Compound Detail
CHEMBL4756468
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Basic Information
| ChEMBL ID | CHEMBL4756468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSVTVMDKFOMONP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
9
PK Parameters
6
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
2.33
ALogP
6
HBA
2
HBD
69.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.16 | 7.16 | 70.0 | 1 |
| MRC5 CHEMBL614181 | EC50 | 4.39 | 4.39 | 41000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1548.7 | ng.hr.mL-1 | Mus musculus |
| CL | 0.8 | mL.min-1.g-1 | Mus musculus |
| CL | 0.5 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 0.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 14.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 733.34 | nM | Mus musculus |
| F | 15.0 | % | Mus musculus |
| T1/2 | 3.2 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 70.0 | nM | 7.16 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... | 27631715 |
| MRC5 | EC50 | = | 41000.0 | nM | 4.39 | Antiproliferative activity against human MRC5 cells assessed as reduction in cel... | 27631715 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27631715 | 10.1021/acs.jmedchem.6b00723 | ADMET | 13 |
| 27631715 | 10.1021/acs.jmedchem.6b00723 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 27631715 | 10.1021/acs.jmedchem.6b00723 | Plasmodium berghei | 2 |
| 27631715 | 10.1021/acs.jmedchem.6b00723 | Plasmodium falciparum | 1 |
| 27631715 | 10.1021/acs.jmedchem.6b00723 | MRC5 | 1 |
| 27631715 | 10.1021/acs.jmedchem.6b00723 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine