Detailed information for compound 251281

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.476 | Formula: C12H17N3O4S3
  • H donors: 3 H acceptors: 4 LogP: 1.16 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCCC(C(=O)O)/N=C(/Nc1ccc(cc1)S(=O)(=O)N)\S
  • InChi: 1S/C12H17N3O4S3/c1-21-7-6-10(11(16)17)15-12(20)14-8-2-4-9(5-3-8)22(13,18)19/h2-5,10H,6-7H2,1H3,(H,16,17)(H2,13,18,19)(H2,14,15,20)
  • InChiKey: RYZHAZRYCADWGS-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 II Starlite/ChEMBL References
Bos taurus Carbonic anhydrase IV Starlite/ChEMBL References
Homo sapiens carbonic anhydrase I Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 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
Trypanosoma congolense carbonic anhydrase-like protein 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
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
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 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
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], 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
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
Leishmania braziliensis carbonic anhydrase-like protein 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
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
Trypanosoma cruzi carbonic anhydrase-like protein, putative 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
Leishmania infantum carbonic anhydrase-like protein 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
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase II 260 aa 259 aa 32.0 %
Leishmania braziliensis carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 277 aa 25.6 %
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase IV   312 aa 322 aa 28.3 %
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase IV   312 aa 253 aa 26.9 %
Leishmania mexicana carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 287 aa 26.8 %
Trypanosoma brucei carbonic anhydrase-like protein carbonic anhydrase I 261 aa 281 aa 25.3 %
Onchocerca volvulus Carbonic anhydrase IV   312 aa 252 aa 23.4 %
Echinococcus multilocularis carbonic anhydrase Carbonic anhydrase IV   312 aa 259 aa 30.1 %
Schistosoma mansoni carbonic anhydrase-related Carbonic anhydrase IV   312 aa 265 aa 26.0 %
Schistosoma mansoni carbonic anhydrase-related Carbonic anhydrase IV   312 aa 264 aa 24.2 %
Leishmania infantum carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 277 aa 26.7 %
Loa Loa (eye worm) hypothetical protein Carbonic anhydrase IV   312 aa 268 aa 25.4 %
Trypanosoma cruzi carbonic anhydrase-like protein, putative Carbonic anhydrase IV   312 aa 264 aa 25.4 %
Echinococcus granulosus carbonic anhydrase Carbonic anhydrase IV   312 aa 304 aa 29.6 %
Brugia malayi Carbonic anhydrase like protein 2 precursor Carbonic anhydrase IV   312 aa 268 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0085 0.1413 0.3443
Echinococcus granulosus carbonic anhydrase II 0.0214 0.4103 0.3993
Brugia malayi hypothetical protein 0.0085 0.1413 0.3443
Loa Loa (eye worm) hypothetical protein 0.0026 0.0176 0.0429
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.1739 0.4239
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.037 0.7338 1
Brugia malayi Cytochrome P450 family protein 0.0028 0.0231 0.0563
Onchocerca volvulus 0.0085 0.1413 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0214 0.4103 1
Echinococcus multilocularis neuropeptide s receptor 0.0498 1 1
Schistosoma mansoni carbonic anhydrase 0.0101 0.1739 0.3981
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.4103 1
Mycobacterium leprae HOLO-[ACYL-CARRIER PROTEIN] SYNTHASE ACPS (HOLO-ACP SYNTHASE) (CoA:APO-[ACP]PANTETHEINEPHOSPHOTRANSFERASE) (CoA:APO-[ACYL-CARRIE 0.0297 0.5819 1
Echinococcus granulosus aryl hydrocarbon receptor 0.0085 0.1419 0.126
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.006 0.0888 0.2164
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.037 0.7338 1
Brugia malayi hypothetical protein 0.0059 0.0882 0.215
Loa Loa (eye worm) hypothetical protein 0.0101 0.1739 0.4239
Trichomonas vaginalis soluble guanylate cyclase gcy, putative 0.0026 0.0176 0.5
Loa Loa (eye worm) hypothetical protein 0.0059 0.0882 0.215
Trichomonas vaginalis adenylate cyclase, putative 0.0026 0.0176 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.0214 0.4103 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0073 0.1164 0.2516
Echinococcus granulosus carbonic anhydrase 0.0101 0.1739 0.1586
Brugia malayi PAS domain containing protein 0.0026 0.0176 0.0429
Onchocerca volvulus 0.0073 0.1164 0.5264
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.4103 1
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0026 0.0176 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.4103 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0231 0.0563
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0026 0.0176 0.0429
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.1739 0.4239
Entamoeba histolytica hypothetical protein 0.0073 0.1164 0.5
Schistosoma mansoni aryl hydrocarbon receptor 0.0026 0.0182 0.0015
