Compound Detail
CHEMBL3321871
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Basic Information
| ChEMBL ID | CHEMBL3321871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFMXQZLKABRSKQ-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
14
PK Parameters
11
Publications
0
Known Names
Molecular Properties
387.3
MW (Da)
3.22
ALogP
5
HBA
2
HBD
60.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.39 | 7.03 | 40.5 | 6 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1161.87 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4798.52 | ng.hr.mL-1 | Plasmodium berghei |
| AUC | 45359.4 | ng.hr.mL-1 | Plasmodium berghei |
| CL | 4.1 | mL.min-1.g-1 | Homo sapiens |
| CL | 15.2 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 870.0 | nM | Rattus norvegicus |
| Cmax | 1200.0 | nM | Plasmodium berghei |
| Cmax | 16350.0 | nM | Plasmodium berghei |
| F | 100.0 | % | Rattus norvegicus |
| Fu | 0.115 | - | Homo sapiens |
| T1/2 | 8.9 | hr | Rattus norvegicus |
| T1/2 | 7.2 | hr | Rattus norvegicus |
| T1/2 | 7.3 | hr | Plasmodium berghei |
| T1/2 | 5.1 | hr | Plasmodium berghei |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 40.5 | nM | 7.39 | Antiplasmodial activity against Plasmodium falciparum SB1-A6 harboring mutations... | 25007124 |
| Plasmodium falciparum | IC50 | = | 53.0 | nM | 7.28 | Antiplasmodial activity against Plasmodium falciparum NF54 by SYBR-green based a... | 25007124 |
| Plasmodium falciparum | IC50 | = | 80.0 | nM | 7.1 | Antiplasmodial activity against Plasmodium falciparum K1 by SYBR-green based ass... | 25007124 |
| Plasmodium falciparum | IC50 | = | 106.8 | nM | 6.97 | Antiplasmodial activity against Plasmodium falciparum Dd2 harboring mutations co... | 25007124 |
| Plasmodium falciparum | IC50 | = | 184.9 | nM | 6.73 | Antiplasmodial activity against Plasmodium falciparum 7G8 harboring mutations co... | 25007124 |
| Plasmodium falciparum | IC50 | = | 197.0 | nM | 6.71 | Antiplasmodial activity against Plasmodium falciparum W2 harboring mutations con... | 25007124 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of human ERG | 25007124 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25007124 | 10.1021/jm500715u | Plasmodium falciparum | 14 |
| 25007124 | 10.1021/jm500715u | Plasmodium berghei | 10 |
| 25007124 | 10.1021/jm500715u | Rattus norvegicus | 7 |
| 25007124 | 10.1021/jm500715u | ADMET | 5 |
| 25007124 | 10.1021/jm500715u | Liver microsome | 4 |
| 25007124 | 10.1021/jm500715u | No relevant target | 2 |
| 25007124 | 10.1021/jm500715u | Unchecked | 1 |
| 25007124 | 10.1021/jm500715u | Plasma | 1 |
| 25007124 | 10.1021/jm500715u | Hepatocyte | 1 |
| 25007124 | 10.1021/jm500715u | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 25007124 | 10.1021/jm500715u | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine