Detailed information for compound 516084

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.461 | Formula: C23H22N6
  • H donors: 2 H acceptors: 1 LogP: 3.71 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)c1ccc(cc1)c1cn2c(n1)c(C)c(c(c2)c1ccc(cc1)C(=N)N)C
  • InChi: 1S/C23H22N6/c1-13-14(2)23-28-20(16-5-9-18(10-6-16)22(26)27)12-29(23)11-19(13)15-3-7-17(8-4-15)21(24)25/h3-12H,1-2H3,(H3,24,25)(H3,26,27)
  • InChiKey: UBJZXDGGZGPTAT-UHFFFAOYSA-N  


Substructure search Similarity search

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
Loa Loa (eye worm) integrin alpha pat-2 0.0116983 0.250396 0.250396
Brugia malayi Niemann-Pick C1 protein precursor 0.0108239 0.221516 0.221516
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.00840074 0.141476 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.00701717 0.0957754 0.112334
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.00840074 0.141476 0.193762
Echinococcus granulosus ecdysone induced protein 78C 0.00701717 0.0957754 0.112334
Toxoplasma gondii hypothetical protein 0.0118131 0.25419 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.00701717 0.0957754 0.131172
Brugia malayi photoreceptor-specific nuclear receptor 0.00701717 0.0957754 0.0957754
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0145336 0.344049 0.344049
Brugia malayi Integrin alpha pat-2 precursor 0.0052983 0.0390001 0.0390001
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.00701717 0.0957754 0.131172
Loa Loa (eye worm) FAD binding domain-containing protein 0.00840074 0.141476 0.141476
Onchocerca volvulus Protein ultraspiracle homolog 0.00701717 0.0957754 0.0813589
Echinococcus multilocularis ecdysone induced protein 78C 0.00701717 0.0957754 0.131172
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0145336 0.344049 0.344049
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.00840074 0.141476 0.5
Giardia lamblia Rab geranylgeranyltransferase 0.0145336 0.344049 1
Echinococcus granulosus Niemann Pick C1 protein 0.0149415 0.357522 0.419333
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.00701717 0.0957754 0.0957754
Brugia malayi ecdysteroid receptor 0.0343925 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.00840074 0.141476 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.00701717 0.0957754 0.0957754
Loa Loa (eye worm) hypothetical protein 0.00419508 0.00255992 0.00255992
Brugia malayi SWIRM domain containing protein 0.00459269 0.0156933 0.0156933
Leishmania major p450 reductase, putative 0.00840074 0.141476 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.00419508 0.00255992 0.00350602
Onchocerca volvulus 0.00701717 0.0957754 0.0813589
Echinococcus multilocularis integrin alpha ps 0.0052983 0.0390001 0.0534137
Schistosoma mansoni steroid hormone receptor ad4bp 0.00701717 0.0957754 0.112334
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0145336 0.344049 0.403531
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0145336 0.344049 1
Loa Loa (eye worm) steroid hormone receptor 0.00701717 0.0957754 0.0957754
Schistosoma mansoni RAR-like nuclear receptor 0.00701717 0.0957754 0.112334
Brugia malayi nuclear receptor NHR-88 0.00701717 0.0957754 0.0957754
Brugia malayi Steroid receptor seven-up type 2 0.00701717 0.0957754 0.0957754
Echinococcus multilocularis thyroid hormone receptor alpha 0.00701717 0.0957754 0.131172
Brugia malayi Nuclear hormone receptor family member nhr-49 0.00701717 0.0957754 0.0957754
Schistosoma mansoni integrin alpha 0.0052983 0.0390001 0.0457427
Schistosoma mansoni Lysine-specific histone demethylase 1 0.00419508 0.00255992 0.0030025
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.00701717 0.0957754 0.0957754
Brugia malayi Nuclear hormone receptor family member nhr-25 0.00701717 0.0957754 0.0957754
Loa Loa (eye worm) hypothetical protein 0.00701717 0.0957754 0.0957754
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.00701717 0.0957754 0.0957754
Trichomonas vaginalis sulfite reductase, putative 0.00840074 0.141476 0.411207
Schistosoma mansoni hypothetical protein 0.00556702 0.0478761 0.0561532
Loa Loa (eye worm) hypothetical protein 0.00459269 0.0156933 0.0156933
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.00840074 0.141476 0.101601
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.00701717 0.0957754 0.112334
Schistosoma mansoni nuclear hormone receptor 0.00701717 0.0957754 0.112334
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.00701717 0.0957754 0.112334
Loa Loa (eye worm) hypothetical protein 0.00701717 0.0957754 0.0957754
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.00840074 0.141476 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.00840074 0.141476 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.00701717 0.0957754 0.131172
Brugia malayi Nuclear hormone receptor-like 1 0.00701717 0.0957754 0.0957754
Loa Loa (eye worm) hypothetical protein 0.00701717 0.0957754 0.0957754
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.00701717 0.0957754 0.0957754
Trypanosoma cruzi p450 reductase, putative 0.00840074 0.141476 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.00701717 0.0957754 0.0957754
Schistosoma mansoni retinoid-x-receptor (RXR) 0.00701717 0.0957754 0.112334
Brugia malayi Nuclear hormone receptor family member nhr-14 0.00701717 0.0957754 0.0957754
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0145336 0.344049 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.00840074 0.141476 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0299299 0.852597 1
Schistosoma mansoni hypothetical protein 0.00556702 0.0478761 0.0561532
Echinococcus granulosus expressed conserved protein 0.0104623 0.209571 0.245803
Brugia malayi Nuclear hormone receptor family member nhr-31 0.00701717 0.0957754 0.0957754
Echinococcus multilocularis Niemann Pick C1 protein 0.0149415 0.357522 0.489655
Brugia malayi flavodoxin family protein 0.00840074 0.141476 0.141476
Echinococcus multilocularis protein dispatched 1 0.0044792 0.0119447 0.0163592
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.00701717 0.0957754 0.112334
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0299299 0.852597 1
Schistosoma mansoni cytochrome P450 reductase 0.00840074 0.141476 0.165935
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0145336 0.344049 0.403531
Brugia malayi Integrin alpha cytoplasmic region family protein 0.00893968 0.159277 0.159277
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.00840074 0.141476 0.193762
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0145336 0.344049 0.471203
Schistosoma mansoni hypothetical protein 0.00556702 0.0478761 0.0561532
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.00701717 0.0957754 0.131172
Loa Loa (eye worm) hypothetical protein 0.00701717 0.0957754 0.0957754
Echinococcus multilocularis FTZ F1 alpha 0.00701717 0.0957754 0.131172
Loa Loa (eye worm) hypothetical protein 0.00701717 0.0957754 0.0957754
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.00701717 0.0957754 0.0813589
Echinococcus multilocularis methionine synthase reductase 0.00542681 0.0432448 0.0592273
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.00542681 0.0432448 0.0507213
Brugia malayi FAD binding domain containing protein 0.00542681 0.0432448 0.0432448
Loa Loa (eye worm) hypothetical protein 0.00419508 0.00255992 0.00255992
Brugia malayi nuclear hormone receptor 0.00701717 0.0957754 0.0957754
Echinococcus multilocularis expressed conserved protein 0.0104623 0.209571 0.287024
Trypanosoma cruzi cytochrome P450 reductase, putative 0.00840074 0.141476 0.5
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0145336 0.344049 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.00701717 0.0957754 0.112334
Brugia malayi Nuclear hormone receptor family member nhr-1 0.00701717 0.0957754 0.0957754
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.00770716 0.118566 0.34462
Loa Loa (eye worm) hypothetical protein 0.00701717 0.0957754 0.0957754
Onchocerca volvulus Bile acid receptor homolog 0.0343925 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.00542681 0.0432448 0.0432448
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.00701717 0.0957754 0.0957754
Echinococcus granulosus Niemann Pick C1 protein 0.0108239 0.221516 0.259813
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0118131 0.25419 0.738818
Loa Loa (eye worm) hypothetical protein 0.0108239 0.221516 0.221516
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0145336 0.344049 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.00701717 0.0957754 0.0957754
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.00701717 0.0957754 0.0957754
Loa Loa (eye worm) hypothetical protein 0.0145336 0.344049 0.344049
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.00840074 0.141476 0.5
Brugia malayi FAD binding domain containing protein 0.00840074 0.141476 0.141476
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.00701717 0.0957754 0.131172
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0262228 0.73015 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.00701717 0.0957754 0.0957754
Schistosoma mansoni NADPH flavin oxidoreductase 0.00473324 0.0203355 0.0238513
Brugia malayi steroid hormone receptor 0.00701717 0.0957754 0.0957754
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.00701717 0.0957754 0.0957754
Echinococcus granulosus nuclear receptor 2DBD gamma 0.00701717 0.0957754 0.112334
Loa Loa (eye worm) hypothetical protein 0.00893968 0.159277 0.159277
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0093745 0.17364 0.20366
Chlamydia trachomatis sulfite reductase 0.00542681 0.0432448 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.00840074 0.141476 0.165935
Brugia malayi Nuclear hormone receptor family member nhr-3 0.00701717 0.0957754 0.0957754
Brugia malayi Nuclear hormone receptor family member nhr-25 0.00701717 0.0957754 0.0957754
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0145336 0.344049 1
Echinococcus granulosus methionine synthase reductase 0.00542681 0.0432448 0.0507213
Schistosoma mansoni thyroid hormone receptor 0.00701717 0.0957754 0.112334
Schistosoma mansoni thyroid hormone receptor 0.00701717 0.0957754 0.112334
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.00840074 0.141476 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.00701717 0.0957754 0.112334
Loa Loa (eye worm) hypothetical protein 0.0048953 0.0256884 0.0256884
Loa Loa (eye worm) hypothetical protein 0.0343925 1 1
Schistosoma mansoni hypothetical protein 0.00556702 0.0478761 0.0561532
Schistosoma mansoni coup transcription factor 0.00701717 0.0957754 0.112334
Echinococcus granulosus NADPH cytochrome P450 reductase 0.00840074 0.141476 0.165935
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0145336 0.344049 1
Loa Loa (eye worm) hypothetical protein 0.00701717 0.0957754 0.0957754
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.00701717 0.0957754 0.112334
Echinococcus multilocularis Niemann Pick C1 protein 0.0108239 0.221516 0.303383
Brugia malayi Nuclear hormone receptor family member nhr-40 0.00701717 0.0957754 0.0957754
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.00701717 0.0957754 0.112334
Loa Loa (eye worm) hypothetical protein 0.00840074 0.141476 0.141476
Echinococcus granulosus FTZ F1 alpha 0.00701717 0.0957754 0.112334
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.00701717 0.0957754 0.112334
Echinococcus granulosus lysine specific histone demethylase 1A 0.00419508 0.00255992 0.0030025
Echinococcus granulosus integrin alpha ps 0.0052983 0.0390001 0.0457427
Echinococcus multilocularis integrin alpha ps 0.0052983 0.0390001 0.0534137
Schistosoma mansoni integrin alpha-ps 0.0052983 0.0390001 0.0457427
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.00701717 0.0957754 0.0957754
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.00701717 0.0957754 0.131172
Echinococcus granulosus nuclear receptor 2DBD gamma 0.00701717 0.0957754 0.112334

Activities

Activity type Activity value Assay description Source Reference
deltaTm (binding) > 28 degrees C Binding affinity to poly(dA-dT) DNA (unknown origin) ChEMBL. 17976993
IC50 (functional) = 15 nM Antiprotozoan activity against Trypanosoma brucei rhodesiense STIB900 ChEMBL. 17976993
IC50 (functional) = 15 nM Antiprotozoan activity against Trypanosoma brucei rhodesiense STIB900 ChEMBL. 17976993
IC50 (functional) = 63 nM Antiprotozoan activity against Plasmodium falciparum K1 strain ChEMBL. 17976993
IC50 (functional) = 63 nM Antiprotozoan activity against Plasmodium falciparum K1 strain ChEMBL. 17976993
IC50 (ADMET) = 4700 uM Cytotoxicity against rat L6 cells ChEMBL. 17976993
Survival (functional) > 39.5 day Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 infected mouse model assessed as survival at 5 mg/kg, ip after 4 days ChEMBL. 17976993
Survival (functional) > 39.5 day Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 infected mouse model assessed as survival at 5 mg/kg, ip after 4 days ChEMBL. 17976993

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 17976993
Trypanosoma brucei gambiense 17976993

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

1 literature reference was collected for this gene.

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