Compound Detail
CHEMBL4279879
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C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4279879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOUHOZAOAMAEFT-YZDREFLHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
2.83
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (fumarate) CHEMBL4295843 | IC50 | 4.6 | 4.585 | 25118.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (fumarate) | IC50 | = | 25118.86 | nM | 4.6 | Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expresse... | 30145372 |
| Dihydroorotate dehydrogenase (fumarate) | IC50 | = | 26800.0 | nM | 4.57 | Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expresse... | 30145372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Dihydroorotate dehydrogenase (fumarate) | 3 |
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine