Detailed information for compound 996584

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 495.357 | Formula: C16H16Cl2N4O6S2
  • H donors: 4 H acceptors: 6 LogP: 2.02 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NS(=O)(=O)c1cccc(c1)Cl)NCCNC(=O)NS(=O)(=O)c1cccc(c1)Cl
  • InChi: 1S/C16H16Cl2N4O6S2/c17-11-3-1-5-13(9-11)29(25,26)21-15(23)19-7-8-20-16(24)22-30(27,28)14-6-2-4-12(18)10-14/h1-6,9-10H,7-8H2,(H2,19,21,23)(H2,20,22,24)
  • InChiKey: IRZYLVCGIGIXJV-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
Trypanosoma cruzi UDP-galactose 4-epimerase 0.0101 0.0152 0.004
Brugia malayi DNA topoisomerase III 0.0215 0.0538 0.1897
Plasmodium vivax DNA gyrase subunit B, putative 0.3003 1 1
Echinococcus multilocularis heat shock protein 90 0.0094 0.0129 0.0565
Trypanosoma brucei DNA topoisomerase IA, putative 0.0215 0.0538 0.0722
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.1034 0.3318 1
Plasmodium falciparum DNA gyrase subunit A 0.0266 0.0712 0.0591
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0215 0.0538 0.2354
Chlamydia trachomatis DNA gyrase subunit A 0.0266 0.0712 0.0591
Echinococcus granulosus neuropeptide receptor A26 0.0468 0.1396 0.5877
Entamoeba histolytica DNA topoisomerase III, putative 0.0215 0.0538 0.1897
Brugia malayi UDP galactose 4'-epimerase 0.0101 0.0152 0.0104
Trypanosoma cruzi DNA topoisomerase III, putative 0.0215 0.0538 0.0722
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0215 0.0538 0.1897
Plasmodium vivax DNA topoisomerase II, putative 0.0729 0.2285 0.2184
Loa Loa (eye worm) hypothetical protein 0.0448 0.1329 0.5817
Leishmania major mitochondrial DNA topoisomerase II 0.1763 0.5793 1
Trichomonas vaginalis UDP-glucose 4-epimerase, putative 0.0101 0.0152 0.0104
Loa Loa (eye worm) hypothetical protein 0.0448 0.1329 0.5817
Schistosoma mansoni endoplasmin 0.0094 0.0129 0.0565
Brugia malayi Probable DNA topoisomerase II 0.0729 0.2285 1
Mycobacterium ulcerans DNA gyrase subunit A 0.0266 0.0712 0.0591
Echinococcus multilocularis heat shock protein 0.0094 0.0129 0.0565
Schistosoma mansoni UDP-glucose 4-epimerase 0.0101 0.0152 0.0663
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.3003 1 1
Loa Loa (eye worm) hypothetical protein 0.0487 0.1462 0.6401
Loa Loa (eye worm) hypothetical protein 0.0487 0.1462 0.6401
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0215 0.0538 0.1897
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0215 0.0538 0.1897
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0288 0.0788 0.0668
Schistosoma mansoni DNA topoisomerase II 0.0729 0.2285 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0729 0.2285 0.387
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0729 0.2285 1
Echinococcus multilocularis neuropeptide receptor A26 0.0468 0.1396 0.611
Mycobacterium ulcerans DNA topoisomerase I 0.0215 0.0538 0.0414
Toxoplasma gondii UDP-glucose 4-epimerase 0.0101 0.0152 0.004
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0094 0.0129 0.0565
Echinococcus multilocularis microtubule associated protein 2 0.0698 0.2177 0.9529
Schistosoma mansoni endoplasmin 0.0094 0.0129 0.0565
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0215 0.0538 0.0734
Echinococcus multilocularis neuropeptide s receptor 0.0468 0.1396 0.611
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0215 0.0538 0.2354
Brugia malayi DNA topoisomerase III beta-1 0.0215 0.0538 0.1897
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0266 0.0712 0.0591
Echinococcus multilocularis rho GTPase activating protein 20 0.0215 0.0538 0.2354
Trypanosoma cruzi DNA topoisomerase III, putative 0.0215 0.0538 0.0722
Giardia lamblia DNA topoisomerase II 0.0635 0.1965 1
Leishmania major DNA topoisomerase 1A 0.0215 0.0538 0.0722
Echinococcus granulosus UDP glucose 4 epimerase 0.0101 0.0152 0.0104
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0094 0.0129 0.0565
Trichomonas vaginalis DNA topoisomerase II, putative 0.0729 0.2285 1
Giardia lamblia DNA topoisomerase III 0.0215 0.0538 0.2227
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0729 0.2285 1
Loa Loa (eye worm) heat shock protein 90 0.0094 0.0129 0.0565
Entamoeba histolytica DNA topoisomerase III, putative 0.0215 0.0538 0.1897
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0101 0.0152 0.0104
Giardia lamblia DNA topoisomerase III 0.0215 0.0538 0.2227
Brugia malayi GRF zinc finger family protein 0.0215 0.0538 0.1897
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.1736 0.5699 1
Schistosoma mansoni pyruvate dehydrogenase 0.0094 0.0129 0.0565
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA 0.0215 0.0538 0.0414
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0515 0.1556 0.2519
Plasmodium vivax DNA gyrase subunit A, putative 0.0266 0.0712 0.0591
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0266 0.0712 0.0591
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1763 0.5793 1
Mycobacterium ulcerans DNA gyrase subunit B 0.3003 1 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.3003 1 1
Chlamydia trachomatis DNA topoisomerase I 0.0215 0.0538 0.0414
Schistosoma mansoni heat shock protein 0.0094 0.0129 0.0565
Trypanosoma brucei DNA topoisomerase III, putative 0.0215 0.0538 0.0722
Loa Loa (eye worm) hypothetical protein 0.0094 0.0129 0.0565
Trypanosoma cruzi UDP-galactose 4-epimerase, putative 0.0101 0.0152 0.004
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0288 0.0788 0.0668
Trypanosoma brucei DNA topoisomerase ii 0.1763 0.5793 1
Loa Loa (eye worm) TOPoisomerase family member 0.0729 0.2285 1
Giardia lamblia UDP-glucose 4-epimerase 0.0105 0.0166 0.0198
Entamoeba histolytica DNA topoisomerase II, putative 0.0729 0.2285 1
Loa Loa (eye worm) UDP galactose 4'-epimerase 0.0101 0.0152 0.0663
Echinococcus granulosus microtubule associated protein 2 0.0698 0.2177 0.9501
Trypanosoma cruzi DNA topoisomerase II, putative 0.0515 0.1556 0.2519
Plasmodium falciparum DNA gyrase subunit B 0.3003 1 1
Onchocerca volvulus 0.0448 0.1329 0.4529
Plasmodium vivax DNA topoisomerase 3, putative 0.0215 0.0538 0.0414
Toxoplasma gondii DNA topoisomerase family protein 0.0215 0.0538 0.0734
Leishmania major udp-glc 4-epimerase, putative 0.0105 0.0166 0.0064
Trypanosoma cruzi DNA topoisomerase II, putative 0.0515 0.1556 0.2519
Loa Loa (eye worm) DNA topoisomerase III 0.0215 0.0538 0.2354
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0215 0.0538 0.0722
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0266 0.0712 0.0591
Schistosoma mansoni microtubule-associated protein tau 0.0698 0.2177 0.9529
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.0215 0.0538 0.1282
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.3003 1 1
Leishmania major DNA topoisomerase ii 0.0515 0.1556 0.2519
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0729 0.2285 1
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0215 0.0538 0.2354
Leishmania major DNA topoisomerase III, putative 0.0215 0.0538 0.0722
Brugia malayi hypothetical protein 0.0448 0.1329 0.5567
Entamoeba histolytica UDP-glucose 4-epimerase, putative 0.0101 0.0152 0.0104
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0215 0.0538 0.2354
Trypanosoma brucei DNA topoisomerase III, putative 0.0215 0.0538 0.0722
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0729 0.2285 1
Echinococcus granulosus neuropeptide s receptor 0.0468 0.1396 0.5877
Leishmania major DNA topoisomerase III, putative 0.0215 0.0538 0.0722
Treponema pallidum hypothetical protein 0.0288 0.0788 0.0668
Plasmodium falciparum DNA topoisomerase 2 0.0729 0.2285 0.2184
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1763 0.5793 1
Echinococcus multilocularis UDP glucose 4 epimerase 0.0101 0.0152 0.0663
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0729 0.2285 1
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0215 0.0538 0.0722
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0215 0.0538 0.1897
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0729 0.2285 1
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0288 0.0788 0.0668
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0127 0.024 0.0347
Trypanosoma brucei UDP-galactose 4-epimerase 0.0105 0.0166 0.0064
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0729 0.2285 1
Chlamydia trachomatis DNA gyrase subunit B 0.1969 0.6492 0.6446
Treponema pallidum DNA topoisomerase I (topA) 0.0215 0.0538 0.0414
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0288 0.0788 0.2068
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0515 0.1556 0.2519
Trypanosoma cruzi DNA topoisomerase III, putative 0.0215 0.0538 0.0722
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0101 0.0152 0.0104
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0266 0.0712 0.1047
Loa Loa (eye worm) endoplasmin 0.0094 0.0129 0.0565
Plasmodium falciparum DNA topoisomerase 3, putative 0.0215 0.0538 0.0414
Schistosoma mansoni heat shock protein 0.0094 0.0129 0.0565
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0288 0.0788 0.0668

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate ChEMBL. 18650089
IC50 (binding) Inhibition of human liver fructose-1,6-bisphosphatase ChEMBL. 18650089

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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