Detailed information for compound 926664

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.38 | Formula: C21H16F3N5O
  • H donors: 0 H acceptors: 4 LogP: 4.22 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(nc1)N(C(=O)c1ncc2n(c1)c(cn2)c1ccc(cc1)C(F)(F)F)C
  • InChi: 1S/C21H16F3N5O/c1-13-3-8-18(26-9-13)28(2)20(30)16-12-29-17(10-27-19(29)11-25-16)14-4-6-15(7-5-14)21(22,23)24/h3-12H,1-2H3
  • InChiKey: BHLKJCNHVCUBNR-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
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0885432 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0885432 1 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0885432 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0885432 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0885432 1 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0885432 1 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0885432 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0386552 0 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0885432 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0885432 1 1
Brugia malayi flavodoxin family protein 0.0885432 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0885432 1 1
Brugia malayi FAD binding domain containing protein 0.0885432 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.049888 0.22516 0.22516
Giardia lamblia Nitric oxide synthase, inducible 0.0812329 0.853467 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0885432 1 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0885432 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0885432 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0885432 1 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0885432 1 1
Chlamydia trachomatis sulfite reductase 0.0571982 0.371693 0.5
Loa Loa (eye worm) hypothetical protein 0.0885432 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0885432 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0571982 0.371693 0.371693
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0885432 1 0.5
Leishmania major p450 reductase, putative 0.0885432 1 1
Trypanosoma cruzi p450 reductase, putative 0.0885432 1 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0386552 0 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0885432 1 0.5
Giardia lamblia Hypothetical protein 0.0812329 0.853467 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 199 nM Antiplasmodial activity against Plasmodium falciparum infected in human blood cells assessed as inhibition of proliferation ChEMBL. 25147599
EC50 (functional) = 1108 nM Antiplasmodial activity against Plasmodium yoelii infected in liver cells assessed as inhibition of proliferation ChEMBL. 25147599

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium yoelii ChEMBL23 25147599
Plasmodium falciparum ChEMBL23 25147599

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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