Detailed information for compound 998703

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 340.421 | Formula: C22H20N4
  • H donors: 1 H acceptors: 2 LogP: 3.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)Cn1cncc1CNc1cccc(c1)c1ccncc1
  • InChi: 1S/C22H20N4/c1-2-5-18(6-3-1)16-26-17-24-14-22(26)15-25-21-8-4-7-20(13-21)19-9-11-23-12-10-19/h1-14,17,25H,15-16H2
  • InChiKey: VQCQVGDQPFWKGD-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
Schistosoma mansoni peroxidasin 0.00302829 1 1
Onchocerca volvulus Dual oxidase homolog 0.00302829 1 0.5
Onchocerca volvulus Peroxidase homolog 0.00302829 1 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.00244408 0.646196 0.5
Schistosoma mansoni peroxidasin 0.00302829 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.00244408 0.646196 0.5
Brugia malayi Animal haem peroxidase family protein 0.00302829 1 1
Onchocerca volvulus Peroxidasin homolog 0.00302829 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.00302829 1 1
Schistosoma mansoni cytochrome P450 reductase 0.00244408 0.646196 0.646196
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.00244408 0.646196 0.5
Onchocerca volvulus Peroxidasin homolog 0.00302829 1 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.00244408 0.646196 0.59694
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.00157886 0.122205 0.122205
Giardia lamblia Hypothetical protein 0.0022423 0.523991 0.5
Loa Loa (eye worm) hypothetical protein 0.00302829 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.00244408 0.646196 0.5
Brugia malayi Blistered cuticle protein 3 0.00302829 1 1
Loa Loa (eye worm) hypothetical protein 0.00302829 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.00244408 0.646196 0.59694
Loa Loa (eye worm) hypothetical protein 0.00302829 1 1
Brugia malayi Animal haem peroxidase family protein 0.00302829 1 1
Loa Loa (eye worm) hypothetical protein 0.00302829 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.00244408 0.646196 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.00244408 0.646196 0.59694
Giardia lamblia Nitric oxide synthase, inducible 0.0022423 0.523991 0.5
Brugia malayi Animal haem peroxidase family protein 0.00302829 1 1
Loa Loa (eye worm) animal heme peroxidase 0.00302829 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.00244408 0.646196 0.5
Onchocerca volvulus 0.00302829 1 0.5
Loa Loa (eye worm) hypothetical protein 0.00302829 1 1
Brugia malayi Animal haem peroxidase family protein 0.00302829 1 1
Loa Loa (eye worm) hypothetical protein 0.00302829 1 1
Loa Loa (eye worm) hypothetical protein 0.00302829 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.00244408 0.646196 0.59694
Trichomonas vaginalis sulfite reductase, putative 0.00244408 0.646196 1
Loa Loa (eye worm) hypothetical protein 0.00244408 0.646196 0.59694
Echinococcus granulosus peroxidasin 0.00302829 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.00244408 0.646196 0.5
Trypanosoma cruzi p450 reductase, putative 0.00244408 0.646196 0.5
Onchocerca volvulus 0.00302829 1 0.5
Onchocerca volvulus Peroxidase homolog 0.00302829 1 0.5
Loa Loa (eye worm) animal heme peroxidase 0.00302829 1 1
Brugia malayi flavodoxin family protein 0.00244408 0.646196 0.59694
Plasmodium falciparum nitric oxide synthase, putative 0.00244408 0.646196 0.5
Brugia malayi Peroxidasin 0.00302829 1 1
Loa Loa (eye worm) animal heme peroxidase 0.00302829 1 1
Loa Loa (eye worm) hypothetical protein 0.00302829 1 1
Brugia malayi FAD binding domain containing protein 0.00244408 0.646196 0.59694
Loa Loa (eye worm) hypothetical protein 0.00302829 1 1
Echinococcus multilocularis peroxidasin 0.00302829 1 1
Loa Loa (eye worm) hypothetical protein 0.00302829 1 1
Loa Loa (eye worm) hypothetical protein 0.00302829 1 1
Loa Loa (eye worm) hypothetical protein 0.00302829 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.00302829 1 0.5
Loa Loa (eye worm) animal heme peroxidase 0.00302829 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.00244408 0.646196 0.59694
Loa Loa (eye worm) hypothetical protein 0.00302829 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.00244408 0.646196 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.00244408 0.646196 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.00302829 1 1
Leishmania major p450 reductase, putative 0.00244408 0.646196 1
Chlamydia trachomatis sulfite reductase 0.00157886 0.122205 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.00244408 0.646196 0.5
Loa Loa (eye worm) hypothetical protein 0.00302829 1 1
Onchocerca volvulus 0.00302829 1 0.5
Brugia malayi hypothetical protein 0.00302829 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 510 nM Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes in mouse 3T3 cells by beta-galactosidase reporter gene assay ChEMBL. 19463001
EC50 (ADMET) > 1000 nM Toxicity against mouse 3T3 cells by resazurin assay ChEMBL. 19463001

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 19463001
Mus musculus ChEMBL23 19463001

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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