Compound Detail
CHEMBL5434251
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Basic Information
| ChEMBL ID | CHEMBL5434251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYTUEFVZPMFTGQ-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
9
PK Parameters
7
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
4.45
ALogP
7
HBA
2
HBD
95.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.27 | 6.37 | 54.0 | 4 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 668.1 | ng.hr.mL-1 | Mus musculus |
| AUC | 282.94 | ng.hr.mL-1 | Mus musculus |
| CL | 165.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 400.0 | nM | Mus musculus |
| F | 65.2 | % | Mus musculus |
| T1/2 | 3.1 | hr | Mus musculus |
| T1/2 | 3.8 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Vd | 43.6 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 54.0 | nM | 7.27 | Antiplasmodial activity against Plasmodium falciparum NF54 infected in human ery... | 38628794 |
| Plasmodium falciparum | IC50 | = | 82.0 | nM | 7.09 | Antiplasmodial activity against Plasmodium falciparum K1 infected in human eryth... | 38628794 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 420.0 | nM | 6.38 | Inhibition of human ERG expressed in CHO K1 cells measured after 4 min by QPatch... | 38628794 |
| Plasmodium falciparum | IC50 | = | 1620.0 | nM | 5.79 | Antiplasmodial activity against immature stage gametocytes Plasmodium falciparum... | 38628794 |
| Plasmodium falciparum | IC50 | = | 4620.0 | nM | 5.33 | Antiplasmodial activity against late stage gametocytes Plasmodium falciparum NF5... | 38628794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38628794 | 10.1021/acsmedchemlett.3c00496 | ADMET | 12 |
| 38628794 | 10.1021/acsmedchemlett.3c00496 | Plasmodium falciparum | 4 |
| 38628794 | 10.1021/acsmedchemlett.3c00496 | Plasmodium berghei | 2 |
| 38628794 | 10.1021/acsmedchemlett.3c00496 | Unchecked | 2 |
| 38628794 | 10.1021/acsmedchemlett.3c00496 | No relevant target | 1 |
| 38628794 | 10.1021/acsmedchemlett.3c00496 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 38628794 | 10.1021/acsmedchemlett.3c00496 | CHO | 1 |
Data from ChEMBL 36 via Core Engine