Compound Detail
CHEMBL3689094
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Basic Information
| ChEMBL ID | CHEMBL3689094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEOYKFZOPSMBHI-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
347.3
MW (Da)
3.42
ALogP
5
HBA
1
HBD
55.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.77
EC50 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.68 | 7.68 | 21.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL3588732 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 21.0 | nM | 7.68 | Antiplasmodial activity against Plasmodium falciparum 3D7 infected in RBC assess... | 27127993 |
| Unchecked | IC50 | = | 170.0 | nM | 6.77 | Inhibition of N-terminal His6-tagged Plasmodium falciparum DHODH expressed in Es... | 27127993 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 1200.0 | nM | 5.92 | Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, tw... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27127993 | 10.1021/acs.jmedchem.6b00275 | Unchecked | 2 |
| 27127993 | 10.1021/acs.jmedchem.6b00275 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 27127993 | 10.1021/acs.jmedchem.6b00275 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine