Detailed information for compound 510113

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 298.727 | Formula: C15H11ClN4O
  • H donors: 2 H acceptors: 3 LogP: 2.6 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccc(n1)c1c[nH]nc1)Nc1ccccc1Cl
  • InChi: 1S/C15H11ClN4O/c16-11-4-1-2-5-13(11)20-15(21)14-7-3-6-12(19-14)10-8-17-18-9-10/h1-9H,(H,17,18)(H,20,21)
  • InChiKey: SMYGWEUJEBRSDR-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens interleukin-1 receptor-associated kinase 4 Starlite/ChEMBL References

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) hypothetical protein 0.0009 0.0081 0.0081
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.012 0.012
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.012 0.0194
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0009 0.0081 0.0081
Mycobacterium tuberculosis Probable oxidoreductase 0.0138 0.4087 1
Treponema pallidum NADH oxidase 0.0019 0.0385 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.012 0.0194
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0019 0.0385 0.5
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0081 0.0081
Schistosoma mansoni dishevelled 0.0009 0.0081 0.0131
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.012 0.012
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0206 0.6176 1
Loa Loa (eye worm) glutathione reductase 0.0055 0.149 0.149
Brugia malayi MH2 domain containing protein 0.0008 0.0057 0.0057
Plasmodium falciparum thioredoxin reductase 0.0055 0.149 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0008 0.0057 0.0093
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.1435 0.2323
Trichomonas vaginalis mercuric reductase, putative 0.0019 0.0385 0.0623
Trypanosoma cruzi polo-like protein kinase, putative 0.0206 0.6176 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.012 0.0194
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.0081 0.0131
Echinococcus granulosus geminin 0.0196 0.5859 0.9487
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0008 0.0057 0.0093
Echinococcus multilocularis geminin 0.0196 0.5859 0.9487
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.012 0.0194
Brugia malayi N-terminal motif family protein 0.0185 0.553 0.553
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0206 0.6176 1
Brugia malayi ecdysteroid receptor 0.001 0.012 0.012
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.012 0.012
Schistosoma mansoni dishevelled 0.0009 0.0081 0.0131
Trypanosoma cruzi trypanothione reductase, putative 0.0019 0.0385 0.0623
Loa Loa (eye worm) hypothetical protein 0.001 0.012 0.012
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0019 0.0385 0.2157
Echinococcus multilocularis thioredoxin glutathione reductase 0.0055 0.149 0.2413
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.1435 0.2323
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0206 0.6176 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.012 0.0194
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0009 0.0081 0.0131
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0081 0.0131
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.012 0.012
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1435 0.2323
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0081 0.0131
Brugia malayi MH2 domain containing protein 0.0122 0.3589 0.3589
Echinococcus granulosus Pleckstrin G protein interacting region 0.0009 0.0081 0.0131
Trypanosoma brucei polo-like protein kinase 0.0206 0.6176 1
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0081 0.0081
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0081 0.0131
Schistosoma mansoni thyroid hormone receptor 0.001 0.012 0.0194
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0009 0.0081 0.0081
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0385 0.0623
Loa Loa (eye worm) thioredoxin reductase 0.0055 0.149 0.149
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0019 0.0385 0.0623
Leishmania major trypanothione reductase 0.0055 0.149 0.1908
Loa Loa (eye worm) hypothetical protein 0.001 0.012 0.012
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.012 0.012
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.012 0.012
Loa Loa (eye worm) steroid hormone receptor 0.001 0.012 0.012
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.012 0.0194
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0138 0.4087 1
Loa Loa (eye worm) hypothetical protein 0.001 0.012 0.012
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0057 0.0093
Trichomonas vaginalis CAMK family protein kinase 0.0206 0.6176 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0206 0.6176 0.6176
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0125 0.3656 0.8837
Echinococcus granulosus FTZ F1 alpha 0.001 0.012 0.0194
Trichomonas vaginalis CAMK family protein kinase 0.0206 0.6176 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.012 0.3525 0.3525
Mycobacterium tuberculosis Probable dehydrogenase 0.0125 0.3656 0.8837
Loa Loa (eye worm) Smad1 0.0008 0.0057 0.0057
Loa Loa (eye worm) hypothetical protein 0.001 0.012 0.012
Echinococcus multilocularis smad 0.0008 0.0057 0.0093
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0385 0.0623
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.012 0.0194
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.012 0.012
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.012 0.0194
Toxoplasma gondii thioredoxin reductase 0.0055 0.149 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.1435 0.2323
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0057 0.0057
Plasmodium vivax thioredoxin reductase, putative 0.0055 0.149 1
Loa Loa (eye worm) hypothetical protein 0.001 0.012 0.012
Brugia malayi regulator of G-protein signaling egl-10 0.0009 0.0081 0.0081
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.012 0.0194
Brugia malayi steroid hormone receptor 0.001 0.012 0.012
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.0081 0.0131
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.012 0.0194
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0125 0.3656 0.8837
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0081 0.0131
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.1435 0.1435
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0019 0.0385 0.0385
Loa Loa (eye worm) hypothetical protein 0.0009 0.0081 0.0081
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0185 0.553 0.553
Echinococcus multilocularis FTZ F1 alpha 0.001 0.012 0.0194
Brugia malayi hypothetical protein 0.0009 0.0081 0.0081
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.012 0.012
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.012 0.012
Loa Loa (eye worm) hypothetical protein 0.0329 1 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0008 0.0057 0.0093
Mycobacterium tuberculosis Probable reductase 0.0125 0.3656 0.8837
Brugia malayi serine/threonine-protein kinase plk-2 0.0206 0.6176 0.6176
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.012 0.012
Loa Loa (eye worm) hypothetical protein 0.001 0.012 0.012
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.012 0.012
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.2956 0.4786
Brugia malayi hypothetical protein 0.0009 0.0081 0.0081
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.012 0.0194
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.012 0.0194
Brugia malayi MH1 domain containing protein 0.0008 0.0057 0.0057
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.012 0.012
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0138 0.4087 1
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.012 0.0194
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.3589 0.3589
Onchocerca volvulus 0.0009 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.001 0.012 0.012
Onchocerca volvulus 0.001 0.012 0.012
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0081 0.0131
Trichomonas vaginalis CAMK family protein kinase 0.0206 0.6176 1
Schistosoma mansoni coup transcription factor 0.001 0.012 0.0194
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0206 0.6176 0.6176
Schistosoma mansoni smad1 5 8 and 0.0008 0.0057 0.0093
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0385 0.0623
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0019 0.0385 0.5
Schistosoma mansoni dep domain containing protein 0.0009 0.0081 0.0131
Schistosoma mansoni nuclear hormone receptor 0.001 0.012 0.0194
Echinococcus granulosus TGF beta signal transducer SmadC 0.0008 0.0057 0.0093
Schistosoma mansoni kinase 0.0105 0.304 0.4922
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.1435 0.2323
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.012 0.012
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.012 0.012
Giardia lamblia Kinase, PLK 0.0206 0.6176 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0014 0.0229 0.0229
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0081 0.0131
Schistosoma mansoni smad 0.0008 0.0057 0.0093
Trypanosoma brucei trypanothione reductase 0.0055 0.149 0.1908
Onchocerca volvulus 0.0329 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.012 0.0194
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0057 0.0057
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0019 0.0385 0.0623
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.2956 0.4786
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.012 0.012
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0055 0.149 0.2985
Entamoeba histolytica serine/threonine protein kinase, putative 0.0206 0.6176 1
Trichomonas vaginalis CAMK family protein kinase 0.0206 0.6176 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1435 0.2323
Schistosoma mansoni smad1 5 8 and 0.0008 0.0057 0.0093
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0125 0.3656 0.8837
Brugia malayi glutathione reductase 0.0055 0.149 0.149
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0019 0.0385 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0206 0.6176 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0081 0.0081
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.012 0.012
Schistosoma mansoni hypothetical protein 0.0196 0.5859 0.9487
Loa Loa (eye worm) hypothetical protein 0.001 0.012 0.012
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0019 0.0385 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.012 0.0194
Schistosoma mansoni serine/threonine protein kinase 0.0206 0.6176 1
Brugia malayi Smad1 0.0008 0.0057 0.0057
Schistosoma mansoni thyroid hormone receptor 0.001 0.012 0.0194
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.012 0.0194
Plasmodium vivax glutathione reductase, putative 0.0055 0.149 1
Echinococcus granulosus smad 0.0008 0.0057 0.0093
Schistosoma mansoni smad1 5 8 and 0.0008 0.0057 0.0093
Schistosoma mansoni Smad4 0.0008 0.0057 0.0093
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0115 0.3356 0.5434
Onchocerca volvulus Bile acid receptor homolog 0.001 0.012 0.012
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.012 0.0194
Schistosoma mansoni hypothetical protein 0.0196 0.5859 0.9487
Loa Loa (eye worm) hypothetical protein 0.0185 0.553 0.553
Schistosoma mansoni regulator of G protein signaling 0.0009 0.0081 0.0131
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.012 0.012
Loa Loa (eye worm) DIX domain-containing protein 0.0009 0.0081 0.0081
Brugia malayi Steroid receptor seven-up type 2 0.001 0.012 0.012
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.012 0.012
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.012 0.012
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0138 0.4087 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0019 0.0385 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0206 0.6176 1
Trypanosoma cruzi trypanothione reductase, putative 0.0055 0.149 0.2413
Echinococcus granulosus Smad4 0.0008 0.0057 0.0093
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0019 0.0385 0.0623
Trichomonas vaginalis CAMK family protein kinase 0.0206 0.6176 1
Echinococcus multilocularis Smad4 0.0008 0.0057 0.0093
Trypanosoma cruzi polo-like protein kinase, putative 0.0206 0.6176 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.012 0.3525 0.5708
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.012 0.3525 0.3525
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1435 0.2323
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0014 0.0229 0.0229
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0019 0.0385 0.0623
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0385 0.0623
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.012 0.3525 0.5708
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.1435 0.1435
Trichomonas vaginalis glutathione reductase, putative 0.0019 0.0385 0.0623
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0019 0.0385 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.012 0.0194
Brugia malayi nuclear receptor NHR-88 0.001 0.012 0.012
Plasmodium falciparum glutathione reductase 0.0055 0.149 1
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0081 0.0131
Brugia malayi MH1 domain containing protein 0.0008 0.0057 0.0057
Brugia malayi Thioredoxin reductase 0.0055 0.149 0.149
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0385 0.0623
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.3589 0.3589
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.012 0.0194
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.012 0.0194
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0125 0.3656 0.8837
Toxoplasma gondii NADPH-glutathione reductase 0.0019 0.0385 0.2157
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.012 0.0194
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.012 0.0194
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0019 0.0385 0.0623
Brugia malayi DIX domain containing protein 0.0009 0.0081 0.0081
Echinococcus granulosus thioredoxin glutathione reductase 0.0055 0.149 0.2413
Brugia malayi MH2 domain containing protein 0.0008 0.0057 0.0057
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.012 0.012
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0081 0.0131
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.012 0.012
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0385 0.0623
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.012 0.0194
Brugia malayi nuclear hormone receptor 0.001 0.012 0.012
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.012 0.012

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.66 uM Inhibition of IRAK4 (unknown origin) ChEMBL. 18474425
IC50 (binding) = 0.66 uM Inhibition of IRAK4 (unknown origin) ChEMBL. 18474425

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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