Compound Detail
CHEMBL4636879
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Basic Information
| ChEMBL ID | CHEMBL4636879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMFOCEZBWXODRV-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
326.3
MW (Da)
3.81
ALogP
3
HBA
1
HBD
55.0
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.03
EC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.05 | 8.045 | 9.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.03 | 7.89 | 9.4 | 2 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL3588732 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 9.0 | nM | 8.05 | Antiplasmodial activity against Plasmodium falciparum 3D7 | 37357390 |
| Plasmodium falciparum | EC50 | = | 9.2 | nM | 8.04 | Antimalarial activity against Plasmodium falciparum 3D7 infected in human red bl... | 32248693 |
| Unchecked | IC50 | = | 9.4 | nM | 8.03 | Inhibition of N-terminal His6-tagged Plasmodium vivax DHODH expressed in Escheri... | 32248693 |
| Unchecked | IC50 | = | 18.0 | nM | 7.75 | Inhibition of N-terminal His6-tagged Plasmodium falciparum DHODH expressed in Es... | 32248693 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 18.0 | nM | 7.75 | Inhibition of Plasmodium falciparum DHODH | 37357390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32248693 | 10.1021/acs.jmedchem.0c00311 | Unchecked | 3 |
| 32248693 | 10.1021/acs.jmedchem.0c00311 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 3 |
| 32248693 | 10.1021/acs.jmedchem.0c00311 | No relevant target | 2 |
| 32248693 | 10.1021/acs.jmedchem.0c00311 | ADMET | 2 |
| 37357390 | 10.1021/acs.jmedchem.3c00206 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 2 |
| 32248693 | 10.1021/acs.jmedchem.0c00311 | Plasmodium falciparum | 1 |
| 32248693 | 10.1021/acs.jmedchem.0c00311 | Albumin | 1 |
| 37357390 | 10.1021/acs.jmedchem.3c00206 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine