Compound Detail
CHEMBL4851471
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Basic Information
| ChEMBL ID | CHEMBL4851471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVOWCXKDGDALIF-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
403.4
MW (Da)
4.03
ALogP
3
HBA
3
HBD
86.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.39
EC50 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.66 | 6.015 | 22.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.39 | 6.3867 | 41.0 | 3 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 22.0 | nM | 7.66 | Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... | 33876936 |
| Unchecked | IC50 | = | 41.0 | nM | 7.39 | Inhibition of Plasmodium vivax DHODH expressed in Escherichia coli BL21-DE3 usin... | 33876936 |
| Unchecked | IC50 | = | 86.0 | nM | 7.07 | Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3... | 33876936 |
| Cytochrome P450 3A4 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of CYP3A4 (unknown origin) by UPLC-MS analysis | 33876936 |
| Unchecked | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3... | 33876936 |
| Plasmodium falciparum | EC50 | = | 43000.0 | nM | 4.37 | Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... | 33876936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33876936 | 10.1021/acs.jmedchem.1c00173 | Unchecked | 3 |
| 33876936 | 10.1021/acs.jmedchem.1c00173 | Plasmodium falciparum | 2 |
| 33876936 | 10.1021/acs.jmedchem.1c00173 | Cytochrome P450 3A4 | 2 |
| 33876936 | 10.1021/acs.jmedchem.1c00173 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 33876936 | 10.1021/acs.jmedchem.1c00173 | Cytochrome P450 1A2 | 1 |
| 33876936 | 10.1021/acs.jmedchem.1c00173 | Cytochrome P450 2B6 | 1 |
| 33876936 | 10.1021/acs.jmedchem.1c00173 | Cytochrome P450 2C8 | 1 |
| 33876936 | 10.1021/acs.jmedchem.1c00173 | Cytochrome P450 2C9 | 1 |
| 33876936 | 10.1021/acs.jmedchem.1c00173 | Cytochrome P450 2C19 | 1 |
| 33876936 | 10.1021/acs.jmedchem.1c00173 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine