Detailed information for compound 79127

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.553 | Formula: C20H23N4S2+
  • H donors: 1 H acceptors: 0 LogP: 3.69 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS/C(=[N+](\c1ccccc1)/C)/Nc1cccc(c1)C1N=C2N(C1)CCS2
  • InChi: 1S/C20H22N4S2/c1-23(17-9-4-3-5-10-17)19(25-2)21-16-8-6-7-15(13-16)18-14-24-11-12-26-20(24)22-18/h3-10,13,18H,11-12,14H2,1-2H3/p+1
  • InChiKey: RGTXLCWSGDBJOY-UHFFFAOYSA-O  


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
Echinococcus granulosus geminin 0.0172 0.1479 0.6611
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0038 0.0167 0.0728
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0033 0.0116 0.0502
Echinococcus granulosus aldo keto reductase 0.0033 0.0116 0.0502
Echinococcus multilocularis transcription factor Dp 1 0.0039 0.0175 0.0648
Echinococcus multilocularis FTZ F1 alpha 0.0041 0.0192 0.0712
Schistosoma mansoni thyroid hormone receptor 0.029 0.2631 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0192 0.0192
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.0388 0.1461
Loa Loa (eye worm) oxidoreductase 0.0033 0.0116 0.0116
Loa Loa (eye worm) hypothetical protein 0.0021 0.0005 0.0005
Brugia malayi RNA binding protein 0.0063 0.0412 0.0408
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0038 0.0167 0.1506
Schistosoma mansoni transcription factor LCR-F1 0.0107 0.084 0.3194
Entamoeba histolytica hypothetical protein 0.0107 0.084 0.236
Loa Loa (eye worm) oxidoreductase 0.0033 0.0116 0.0116
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0041 0.0192 1
Echinococcus granulosus aldo keto reductase 0.0033 0.0116 0.0502
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.0152 0.0562
Schistosoma mansoni retinoic acid receptor RXR 0.0041 0.0192 0.0728
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0236 0.2097 0.2097
Brugia malayi Bromodomain containing protein 0.0076 0.054 0.0536
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0033 0.0116 0.0502
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.0152 0.0661
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0038 0.0167 0.0618
Schistosoma mansoni aldo-keto reductase 0.0033 0.0116 0.0443
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0067 0.0451 0.2002
Loa Loa (eye worm) hypothetical protein 0.0041 0.02 0.02
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0041 0.0192 0.0839
Loa Loa (eye worm) hypothetical protein 0.0041 0.0192 0.0192
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0116 0.0426
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0041 0.0192 0.0187
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0281 0.0281
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0041 0.0192 0.0712
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0041 0.0192 0.0839
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0241 0.09
Loa Loa (eye worm) hypothetical protein 0.0072 0.0498 0.0498
Schistosoma mansoni RAR-like nuclear receptor 0.0041 0.0192 0.0728
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0041 0.0192 0.0187
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0038 0.0167 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0041 0.0192 0.0187
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0067 0.0451 0.1714
Echinococcus granulosus FTZ F1 alpha 0.0041 0.0192 0.0839
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0038 0.0167 0.0164
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0033 0.0116 0.0502
Loa Loa (eye worm) RNA binding protein 0.0063 0.0412 0.0412
Brugia malayi follicle stimulating hormone receptor 0.0236 0.2097 0.2093
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.0451 1
Entamoeba histolytica hypothetical protein 0.0107 0.084 0.236
Schistosoma mansoni thyroid hormone receptor 0.029 0.2631 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0033 0.0116 0.0112
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0021 0.0005 0.0017
Schistosoma mansoni coup transcription factor 0.0041 0.0192 0.0728
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0041 0.0192 0.0712
Loa Loa (eye worm) hypothetical protein 0.0021 0.0005 0.0005
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0281 0.0277
Brugia malayi Steroid receptor seven-up type 2 0.0041 0.0192 0.0187
Echinococcus multilocularis ecdysone induced protein 78C 0.0041 0.0192 0.0712
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0033 0.0116 0.0112
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0241 0.0915
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0038 0.0167 0.0167
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0116 0.0426
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.0347 0.3184 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0041 0.0192 0.0187
Echinococcus multilocularis aldo keto reductase 0.0033 0.0116 0.0426
Loa Loa (eye worm) hypothetical protein 0.0043 0.0219 0.0219
Schistosoma mansoni aldo-keto reductase 0.0033 0.0116 0.0443
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0412 0.0412
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0116 0.0426
Schistosoma mansoni hypothetical protein 0.0034 0.0127 0.0483
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0116 0.0426
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0116 0.0426
Schistosoma mansoni hypothetical protein 0.0172 0.1479 0.5621
Schistosoma mansoni steroid hormone receptor ad4bp 0.0041 0.0192 0.0728
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0116 0.0426
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0067 0.0451 0.0451
Loa Loa (eye worm) steroid hormone receptor 0.0041 0.0192 0.0192
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0041 0.0192 0.0712
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0116 0.0426
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0041 0.0192 0.0192
Entamoeba histolytica hypothetical protein 0.0099 0.0759 0.2095
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0033 0.0116 1
Brugia malayi nuclear receptor NHR-88 0.0041 0.0192 0.0187
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0041 0.0192 0.0187
Brugia malayi steroid hormone receptor 0.0041 0.0192 0.0187
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0241 0.106
Brugia malayi PHD-finger family protein 0.0025 0.0043 0.0038
Echinococcus granulosus ecdysone induced protein 78C 0.0041 0.0192 0.0839
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0241 0.0241
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0041 0.0192 0.0187
Loa Loa (eye worm) oxidoreductase 0.0033 0.0116 0.0116
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0038 0.0167 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0041 0.0192 0.0187
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0116 0.0426
Echinococcus multilocularis aldehyde reductase 0.0023 0.0023 0.0072
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0041 0.0192 0.0728
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0041 0.0192 0.0187
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0116 0.0426
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.0451 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0041 0.0192 0.0839
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0067 0.0451 0.0447
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0038 0.0167 0.0634
Entamoeba histolytica hypothetical protein 0.0107 0.084 0.236
Echinococcus granulosus hypothetical protein 0.0033 0.0116 0.0502
Brugia malayi ecdysteroid receptor 0.0041 0.0192 0.0187
Loa Loa (eye worm) hypothetical protein 0.1044 1 1
Loa Loa (eye worm) oxidoreductase 0.0033 0.0116 0.0116
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0041 0.0192 0.0187
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0107 0.084 0.3183
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0067 0.0451 0.17
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0033 0.0116 0.0502
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0412 0.1568
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0041 0.0192 0.0728
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0041 0.0192 0.0728
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0041 0.0192 0.0728
Echinococcus granulosus transcription factor Dp 1 0.0039 0.0175 0.0763
Brugia malayi photoreceptor-specific nuclear receptor 0.0041 0.0192 0.0187
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0281 0.0277
Loa Loa (eye worm) hypothetical protein 0.0021 0.0005 0.0005
Mycobacterium ulcerans hydrolase/amidase 0.0547 0.514 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0033 0.0116 0.0112
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0038 0.0167 0.0167
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0041 0.0192 0.0192
Loa Loa (eye worm) oxidoreductase 0.0033 0.0116 0.0116
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0412 0.0412
Loa Loa (eye worm) hypothetical protein 0.0034 0.0127 0.0127
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.0388 0.1721
Echinococcus multilocularis thyroid hormone receptor alpha 0.029 0.2631 1
Brugia malayi hypothetical protein 0.0107 0.084 0.0836
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0116 0.0426
Echinococcus granulosus aldehyde reductase 0.0023 0.0023 0.0084
Entamoeba histolytica hypothetical protein 0.0107 0.084 0.236
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0041 0.0192 0.0192
Onchocerca volvulus 0.0041 0.0192 1
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0038 0.0167 0.0162
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0241 0.0236
Echinococcus granulosus tar DNA binding protein 0.0063 0.0412 0.1829
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0033 0.0116 0.0502
Loa Loa (eye worm) hypothetical protein 0.0039 0.0176 0.0176
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0033 0.0116 0.0502
Echinococcus multilocularis aldo keto reductase 0.0033 0.0116 0.0426
Loa Loa (eye worm) hypothetical protein 0.0041 0.0192 0.0192
Echinococcus multilocularis geminin 0.0172 0.1479 0.5613
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0041 0.0192 0.0839
Brugia malayi TAR-binding protein 0.0063 0.0412 0.0408
Loa Loa (eye worm) hypothetical protein 0.0021 0.0005 0.0005
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0038 0.0167 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0041 0.0192 0.0728
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0412 0.1568
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0019 0.0072
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0033 0.0116 0.0502
Mycobacterium tuberculosis Probable oxidoreductase 0.0033 0.0116 0.5
