEMBL 36 via Core Engine