Detailed information for compound 271274
Basic information
Technical information
- Name: Unnamed compound
- MW: 428.445 | Formula: C21H27F3N2O4
-
H donors: 2
H acceptors: 2
LogP: 1.24
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)C(F)(F)F.NCCCN(Cc1ccccc1)Cc1ccc(c(c1)OC)OC
- InChi: 1S/C19H26N2O2.C2HF3O2/c1-22-18-10-9-17(13-19(18)23-2)15-21(12-6-11-20)14-16-7-4-3-5-8-16;3-2(4,5)1(6)7/h3-5,7-10,13H,6,11-12,14-15,20H2,1-2H3;(H,6,7)
- InChiKey: CYNMWGQLCHYCJI-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | dihydroorotate dehydrogenase, putative | 0.0172998 | 1 | 1 |
| Trypanosoma cruzi | dihydroorotate dehydrogenase, putative | 0.00675516 | 0.317598 | 0.317598 |
| Brugia malayi | Zinc finger, C2H2 type family protein | 0.00675516 | 0.317598 | 0.317598 |
| Plasmodium vivax | dihydroorotate dehydrogenase, mitochondrial precursor, putative | 0.0172998 | 1 | 0.5 |
| Trichomonas vaginalis | dihydroorotate dehydrogenase, putative | 0.00675516 | 0.317598 | 0.5 |
| Echinococcus granulosus | dihydropyrimidine dehydrogenase NADP | 0.00675516 | 0.317598 | 1 |
| Echinococcus multilocularis | dihydropyrimidine dehydrogenase (NADP+) | 0.00675516 | 0.317598 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.00255193 | 0.0455832 | 0.226944 |
| Brugia malayi | Dihydroorotate dehydrogenase, mitochondrial precursor, putative | 0.0172998 | 1 | 1 |
| Toxoplasma gondii | dihydroorotate dehydrogenase reveal, putative | 0.0172998 | 1 | 1 |
| Trypanosoma cruzi | dihydroorotate dehydrogenase, putative | 0.0172998 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | dihydroorotate dehydrogenase 2 | 0.0172998 | 1 | 0.5 |
| Mycobacterium tuberculosis | Probable dihydroorotate dehydrogenase PyrD | 0.0172998 | 1 | 1 |
| Leishmania major | dihydroorotate dehydrogenase | 0.0172998 | 1 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.00495124 | 0.200856 | 1 |
| Schistosoma mansoni | dihydroorotate dehydrogenase | 0.0172998 | 1 | 1 |
| Mycobacterium ulcerans | cytochrome P450 185A4 Cyp185A4 | 0.00255193 | 0.0455832 | 0.0455832 |
| Trichomonas vaginalis | dihydropyrimidine dehydrogenase, putative | 0.00675516 | 0.317598 | 0.5 |
| Trichomonas vaginalis | dihydroorotate dehydrogenase, putative | 0.00675516 | 0.317598 | 0.5 |
| Entamoeba histolytica | dihydropyrimidine dehydrogenase, putative | 0.00675516 | 0.317598 | 0.5 |
| Echinococcus granulosus | dihydropyrimidine dehydrogenase NADP | 0.00675516 | 0.317598 | 1 |
| Trypanosoma brucei | cytochrome P450, putative | 0.00255193 | 0.0455832 | 0.0455832 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.00255193 | 0.0455832 | 0.0455832 |
| Loa Loa (eye worm) | CYP4Cod1 | 0.00255193 | 0.0455832 | 0.226944 |
| Trypanosoma cruzi | dihydroorotate dehydrogenase (fumarate), putative | 0.0172998 | 1 | 1 |
| Mycobacterium leprae | Probable dihydroorotate dehydrogenase PyrD | 0.0172998 | 1 | 1 |
| Brugia malayi | Cytochrome P450 family protein | 0.00255193 | 0.0455832 | 0.0455832 |
| Trichomonas vaginalis | dihydroorotate dehydrogenase, putative | 0.00675516 | 0.317598 | 0.5 |
| Brugia malayi | Cytochrome P450 family protein | 0.00495124 | 0.200856 | 0.200856 |
| Echinococcus multilocularis | dihydropyrimidine dehydrogenase (NADP+) | 0.00675516 | 0.317598 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.00255193 | 0.0455832 | 0.226944 |
| Trypanosoma brucei | dihydroorotate dehydrogenase (fumarate) | 0.0172998 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.00255193 | 0.0455832 | 0.0455832 |
| Trichomonas vaginalis | dihydroorotate dehydrogenase, putative | 0.00675516 | 0.317598 | 0.5 |
| Brugia malayi | Dihydroorotate dehydrogenase, mitochondrial precursor, putative | 0.0172998 | 1 | 1 |
| Mycobacterium ulcerans | dihydroorotate dehydrogenase 2 | 0.0172998 | 1 | 1 |
| Brugia malayi | Cytochrome P450 family protein | 0.00255193 | 0.0455832 | 0.0455832 |
| Trichomonas vaginalis | dihydroorotate dehydrogenase, putative | 0.00675516 | 0.317598 | 0.5 |
| Plasmodium falciparum | dihydroorotate dehydrogenase | 0.0172998 | 1 | 0.5 |
| Leishmania major | cytochrome p450-like protein | 0.00255193 | 0.0455832 | 0.0455832 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | uM | Antiparasitic activity against malaria parasite Plasmodium falciparum D6 | ChEMBL. | 14741254 |
| EC50 (functional) | NA 0 uM | Antiparasitic activity against malaria parasite Plasmodium falciparum D6 | ChEMBL. | 14741254 |
| EC50 (functional) | = 3.97 uM | Antiparasitic activity against Leishmania promastigotes (Leishmania donovani) | ChEMBL. | 14741254 |
| EC50 (functional) | = 5.6 uM | Antiparasitic activity against chloroquine resistant Plasmodium falciparum W2 strain | ChEMBL. | 14741254 |
| EC50 (functional) | = 5.6 uM | Antiparasitic activity against chloroquine resistant Plasmodium falciparum W2 strain | ChEMBL. | 14741254 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 14741254 |
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL158558
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.