Detailed information for compound 897659

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.254 | Formula: C16H11BrN4S
  • H donors: 1 H acceptors: 3 LogP: 3.65 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)CSc1n[nH]c2c(n1)nc1c2cccc1
  • InChi: 1S/C16H11BrN4S/c17-11-7-5-10(6-8-11)9-22-16-19-15-14(20-21-16)12-3-1-2-4-13(12)18-15/h1-8,20H,9H2
  • InChiKey: RSHWIVKPRBJXCK-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
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.011 0.0553 0.0663
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0652 0.4664 0.4625
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0247 0.1589 0.4359
Mycobacterium ulcerans DNA gyrase subunit A 0.1356 1 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0047 0.0073 0.0073
Toxoplasma gondii DNA topoisomerase 2, putative 0.0293 0.1942 0.1942
Echinococcus granulosus tar DNA binding protein 0.0067 0.0228 0.1174
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.1356 1 1
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.1356 1 1
Plasmodium falciparum glutathione reductase 0.0048 0.0085 0.0085
Entamoeba histolytica DNA topoisomerase II, putative 0.0293 0.1942 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.011 0.0553 0.0473
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.0228 0.1174
Plasmodium vivax glutathione reductase, putative 0.0048 0.0085 0.0085
Mycobacterium ulcerans hypothetical protein 0.0189 0.115 0.1085
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0047 0.0073 0.0373
Loa Loa (eye worm) DNA topoisomerase III 0.0047 0.0073 0.0373
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0047 0.0073 0.0199
Trypanosoma brucei trypanothione reductase 0.0048 0.0085 0.0233
Schistosoma mansoni hypothetical protein 0.018 0.1081 0.5565
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0047 0.0073 0.0373
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0047 0.0073 0.0373
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0047 0.0073 0.0199
Entamoeba histolytica DNA topoisomerase III, putative 0.0047 0.0073 0.0373
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.0085 0.0233
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0247 0.1589 0.4359
Brugia malayi GRF zinc finger family protein 0.0047 0.0073 0.0373
Trypanosoma cruzi DNA topoisomerase II, putative 0.0247 0.1589 0.4359
Echinococcus multilocularis rho GTPase activating protein 20 0.0047 0.0073 0.0373
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0228 0.1174
Trypanosoma cruzi DNA topoisomerase II, putative 0.0247 0.1589 0.4359
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0293 0.1942 1
Mycobacterium leprae PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL) 0.0861 0.6249 0.8521
Mycobacterium tuberculosis Probable reductase 0.011 0.0553 0.0473
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0861 0.6249 0.6217
Toxoplasma gondii DNA topoisomerase family protein 0.0047 0.0073 0.0073
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0122 0.0646 0.0566
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0293 0.1942 1
Brugia malayi jmjC domain containing protein 0.0122 0.0647 0.3329
Loa Loa (eye worm) thioredoxin reductase 0.0048 0.0085 0.0437
Mycobacterium ulcerans DNA gyrase subunit B 0.0652 0.4664 0.4625
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0652 0.4664 0.4618
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0293 0.1942 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.0085 0.0437
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0224 0.1421 0.1861
Loa Loa (eye worm) hypothetical protein 0.0141 0.0787 0.405
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0293 0.1942 1
Leishmania major trypanothione reductase 0.0048 0.0085 0.0233
Wolbachia endosymbiont of Brugia malayi DNA polymerase III alpha subunit 0.0997 0.7282 0.7263
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0047 0.0073 0.0373
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0652 0.4664 0.4625
Mycobacterium leprae PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE) 0.1002 0.7321 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0228 0.1174
Schistosoma mansoni hypothetical protein 0.018 0.1081 0.5565
Chlamydia trachomatis DNA gyrase subunit B 0.0428 0.2961 0.291
Brugia malayi Thioredoxin reductase 0.0048 0.0085 0.0437
Mycobacterium ulcerans DNA polymerase III subunit alpha 0.0997 0.7282 0.7263
Leishmania major DNA topoisomerase 1A 0.0047 0.0073 0.0199
Echinococcus granulosus lysine specific demethylase 5A 0.0122 0.0647 0.3329
Chlamydia trachomatis DNA gyrase subunit B 0.0652 0.4664 0.4625
Mycobacterium ulcerans isocitrate lyase Icl 0.0861 0.6249 0.6222
Plasmodium falciparum DNA topoisomerase 3, putative 0.0047 0.0073 0.0073
Plasmodium vivax DNA topoisomerase II, putative 0.0293 0.1942 0.1942
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase) 0.1002 0.7321 0.7298
Leishmania major DNA topoisomerase III, putative 0.0047 0.0073 0.0199
Trypanosoma brucei DNA topoisomerase III, putative 0.0047 0.0073 0.0199
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.011 0.0553 0.0473
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0228 0.1174
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.0085 0.0085
Brugia malayi jmjC domain containing protein 0.0122 0.0647 0.3329
