Compound Detail
CHEMBL4781713
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Basic Information
| ChEMBL ID | CHEMBL4781713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQUMHSGJRQXGAU-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
8
PK Parameters
7
Publications
0
Known Names
Molecular Properties
460.0
MW (Da)
3.24
ALogP
6
HBA
2
HBD
69.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.4 | 7.69 | 4.0 | 2 |
| Plasmodium berghei CHEMBL612653 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Plasmodium yoelii CHEMBL612889 | EC50 | 7.75 | 7.75 | 18.0 | 1 |
| MRC5 CHEMBL614181 | EC50 | 4.89 | 4.89 | 13000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2935.25 | ng.hr.mL-1 | Mus musculus |
| CL | 2.0 | mL.min-1.g-1 | Mus musculus |
| CL | 1.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 4.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1258.64 | nM | Mus musculus |
| F | 16.0 | % | Mus musculus |
| T1/2 | 12.5 | 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 | = | 4.0 | nM | 8.4 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... | 27631715 |
| Plasmodium berghei | EC50 | = | 5.0 | nM | 8.3 | Antiplasmodial activity against Plasmodium berghei ookinete form assessed as gro... | 27631715 |
| Plasmodium yoelii | EC50 | = | 18.0 | nM | 7.75 | Antiplasmodial activity against Plasmodium yoelli liver stage forms | 27631715 |
| Plasmodium falciparum | EC50 | = | 104.0 | nM | 6.98 | Antiplasmodial activity against late stage (IV/V) Plasmodium falciparum NF54 gam... | 27631715 |
| MRC5 | EC50 | = | 13000.0 | nM | 4.89 | 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 | 11 |
| 27631715 | 10.1021/acs.jmedchem.6b00723 | Plasmodium berghei | 10 |
| 27631715 | 10.1021/acs.jmedchem.6b00723 | Plasmodium falciparum | 2 |
| 27631715 | 10.1021/acs.jmedchem.6b00723 | Plasmodium yoelii | 1 |
| 27631715 | 10.1021/acs.jmedchem.6b00723 | MRC5 | 1 |
| 27631715 | 10.1021/acs.jmedchem.6b00723 | No relevant target | 1 |
| 27631715 | 10.1021/acs.jmedchem.6b00723 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine