Detailed information for compound 1467673

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.835 | Formula: C16H16ClN3O2S
  • H donors: 3 H acceptors: 2 LogP: 4.69 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)NC(=O)N=[S+](c1ccc2c(c1)CCC2)(N)[O-]
  • InChi: 1S/C16H16ClN3O2S/c17-13-5-7-14(8-6-13)19-16(21)20-23(18,22)15-9-4-11-2-1-3-12(11)10-15/h4-10H,1-3H2,(H3-,18,19,20,21,22)
  • InChiKey: WGFFTFBASKRXMO-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) hypothetical protein 0.0038 0.0071 0.0071
Schistosoma mansoni thyroid hormone receptor 0.0217 0.3159 0.3339
Brugia malayi hypothetical protein 0.0038 0.0071 0.0071
Brugia malayi Nuclear hormone receptor-like 1 0.0072 0.066 0.066
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0038 0.0071 0.0075
Echinococcus multilocularis tumor protein p63 0.0388 0.6117 0.8869
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0072 0.066 0.066
Brugia malayi nuclear hormone receptor 0.0072 0.066 0.066
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0059 0.0422 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0072 0.066 0.066
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0106 0.0112
Schistosoma mansoni RAR-like nuclear receptor 0.0072 0.066 0.0698
Echinococcus granulosus geminin 0.0195 0.2774 0.4022
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0072 0.066 0.066
Loa Loa (eye worm) hypothetical protein 0.0207 0.2993 0.2993
Brugia malayi hypothetical protein 0.0052 0.0311 0.0311
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0072 0.066 0.0698
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0422 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0059 0.0422 0.0612
Echinococcus multilocularis thyroid hormone receptor alpha 0.0217 0.3159 0.458
Loa Loa (eye worm) hypothetical protein 0.0072 0.066 0.066
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0072 0.066 0.066
Echinococcus granulosus FTZ F1 alpha 0.0072 0.066 0.0957
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0072 0.066 0.0957
Loa Loa (eye worm) steroid hormone receptor 0.0072 0.066 0.066
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0054 0.0341 0.0341
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0072 0.066 0.0957
Schistosoma mansoni cellular tumor antigen P53 0.0057 0.0392 0.0414
Schistosoma mansoni hypothetical protein 0.0195 0.2774 0.2931
Echinococcus multilocularis geminin 0.0195 0.2774 0.4022
Echinococcus granulosus aryl hydrocarbon receptor 0.0433 0.6897 1
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.0422 0.0446
Brugia malayi N-terminal motif family protein 0.0207 0.2993 0.2993
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0379 0.5966 0.5966
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0145 0.1909 0.2768
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0072 0.066 0.0698
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0072 0.066 0.066
Loa Loa (eye worm) hypothetical protein 0.0052 0.0311 0.0311
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0072 0.066 0.0957
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0296 0.4523 0.6559
Brugia malayi MAP kinase sur-1 0.0059 0.0422 0.0422
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0072 0.066 0.066
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0072 0.066 0.066
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0053 0.032 0.0828
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0072 0.066 0.0957
Entamoeba histolytica hypothetical protein 0.004 0.0106 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0072 0.066 0.0957
Loa Loa (eye worm) hypothetical protein 0.0038 0.0071 0.0071
Entamoeba histolytica hypothetical protein 0.004 0.0106 0.5
Brugia malayi PAS domain containing protein 0.0201 0.2876 0.2876
Loa Loa (eye worm) STAT protein 0.0613 1 1
Brugia malayi hypothetical protein 0.004 0.0106 0.0106
Giardia lamblia Kinase, CMGC MAPK 0.0059 0.0422 0.5
Onchocerca volvulus 0.0432 0.6867 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0072 0.066 0.0957
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0072 0.066 0.0698
Echinococcus multilocularis aryl hydrocarbon receptor 0.0433 0.6897 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0072 0.066 0.066
Schistosoma mansoni hypothetical protein 0.0195 0.2774 0.2931
Loa Loa (eye worm) hypothetical protein 0.0072 0.066 0.066
Echinococcus multilocularis FTZ F1 alpha 0.0072 0.066 0.0957
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0422 1
Schistosoma mansoni coup transcription factor 0.0072 0.066 0.0698
Schistosoma mansoni thyroid hormone receptor 0.0217 0.3159 0.3339
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0053 0.032 0.0828
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0072 0.066 0.066
Brugia malayi nuclear receptor NHR-88 0.0072 0.066 0.066
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0422 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.066 0.066
Loa Loa (eye worm) hypothetical protein 0.0432 0.6867 0.6867
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0145 0.1909 0.2768
Brugia malayi Nuclear hormone receptor-like 1 0.0038 0.0071 0.0071
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0038 0.0071 0.0075
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0072 0.066 0.0698
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0072 0.066 0.066
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0072 0.066 0.066
Brugia malayi Nuclear hormone receptor-like 1 0.0038 0.0071 0.0071
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0052 0.0311 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0.066 0.066
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0072 0.066 0.0957
Onchocerca volvulus Protein ultraspiracle homolog 0.0072 0.066 0.0962
