Detailed information for compound 435836

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 421.474 | Formula: C17H23N7O4S
  • H donors: 2 H acceptors: 5 LogP: 0.58 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NS(=O)(=O)c1ccc(cc1)Nc1nc(nc(n1)N1CCOCC1)N1CCOCC1
  • InChi: 1S/C17H23N7O4S/c18-29(25,26)14-3-1-13(2-4-14)19-15-20-16(23-5-9-27-10-6-23)22-17(21-15)24-7-11-28-12-8-24/h1-4H,5-12H2,(H2,18,25,26)(H,19,20,21,22)
  • InChiKey: FIAWYVPXQKODAE-UHFFFAOYSA-N  


Substructure search Similarity search

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 carbonic anhydrase XII Starlite/ChEMBL References
Homo sapiens carbonic anhydrase I Starlite/ChEMBL References
Homo sapiens carbonic anhydrase IX Starlite/ChEMBL References
Homo sapiens carbonic anhydrase II Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus multilocularis carbonic anhydrase II Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania major carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania infantum carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma congolense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma cruzi carbonic anhydrase-like protein, putative Get druggable targets OG5_127628 All targets in OG5_127628
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma brucei gambiense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania mexicana carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma congolense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania braziliensis carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus granulosus carbonic anhydrase II Get druggable targets OG5_127628 All targets in OG5_127628
Brugia malayi Eukaryotic-type carbonic anhydrase family protein Get druggable targets OG5_127628 All targets in OG5_127628
Loa Loa (eye worm) carbonic anhydrase 3 Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma cruzi carbonic anhydrase-like protein, putative Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania donovani carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Get druggable targets OG5_127628 All targets in OG5_127628
Brugia malayi Putative carbonic anhydrase 5 precursor Get druggable targets OG5_127628 All targets in OG5_127628
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei carbonic anhydrase-like protein carbonic anhydrase I 261 aa 281 aa 25.3 %
Trypanosoma cruzi carbonic anhydrase-like protein, putative carbonic anhydrase XII 354 aa 295 aa 23.1 %
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase II 260 aa 259 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi trypanothione reductase, putative 0.0094 0.3512 0.3046
Plasmodium falciparum carbonic anhydrase 0.0134 0.5219 1
Onchocerca volvulus 0.0054 0.1842 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0134 0.5219 0.5219
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0248 1 1
Plasmodium falciparum thioredoxin reductase 0.0032 0.0937 0.1795
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0032 0.0937 0.0286
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0032 0.0937 0.0286
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0032 0.0937 0.0937
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0032 0.0937 0.0286
Loa Loa (eye worm) thioredoxin reductase 0.0094 0.3512 0.3512
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0024 0.0574 0.0574
Schistosoma mansoni sodium/chloride dependent transporter 0.0054 0.1842 0.1842
Trypanosoma brucei trypanothione reductase 0.0094 0.3512 0.3046
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0032 0.0937 0.5
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0032 0.0937 0.1795
Toxoplasma gondii NADPH-glutathione reductase 0.0032 0.0937 0.1795
Schistosoma mansoni hypothetical protein 0.0018 0.032 0.032
Echinococcus multilocularis carbonic anhydrase 0.0134 0.5219 0.5219
Loa Loa (eye worm) norepinephrine transporter 0.0054 0.1842 0.1842
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0032 0.0937 0.0937
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.002 0.0424 0.0424
Loa Loa (eye worm) solute carrier family 6 member 4 0.0054 0.1842 0.1842
Toxoplasma gondii hypothetical protein 0.0023 0.0537 0.103
Plasmodium falciparum glutathione reductase 0.0032 0.0937 0.1795
Echinococcus granulosus carbonic anhydrase 0.0134 0.5219 0.5219
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0248 1 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0054 0.1842 1
Leishmania major trypanothione reductase 0.0094 0.3512 0.3512
Brugia malayi latrophilin 2 splice variant baaae 0.0018 0.032 0.032
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0067 0.2386 0.6795
Brugia malayi Calcitonin receptor-like protein seb-1 0.0026 0.0666 0.0666
Entamoeba histolytica hypothetical protein 0.002 0.0424 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0248 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0134 0.5219 0.5219
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0032 0.0937 0.2668
Loa Loa (eye worm) hypothetical protein 0.0023 0.0537 0.0537
Entamoeba histolytica hypothetical protein 0.002 0.0424 1
Schistosoma mansoni carbonic anhydrase 0.0134 0.5219 0.5219
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0032 0.0937 0.2668
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0075 0.2725 0.2725
Entamoeba histolytica hypothetical protein 0.002 0.0424 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0032 0.0937 0.5
Loa Loa (eye worm) hypothetical protein 0.0075 0.2725 0.2725
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0032 0.0937 0.0937
Plasmodium falciparum glutathione reductase 0.0094 0.3512 0.6729
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0032 0.0937 0.0937
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0032 0.0937 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1842 0.1842
Loa Loa (eye worm) hypothetical protein 0.0054 0.1842 0.1842
Loa Loa (eye worm) calcium channel 0.0075 0.2725 0.2725
Loa Loa (eye worm) hypothetical protein 0.0026 0.0666 0.0666
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0032 0.0937 0.0937
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0075 0.2725 0.2725
Echinococcus granulosus serotonin transporter 0.0054 0.1842 0.1842
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0032 0.0937 0.0286
Schistosoma mansoni voltage-gated cation channel 0.0075 0.2725 0.2725
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0032 0.0937 0.0286
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0054 0.1842 0.1842
Toxoplasma gondii hypothetical protein 0.0134 0.5219 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0067 0.2386 0.6795
Mycobacterium tuberculosis Probable reductase 0.0067 0.2386 0.6795
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0026 0.0666 0.0666
Toxoplasma gondii thioredoxin reductase 0.0094 0.3512 0.6729
Echinococcus granulosus carbonic anhydrase 0.0134 0.5219 0.5219
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0094 0.3512 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0032 0.0937 0.1795
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0026 0.0666 0.0666
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0075 0.2725 0.2725
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0248 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.5219 0.5219
Schistosoma mansoni hypothetical protein 0.002 0.0424 0.0424
Loa Loa (eye worm) hypothetical protein 0.0018 0.032 0.032
Echinococcus granulosus voltage dependent calcium channel 0.0026 0.067 0.067
Plasmodium vivax glutathione reductase, putative 0.0094 0.3512 1
Trichomonas vaginalis glutathione reductase, putative 0.0032 0.0937 1
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0032 0.0937 0.2668
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0075 0.2725 0.2725
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0032 0.0937 0.0286
Loa Loa (eye worm) glutathione reductase 0.0094 0.3512 0.3512
Schistosoma mansoni hypothetical protein 0.0134 0.5219 0.5219
Plasmodium falciparum thioredoxin reductase 0.0094 0.3512 0.6729
Leishmania major carbonic anhydrase-like protein 0.0248 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0134 0.5219 0.5219
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0067 0.2386 0.6795
Echinococcus granulosus carbonic anhydrase 0.0134 0.5219 0.5219
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0032 0.0937 0.0937
Loa Loa (eye worm) serotonin transporter b 0.0054 0.1842 0.1842
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0032 0.0937 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0032 0.0937 0.0286
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0075 0.2725 0.2725
Echinococcus granulosus carbonic anhydrase II 0.0248 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0134 0.5219 0.5219
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0075 0.2725 0.2725
Echinococcus granulosus thioredoxin glutathione reductase 0.0094 0.3512 0.3512
Trichomonas vaginalis mercuric reductase, putative 0.0032 0.0937 1
Echinococcus granulosus voltage dependent calcium channel 0.0075 0.2725 0.2725
Echinococcus multilocularis voltage dependent calcium channel 0.0075 0.2725 0.2725
Loa Loa (eye worm) hypothetical protein 0.0023 0.0537 0.0537
Loa Loa (eye worm) hypothetical protein 0.0026 0.067 0.067
Echinococcus multilocularis voltage dependent calcium channel 0.0075 0.2725 0.2725
Mycobacterium tuberculosis Probable oxidoreductase 0.0091 0.3389 0.9651
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0032 0.0937 0.0286
Echinococcus multilocularis carbonic anhydrase 0.0134 0.5219 0.5219
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0248 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0134 0.5219 0.5219
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0032 0.0937 0.0937
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0248 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0134 0.5219 0.5219
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0032 0.0937 0.0286
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0032 0.0937 0.0937
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0032 0.0937 0.0286
Echinococcus multilocularis carbonic anhydrase 0.0134 0.5219 0.5219
Echinococcus multilocularis thioredoxin glutathione reductase 0.0094 0.3512 0.3512
Plasmodium vivax thioredoxin reductase, putative 0.0094 0.3512 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0032 0.0937 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0091 0.3389 0.9651
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0067 0.2386 0.6795
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0032 0.0937 0.0286
Loa Loa (eye worm) hypothetical protein 0.0054 0.1842 0.1842
Schistosoma mansoni transcription factor LCR-F1 0.002 0.0424 0.0424
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0032 0.0937 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0.5219 0.5219
Schistosoma mansoni carbonic anhydrase-related 0.0134 0.5219 0.5219
Echinococcus multilocularis serotonin transporter 0.0054 0.1842 0.1842
Loa Loa (eye worm) voltage-dependent calcium channel 0.0026 0.067 0.067
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0134 0.5219 0.5219
Mycobacterium tuberculosis Probable dehydrogenase 0.0067 0.2386 0.6795
Loa Loa (eye worm) carbonic anhydrase 3 0.0248 1 1
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0075 0.2725 0.2725
Brugia malayi Thioredoxin reductase 0.0094 0.3512 0.3512
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0134 0.5219 0.5219
Entamoeba histolytica hypothetical protein 0.002 0.0424 1
Echinococcus multilocularis carbonic anhydrase II 0.0248 1 1
Brugia malayi hypothetical protein 0.002 0.0424 0.0424
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0032 0.0937 0.0286
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0075 0.2725 0.2725
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0032 0.0937 0.1795
Trypanosoma brucei carbonic anhydrase-like protein 0.0248 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0054 0.1842 0.1842
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0075 0.2725 0.2725
Toxoplasma gondii transporter, cation channel family protein 0.0026 0.067 0.1284
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0091 0.3389 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.002 0.0424 0.0424
Loa Loa (eye worm) hypothetical protein 0.0134 0.5219 0.5219
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0032 0.0937 0.0286
Brugia malayi glutathione reductase 0.0094 0.3512 0.3512
Giardia lamblia NADH oxidase lateral transfer candidate 0.0032 0.0937 0.5
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0075 0.2725 0.2725
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0024 0.0574 0.0574
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0091 0.3389 0.9651

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Growth inhibition of human HT29 cells at 10 uM after 72 hrs by SRB assay ChEMBL. 17157510
Activity (functional) 0 Growth inhibition of human HCT116 cells at 10 uM after 72 hrs by SRB assay ChEMBL. 17157510
Ki (binding) = 12.5 nM Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay ChEMBL. 24507918
Ki (binding) = 33.9 nM Inhibition of human transmembrane carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay ChEMBL. 24507918
Ki (binding) = 34.1 nM Inhibition of human transmembrane carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay ChEMBL. 24507918
Ki (binding) = 583 nM Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay ChEMBL. 24507918

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

2 literature references were collected for this gene.

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