Compound Detail
CHEMBL5199435
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Basic Information
| ChEMBL ID | CHEMBL5199435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPYRIDXFRONXQJ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
1.90
ALogP
8
HBA
2
HBD
88.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.77
IC50 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.77 | 7.77 | 17.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.75 | 4.75 | 17700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7624.49 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 25.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 25.1 | mL.min-1.g-1 | Rattus norvegicus |
| Cmax | 1367.0 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 17.0 | nM | 7.77 | Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... | 35229610 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 17700.0 | nM | 4.75 | Inhibition of hERG by Qpatch-clamp method | 35229610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35229610 | 10.1021/acs.jmedchem.1c01995 | ADMET | 4 |
| 35229610 | 10.1021/acs.jmedchem.1c01995 | No relevant target | 2 |
| 35229610 | 10.1021/acs.jmedchem.1c01995 | Plasmodium falciparum | 1 |
| 35229610 | 10.1021/acs.jmedchem.1c01995 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine