Detailed information for compound 251829

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 345.438 | Formula: C13H19N3O4S2
  • H donors: 3 H acceptors: 4 LogP: 1.84 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC(C(=O)O)/N=C(/Nc1ccc(cc1)S(=O)(=O)N)\S)C
  • InChi: 1S/C13H19N3O4S2/c1-8(2)7-11(12(17)18)16-13(21)15-9-3-5-10(6-4-9)22(14,19)20/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,14,19,20)(H2,15,16,21)
  • InChiKey: FCIOTDXBRZKMDG-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
Bos taurus Carbonic anhydrase IV Starlite/ChEMBL References
Homo sapiens carbonic anhydrase II 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
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
Leishmania mexicana 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
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 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
Leishmania donovani 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
Brugia malayi Putative carbonic anhydrase 5 precursor 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
Echinococcus granulosus carbonic anhydrase II 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 Eukaryotic-type carbonic anhydrase family protein 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
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 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
Leishmania infantum 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
Trypanosoma congolense 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
Leishmania braziliensis carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 277 aa 25.6 %
Brugia malayi Carbonic anhydrase like protein 2 precursor Carbonic anhydrase IV   312 aa 268 aa 24.6 %
Trypanosoma cruzi carbonic anhydrase-like protein, putative Carbonic anhydrase IV   312 aa 264 aa 25.4 %
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase II 260 aa 259 aa 32.0 %
Leishmania mexicana carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 287 aa 26.8 %
Loa Loa (eye worm) hypothetical protein Carbonic anhydrase IV   312 aa 268 aa 25.4 %
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase IV   312 aa 322 aa 28.3 %
Schistosoma mansoni carbonic anhydrase-related Carbonic anhydrase IV   312 aa 264 aa 24.2 %
Echinococcus multilocularis carbonic anhydrase Carbonic anhydrase IV   312 aa 259 aa 30.1 %
Trypanosoma brucei carbonic anhydrase-like protein carbonic anhydrase I 261 aa 281 aa 25.3 %
Schistosoma mansoni carbonic anhydrase-related Carbonic anhydrase IV   312 aa 265 aa 26.0 %
Echinococcus granulosus carbonic anhydrase Carbonic anhydrase IV   312 aa 304 aa 29.6 %
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase IV   312 aa 253 aa 26.9 %
Leishmania infantum carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 277 aa 26.7 %
Onchocerca volvulus Carbonic anhydrase IV   312 aa 252 aa 23.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.083 0.3364
Echinococcus granulosus caspase 3 0.0076 0.0543 0.1924
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0064 0.0403 0.0006
Trypanosoma brucei DNA topoisomerase II beta, putative 0.006 0.0354 0.0357
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0101 0.083 0.3364
Loa Loa (eye worm) hypothetical protein 0.0101 0.083 0.3855
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0397 0.1191
Schistosoma mansoni caspase-7 (C14 family) 0.0122 0.1081 0.4623
Schistosoma mansoni caspase-3 (C14 family) 0.0122 0.1081 0.4623
Plasmodium vivax DNA topoisomerase II, putative 0.0066 0.0432 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0101 0.083 0.3364
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0888 1 1
Schistosoma mansoni caspase-7 (C14 family) 0.0089 0.0698 0.2699
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0064 0.0403 0.0006
Echinococcus granulosus carbonic anhydrase II 0.0214 0.2154 1
Echinococcus multilocularis caspase 0.0122 0.1081 0.4623
Onchocerca volvulus Cell death protein 3 homolog 0.0089 0.0698 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0122 0.1081 0.4623
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0066 0.0432 0.1368
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0066 0.0432 0.1368
Brugia malayi Probable DNA topoisomerase II 0.0066 0.0432 0.1368
Trichomonas vaginalis DNA topoisomerase II, putative 0.0066 0.0432 1
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0046 0.0196 0.0185
Toxoplasma gondii hypothetical protein 0.0101 0.083 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0064 0.0403 0.1222
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.2154 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.006 0.0354 0.0357
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.2154 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0066 0.0432 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.083 0.3855
Trypanosoma cruzi DNA topoisomerase II, putative 0.006 0.0354 0.0806
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0052 0.0267 0.036
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.2154 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0048 0.0219 0.1113
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0046 0.0196 0.0185
Leishmania major carbonic anhydrase-like protein 0.0214 0.2154 1
Echinococcus multilocularis carbonic anhydrase 0.0101 0.083 0.3364
Echinococcus multilocularis caspase 8 0.0046 0.0196 0.0185
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0397 0.1191
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0064 0.0403 0.1222
Echinococcus granulosus carbonic anhydrase 0.0101 0.083 0.3364
Echinococcus granulosus caspase 8 0.0046 0.0196 0.0185
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0397 0.1191
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0066 0.0432 0.1368
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0064 0.0403 0.0006
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0101 0.083 0.3855
Plasmodium falciparum carbonic anhydrase 0.0101 0.083 1
Leishmania major DNA topoisomerase ii 0.006 0.0354 0.0806
Mycobacterium ulcerans lipoprotein LpqF 0.0426 0.4622 0.44
Echinococcus granulosus carbonic anhydrase 0.0101 0.083 0.3364
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.083 0.3364
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0052 0.0267 0.036
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0397 0.1191
Echinococcus multilocularis carbonic anhydrase 0.0101 0.083 0.3364
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0064 0.0403 0.1057
Toxoplasma gondii DNA topoisomerase 2, putative 0.0066 0.0432 0.3719
Echinococcus multilocularis carbonic anhydrase 0.0101 0.083 0.3364
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.0309 0.1435
Loa Loa (eye worm) hypothetical protein 0.0043 0.0159 0.0739
Schistosoma mansoni hypothetical protein 0.0101 0.083 0.3364
Schistosoma mansoni DNA topoisomerase II 0.0066 0.0432 0.1368
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.083 0.3364
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0048 0.0219 0.1113
Schistosoma mansoni carbonic anhydrase 0.0101 0.083 0.3364
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0426 0.4622 0.44
Trypanosoma brucei DNA topoisomerase ii 0.0052 0.0267 0.0159
Loa Loa (eye worm) carbonic anhydrase 3 0.0214 0.2154 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.083 0.3855
Loa Loa (eye worm) hypothetical protein 0.0089 0.0698 0.3239
Chlamydia trachomatis DNA gyrase subunit B 0.0036 0.0078 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0214 0.2154 1
Echinococcus multilocularis carbonic anhydrase II 0.0214 0.2154 1
Giardia lamblia DNA topoisomerase II 0.0064 0.0398 0.5
Loa Loa (eye worm) TOPoisomerase family member 0.0066 0.0432 0.2006
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.2154 1
Trypanosoma brucei beta lactamase 0.0426 0.4622 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0066 0.0432 0.1368
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0426 0.4622 0.5
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0064 0.0403 0.1222
Plasmodium falciparum DNA topoisomerase 2 0.0066 0.0432 0.3719
Echinococcus granulosus caspase 2 0.0089 0.0698 0.2699
Echinococcus granulosus carbonic anhydrase 0.0101 0.083 0.3364
Trypanosoma cruzi DNA topoisomerase II, putative 0.006 0.0354 0.0806
Loa Loa (eye worm) hypothetical protein 0.0046 0.0196 0.0911
Echinococcus multilocularis caspase 3 0.0076 0.0543 0.1924
Echinococcus multilocularis caspase 2 0.0089 0.0698 0.2699
Trypanosoma brucei carbonic anhydrase-like protein 0.0214 0.2154 0.4423
Loa Loa (eye worm) hypothetical protein 0.0045 0.0177 0.0823
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.083 0.3364
Loa Loa (eye worm) hypothetical protein 0.0045 0.0177 0.0823
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0214 0.2154 1
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0397 0.3164
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0122 0.1081 0.4623
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0048 0.0219 0.1113
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.083 0.3364
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0214 0.2154 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.0397 0.1025
Brugia malayi Cell death protein 3 precursor 0.0089 0.0698 0.2699
Leishmania major mitochondrial DNA topoisomerase II 0.0052 0.0267 0.036
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0064 0.0403 0.1222
Echinococcus granulosus caspase 0.0122 0.1081 0.4623
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.083 0.3364