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0099 0.0759 0.2095
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0107 0.084 0.3749
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0241 0.0915
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0067 0.0451 0.109
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0019 0.0065
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0041 0.0192 0.0712
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0033 0.0116 0.0502
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.025 0.2235 0.849
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0041 0.0192 0.0839
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0041 0.0192 0.0187
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0041 0.0192 0.0192
Schistosoma mansoni hypothetical protein 0.0107 0.084 0.3194
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0041 0.0192 0.0187
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0041 0.0192 0.0839
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0033 0.0116 0.0502
Schistosoma mansoni hypothetical protein 0.0172 0.1479 0.5621
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0038 0.0167 0.1506
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0412 0.1568
Giardia lamblia DNA repair protein RAD52 0.0347 0.3184 1
Schistosoma mansoni hypothetical protein 0.025 0.2235 0.8492
Loa Loa (eye worm) hypothetical protein 0.0021 0.0005 0.0005
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0041 0.0192 0.0192
Loa Loa (eye worm) hypothetical protein 0.0041 0.0192 0.0192
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0041 0.0192 0.0712
Loa Loa (eye worm) hypothetical protein 0.0041 0.0192 0.0192
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0412 0.1568
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0241 0.09
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0041 0.0192 0.0712
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0241 0.106
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0412 0.1568
Echinococcus granulosus aldo keto reductase 0.0033 0.0116 0.0502
Schistosoma mansoni pol-related 0.0033 0.0116 0.0443
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0038 0.0167 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.025 0.2235 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0041 0.0192 0.0192
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0067 0.0451 1
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0038 0.0167 0.1506
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0038 0.0167 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0041 0.0192 0.0187
Loa Loa (eye worm) hypothetical protein 0.0033 0.0116 0.0116
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0412 0.1553
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0041 0.0192 0.0728
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0127 0.0123
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0241 0.0915
Echinococcus multilocularis aldo keto reductase 0.0033 0.0116 0.0426
Loa Loa (eye worm) hypothetical protein 0.0041 0.0192 0.0192
Brugia malayi nuclear hormone receptor 0.0041 0.0192 0.0187
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0116 0.0426
Schistosoma mansoni nuclear hormone receptor 0.0041 0.0192 0.0728
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0019 0.0055
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0038 0.0167 0.0162
Brugia malayi Nuclear hormone receptor-like 1 0.0041 0.0192 0.0187
Loa Loa (eye worm) hypothetical protein 0.0041 0.0192 0.0192
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0021 0.0005 0.0005
Onchocerca volvulus Bile acid receptor homolog 0.0041 0.0192 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0038 0.0167 0.1506
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0041 0.0192 0.0192
Loa Loa (eye worm) hypothetical protein 0.0041 0.0192 0.0192
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0412 0.0408
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0033 0.0116 0.0112
Echinococcus multilocularis aldo keto reductase 0.0033 0.0116 0.0426
Loa Loa (eye worm) hypothetical protein 0.005 0.0281 0.0281
Brugia malayi Bromodomain containing protein 0.0039 0.0176 0.0171
Schistosoma mansoni bromodomain containing protein 0.0064 0.0424 0.1611
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0041 0.0192 0.0187
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0041 0.0192 0.0839
Onchocerca volvulus Protein ultraspiracle homolog 0.0041 0.0192 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0021 0.0005 0.0017
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.0451 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0 % Nematocidal activity against N. dubius induced necropsy in mouse, after oral administration of 200 mg/kg of the compound ChEMBL. 3116256
Activity (functional) NA 0 % Anthelmintic activity against adult liver fluke (Fasciola hepatica) in sheep, after peroral administration of 30 mg/kg of the compound was determined; I means no effect on sheep fecal fluke egg output ChEMBL. 3116256

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

Bibliographic References

1 literature reference was collected for this gene.

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