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.0085 0.0437
Brugia malayi RNA binding protein 0.0067 0.0228 0.1174
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0047 0.0073 0.0373
Plasmodium falciparum DNA gyrase subunit A 0.1356 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0518 0.3644 1
Leishmania major DNA topoisomerase ii 0.0247 0.1589 0.4359
Plasmodium falciparum thioredoxin reductase 0.0048 0.0085 0.0085
Entamoeba histolytica DNA topoisomerase III, putative 0.0047 0.0073 0.0373
Toxoplasma gondii thioredoxin reductase 0.0048 0.0085 0.0085
Loa Loa (eye worm) TAR-binding protein 0.0067 0.0228 0.1174
Loa Loa (eye worm) jmjC domain-containing protein 0.0122 0.0647 0.3329
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.0228 0.1174
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0518 0.3644 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0122 0.0647 0.3329
Mycobacterium ulcerans isocitrate lyase AceAb 0.0861 0.6249 0.6222
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0122 0.0646 0.0792
Loa Loa (eye worm) hypothetical protein 0.0106 0.0521 0.2683
Schistosoma mansoni jumonji domain containing protein 0.0122 0.0647 0.3329
Schistosoma mansoni DNA topoisomerase II 0.0293 0.1942 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0293 0.1942 1
Trypanosoma cruzi DNA topoisomerase III, putative 0.0047 0.0073 0.0199
Mycobacterium ulcerans error-prone DNA polymerase 0.0997 0.7282 0.7263
Echinococcus granulosus geminin 0.018 0.1081 0.5565
Echinococcus multilocularis lysine specific demethylase 5A 0.0122 0.0647 0.3329
Echinococcus multilocularis geminin 0.018 0.1081 0.5565
Echinococcus multilocularis tar DNA binding protein 0.0067 0.0228 0.1174
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0122 0.0647 0.3329
Treponema pallidum DNA polymerase III subunit alpha 0.0997 0.7282 0.7263
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0646 0.462 0.6274
Loa Loa (eye worm) hypothetical protein 0.0106 0.0521 0.2683
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0122 0.0647 0.3329
Leishmania major DNA topoisomerase III, putative 0.0047 0.0073 0.0199
Brugia malayi glutathione reductase 0.0048 0.0085 0.0437
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0228 0.1174
Plasmodium falciparum DNA topoisomerase 2 0.0293 0.1942 0.1942
Mycobacterium leprae Isocitrate lyase 0.0404 0.278 0.3735
Trichomonas vaginalis DNA topoisomerase II, putative 0.0293 0.1942 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0122 0.0646 0.0566
Loa Loa (eye worm) TOPoisomerase family member 0.0293 0.1942 1
Chlamydia trachomatis DNA polymerase III subunit alpha 0.0997 0.7282 0.7263
Brugia malayi DNA topoisomerase III beta-1 0.0047 0.0073 0.0373
Loa Loa (eye worm) hypothetical protein 0.0141 0.0787 0.405
Plasmodium vivax DNA gyrase subunit A, putative 0.1356 1 1
Brugia malayi DNA topoisomerase III 0.0047 0.0073 0.0373
Trypanosoma brucei DNA topoisomerase III, putative 0.0047 0.0073 0.0199
Schistosoma mansoni jumonji/arid domain-containing protein 0.0122 0.0647 0.3329
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0377 0.2577 0.2577
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0047 0.0073 0.0373
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.1356 1 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0652 0.4664 0.4664
Trypanosoma brucei DNA topoisomerase ii 0.0518 0.3644 1
Loa Loa (eye worm) RNA binding protein 0.0067 0.0228 0.1174
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0047 0.0073 0.0373
Mycobacterium tuberculosis Probable dehydrogenase 0.011 0.0553 0.0473
Plasmodium vivax DNA topoisomerase 3, putative 0.0047 0.0073 0.0073
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0293 0.1942 1
Brugia malayi TAR-binding protein 0.0067 0.0228 0.1174
Plasmodium falciparum DNA gyrase subunit B 0.0652 0.4664 0.4664
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0861 0.6249 0.6217
Mycobacterium tuberculosis Conserved hypothetical protein 0.0189 0.115 0.1074
Chlamydia trachomatis DNA gyrase subunit A 0.0141 0.0787 0.0719
Mycobacterium tuberculosis Probable oxidoreductase 0.0122 0.0646 0.0566
Mycobacterium tuberculosis Putative ferredoxin reductase 0.011 0.0553 0.0473
Trypanosoma brucei DNA topoisomerase IA, putative 0.0047 0.0073 0.0199
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.011 0.0553 0.0473
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0047 0.0073 0.0373
Leishmania major mitochondrial DNA topoisomerase II 0.0518 0.3644 1
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0861 0.6249 0.6217
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE2 (DNA nucleotidyltransferase) 0.1002 0.7321 0.7298
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.1356 1 1
Giardia lamblia DNA topoisomerase II 0.0273 0.1787 1
Trypanosoma cruzi DNA topoisomerase III, putative 0.0047 0.0073 0.0199
Trypanosoma cruzi DNA topoisomerase III, putative 0.0047 0.0073 0.0199
Brugia malayi Probable DNA topoisomerase II 0.0293 0.1942 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0228 0.1174
Loa Loa (eye worm) glutathione reductase 0.0048 0.0085 0.0437
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0293 0.1942 1

Activities

No activities found for this compound.

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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