Activities

Activity type Activity value Assay description Source Reference
Delta IOP (functional) = 5.2 mmHg Tested in vivo for lowering IOP (Intraocular Pressure)in Normotensive Rabbits at pH 7.0 after treatment with 50 uL ,activity at 30 minutes ChEMBL. 11123998
Delta IOP (functional) = 6 mmHg Tested in vivo for lowering IOP (Intraocular Pressure)in Normotensive Rabbits at pH 7.0 after treatment with 50 uL ,activity at 90 minutes ChEMBL. 11123998
Delta IOP (functional) = 6.3 mmHg Tested in vivo for lowering IOP (Intraocular Pressure)in Normotensive Rabbits at pH 7.0 after treatment with 50 uL ,activity at 60 minutes ChEMBL. 11123998
Ki (binding) = 8.3 Inhibition of carbonic anhydrase II (unknown origin) ChEMBL. No reference
Ki (binding) = 5 nM Inhibitory activity against human recombinant carbonic anhydrase II ChEMBL. 11123998
Ki (binding) = 5 nM Inhibitory activity against human recombinant carbonic anhydrase II ChEMBL. 11123998
Ki (binding) = 12 nM Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes ChEMBL. 11123998
Ki (binding) = 12 nM Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes ChEMBL. 11123998
Ki (binding) = 21 nM Inhibitory activity against human recombinant carbonic anhydrase I ChEMBL. 11123998
Ki (binding) = 21 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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