Compound Detail
CHEMBL2012951
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Basic Information
| ChEMBL ID | CHEMBL2012951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQQZSOVXMSWVFT-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
3.89
ALogP
5
HBA
1
HBD
56.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.72 | 7.65 | 19.0 | 2 |
| Dihydroorotate dehydrogenase CHEMBL3486 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.54 | 4.54 | 28800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 33.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 19.0 | nM | 7.72 | Antiplasmodial activity against Plasmodium falciparum 3D7 infected in human rena... | 24900364 |
| Plasmodium falciparum | IC50 | = | 26.0 | nM | 7.58 | Antiplasmodial activity against Plasmodium falciparum Dd2 infected in human rena... | 24900364 |
| Dihydroorotate dehydrogenase | IC50 | = | 44.0 | nM | 7.36 | Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindopheno... | 24900364 |
| Unchecked | IC50 | = | 220.0 | nM | 6.66 | Inhibition of Plasmodium falciparum DHODH | 31557612 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 28800.0 | nM | 4.54 | Inhibition of human ERG expressed in CHOK1 cells by whole cell voltage clamp ass... | 24900364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900364 | 10.1021/ml200143c | Unchecked | 2 |
| 24900364 | 10.1021/ml200143c | Plasmodium falciparum | 2 |
| 24900364 | 10.1021/ml200143c | Dihydroorotate dehydrogenase | 1 |
| 24900364 | 10.1021/ml200143c | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 24900364 | 10.1021/ml200143c | Liver microsomes | 1 |
| 24900364 | 10.1021/ml200143c | Liver | 1 |
| 24900364 | 10.1021/ml200143c | Cytochrome P450 1A2 | 1 |
| 24900364 | 10.1021/ml200143c | Cytochrome P450 2C9 | 1 |
| 24900364 | 10.1021/ml200143c | Cytochrome P450 2C19 | 1 |
| 24900364 | 10.1021/ml200143c | Cytochrome P450 3A4 | 1 |
| 24900364 | 10.1021/ml200143c | Cytochrome P450 2D6 | 1 |
| 24900364 | 10.1021/ml200143c | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31557612 | 10.1016/j.ejmech.2019.111681 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine