Compound Detail
CHEMBL3321972
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Basic Information
| ChEMBL ID | CHEMBL3321972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBFBLQCDCBRLRG-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
14
PK Parameters
10
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
4.53
ALogP
4
HBA
2
HBD
56.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.44 | 7.335 | 36.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2252.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 20271.6 | ng.hr.mL-1 | Plasmodium berghei |
| AUC | 49027.24 | ng.hr.mL-1 | Plasmodium berghei |
| CL | 4.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 14.9 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 500.0 | nM | Rattus norvegicus |
| Cmax | 5200.0 | nM | Plasmodium berghei |
| Cmax | 8800.0 | nM | Plasmodium berghei |
| F | 79.0 | % | Rattus norvegicus |
| Fu | 0.134 | - | Homo sapiens |
| T1/2 | 14.9 | hr | Rattus norvegicus |
| T1/2 | 19.2 | hr | Rattus norvegicus |
| T1/2 | 9.3 | hr | Plasmodium berghei |
| T1/2 | 18.5 | hr | Plasmodium berghei |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 36.0 | nM | 7.44 | Antiplasmodial activity against Plasmodium falciparum NF54 by SYBR-green based a... | 25007124 |
| Plasmodium falciparum | IC50 | = | 59.0 | nM | 7.23 | Antiplasmodial activity against Plasmodium falciparum K1 by SYBR-green based ass... | 25007124 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of human ERG | 25007124 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25007124 | 10.1021/jm500715u | Plasmodium berghei | 10 |
| 25007124 | 10.1021/jm500715u | Rattus norvegicus | 7 |
| 25007124 | 10.1021/jm500715u | ADMET | 3 |
| 25007124 | 10.1021/jm500715u | Plasmodium falciparum | 2 |
| 25007124 | 10.1021/jm500715u | No relevant target | 2 |
| 25007124 | 10.1021/jm500715u | Liver microsome | 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 |
Data from ChEMBL 36 via Core Engine