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0059 0.0422 1
Loa Loa (eye worm) hypothetical protein 0.0379 0.5966 0.5966
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0207 0.2993 0.4359
Loa Loa (eye worm) hypothetical protein 0.0038 0.0071 0.0071
Echinococcus granulosus single minded 2 0.0148 0.1976 0.2865
Onchocerca volvulus 0.0057 0.0392 0.0571
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0072 0.066 0.066
Echinococcus granulosus mitogen activated protein kinase 0.0059 0.0422 0.0612
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0072 0.066 0.0698
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0072 0.066 0.0957
Loa Loa (eye worm) hypothetical protein 0.0057 0.0392 0.0392
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0072 0.066 0.0957
Schistosoma mansoni steroid hormone receptor ad4bp 0.0072 0.066 0.0698
Schistosoma mansoni single-minded 0.0201 0.2876 0.304
Echinococcus granulosus mitogen activated protein kinase 3 0.0059 0.0422 0.0612
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0106 0.0154
Schistosoma mansoni hypothetical protein 0.004 0.0106 0.0112
Schistosoma mansoni hypothetical protein 0.0145 0.1909 0.2018
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0059 0.0422 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.066 0.066
Entamoeba histolytica hypothetical protein 0.004 0.0106 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0038 0.0071 0.0103
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0072 0.066 0.0957
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0072 0.066 0.066
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0054 0.0341 0.0495
Loa Loa (eye worm) hypothetical protein 0.0038 0.0071 0.0071
Loa Loa (eye worm) hypothetical protein 0.0381 0.5996 0.5996
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0038 0.0071 0.0103
Loa Loa (eye worm) hypothetical protein 0.0072 0.066 0.066
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0059 0.0422 0.5
Leishmania major protein kinase, putative 0.0053 0.032 0.0828
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0038 0.0071 0.0071
Onchocerca volvulus Bile acid receptor homolog 0.0072 0.066 0.0962
Echinococcus granulosus ecdysone induced protein 78C 0.0072 0.066 0.0957
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0053 0.032 0.0828
Brugia malayi bHLH-PAS transcription factor 0.0148 0.1976 0.1976
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0072 0.066 0.066
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0422 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0072 0.066 0.0962
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0059 0.0422 0.0422
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0072 0.066 0.066
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0258 0.3863 0.5601
Loa Loa (eye worm) hypothetical protein 0.0072 0.066 0.066
Schistosoma mansoni nuclear hormone receptor 0.0072 0.066 0.0698
Brugia malayi ecdysteroid receptor 0.0072 0.066 0.066
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0072 0.066 0.066
Onchocerca volvulus 0.0072 0.066 0.0962
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0059 0.0422 1
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0053 0.032 0.0828
Loa Loa (eye worm) hypothetical protein 0.0072 0.066 0.066
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0059 0.0422 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0059 0.0422 0.0612
Loa Loa (eye worm) hypothetical protein 0.0038 0.0071 0.0071
Echinococcus multilocularis ecdysone induced protein 78C 0.0072 0.066 0.0957
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0054 0.0341 0.0495
Trypanosoma brucei protein kinase, putative 0.0059 0.0422 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0059 0.0422 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0072 0.066 0.066
Brugia malayi nuclear receptor RXR 0.0038 0.0071 0.0071
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0059 0.0422 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0072 0.066 0.0698
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0072 0.066 0.0957
Mycobacterium leprae Possible regulatory protein 0.0052 0.0311 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0072 0.066 0.066
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0072 0.066 0.0957
Mycobacterium ulcerans putative regulatory protein 0.0148 0.1976 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0072 0.066 0.066
Schistosoma mansoni retinoic acid receptor RXR 0.0296 0.4523 0.4781
Schistosoma mansoni aryl hydrocarbon receptor 0.0582 0.9462 1
Brugia malayi Steroid receptor seven-up type 2 0.0072 0.066 0.066
Echinococcus granulosus tumor protein p63 0.0388 0.6117 0.8869
Onchocerca volvulus 0.015 0.2006 0.2921
Brugia malayi steroid hormone receptor 0.0072 0.066 0.066
Echinococcus multilocularis transfer RNA-Lys 0.0148 0.1976 0.2865
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0072 0.066 0.066
Leishmania major protein kinase, putative 0.0057 0.0398 0.7823
Entamoeba histolytica hypothetical protein 0.004 0.0106 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0072 0.066 0.066
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0106 0.0154
Brugia malayi hypothetical protein 0.0038 0.0071 0.0071

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 20 ug ml-1 In vitro cytotoxicity against CCRF-CEM cells ChEMBL. 9083492
Inhibition (functional) = 86 % In vivo antitumor activity of compound against subaxillary implanted 6C3HED lymphosarcoma implanted in C3H mice at a dose of 150 mg/kg administered intraperitonealy daily for a period of 8 days. ChEMBL. 9083492

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

No literature references available for this target.

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