Loa Loa (eye worm) hypothetical protein 0.0059 0.0882 0.215
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.4103 1
Brugia malayi hypothetical protein 0.006 0.0888 0.2164
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0026 0.0176 0.0429
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0176 0.5
Leishmania major phosphopantetheinyl transferase-like protein 0.0073 0.1164 0.2838
Echinococcus granulosus neuropeptide receptor A26 0.0498 1 1
Brugia malayi aryl hydrocarbon receptor nuclear translocator protein, putative 0.006 0.0888 0.2164
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0073 0.1164 0.1587
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.037 0.7338 0.5
Echinococcus multilocularis L aminoadipate semialdehyde 0.0073 0.1164 0.1
Trichomonas vaginalis adenylate cyclase, type VII, putative 0.0026 0.0176 0.5
Echinococcus multilocularis carbonic anhydrase 0.0101 0.1739 0.1586
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0026 0.0176 0.0429
Leishmania major protein kinase, putative 0.0026 0.0176 0.0429
Leishmania major carbonic anhydrase-like protein 0.0214 0.4103 1
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.006 0.0888 0.2164
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0073 0.1164 0.2838
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0101 0.1739 0.4239
Echinococcus multilocularis carbonic anhydrase 0.0101 0.1739 0.1586
Echinococcus granulosus carbonic anhydrase 0.0101 0.1739 0.1586
Loa Loa (eye worm) carbonic anhydrase 3 0.0214 0.4103 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0882 0.215
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0101 0.1739 0.4239
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0176 0.5
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0026 0.0176 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0026 0.0176 0.0429
Trichomonas vaginalis guanylate cyclase, putative 0.0026 0.0176 0.5
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0085 0.1419 0.3458
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0101 0.1739 0.4239
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0026 0.0176 0.5
Schistosoma mansoni hypothetical protein 0.0101 0.1739 0.3981
Echinococcus multilocularis neuropeptide receptor A26 0.0498 1 1
Echinococcus multilocularis carbonic anhydrase II 0.0214 0.4103 0.3993
Treponema pallidum 4'-phosphopantetheinyl transferase 0.037 0.7338 0.5
Mycobacterium leprae conserved hypothetical protein 0.0073 0.1164 0.1751
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.1739 0.4239
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.1739 0.3981
Loa Loa (eye worm) hypothetical protein 0.0059 0.0882 0.215
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.1739 0.3981
Echinococcus multilocularis carbonic anhydrase 0.0101 0.1739 0.1586
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.037 0.7338 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0214 0.4103 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.1739 0.4239
Loa Loa (eye worm) hypothetical protein 0.0073 0.1164 0.2838
Echinococcus multilocularis aryl hydrocarbon receptor 0.0085 0.1419 0.126
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0026 0.0176 0.0429
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0214 0.4103 1
Trichomonas vaginalis guanylate cyclase, putative 0.0026 0.0176 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.1739 0.3981
Trypanosoma brucei hypothetical protein, conserved 0.0073 0.1164 0.2838
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.037 0.7338 0.5
Leishmania major protein kinase, putative 0.0026 0.0176 0.0429
Echinococcus granulosus carbonic anhydrase 0.0101 0.1739 0.1586
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0059 0.0882 0.215
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0026 0.0176 0.0429
Schistosoma mansoni aryl hydrocarbon receptor nuclear translocator homolog (darnt) 0.006 0.0888 0.1813
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0026 0.0176 0.0429
Loa Loa (eye worm) hypothetical protein 0.0101 0.1739 0.4239
Echinococcus granulosus L aminoadipate semialdehyde 0.0073 0.1164 0.1
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0176 0.5
Toxoplasma gondii hypothetical protein 0.0101 0.1739 1
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.037 0.7338 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 8.4 Inhibition of carbonic anhydrase II (unknown origin) ChEMBL. No reference
Ki (binding) = 4 nM Inhibitory activity against human recombinant carbonic anhydrase II ChEMBL. 11123998
Ki (binding) = 4 nM Inhibitory activity against human recombinant carbonic anhydrase II ChEMBL. 11123998
Ki (binding) = 13 nM Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes ChEMBL. 11123998
Ki (binding) = 13 nM Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes ChEMBL. 11123998
Ki (binding) = 27 nM Inhibitory activity against human recombinant carbonic anhydrase I ChEMBL. 11123998
Ki (binding) = 27 nM Inhibitory activity against human recombinant carbonic anhydrase I ChEMBL. 11123998

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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