Compound Detail
CHEMBL5181112
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Basic Information
| ChEMBL ID | CHEMBL5181112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVVVDLZBHSYIFS-UHFFFAOYSA-N |
3
Targets
3
Activities
3
Assay Types
7
PK Parameters
5
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 7.68
IC50 1 meas. best 4.73
Kd 1 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.68 | 7.68 | 21.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | Kd | 7.26 | 7.26 | 55.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.73 | 4.73 | 18500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 15766.09 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 15500.0 | ng.hr.mL-1 | Mus musculus |
| CL | 25.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 50.1 | mL.min-1.g-1 | Rattus norvegicus |
| Cmax | 2268.0 | nM | Rattus norvegicus |
| Cmax | 3179.23 | nM | Mus musculus |
| T1/2 | 12.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 21.0 | nM | 7.68 | Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... | 35229610 |
| Receptor-type tyrosine-protein kinase FLT3 | Kd | = | 55.0 | nM | 7.26 | Kinase Biological Assay: Binding reactions were assembled by combining kinases, ... | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 18500.0 | nM | 4.73 | Inhibition of hERG by Qpatch-clamp method | 35229610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35229610 | 10.1021/acs.jmedchem.1c01995 | ADMET | 11 |
| 35229610 | 10.1021/acs.jmedchem.1c01995 | Plasmodium falciparum | 2 |
| 35229610 | 10.1021/acs.jmedchem.1c01995 | No relevant target | 2 |
| 35229610 | 10.1021/acs.jmedchem.1c01995 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35229610 | 10.1021/acs.jmedchem.1c01995 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine