Detailed information for compound 211891

Basic information

Technical information
  • TDR Targets ID: 211891
  • Name: 3-[(2-aminoacetyl)amino]-N-(5-sulfamoyl-1,3,4 -thiadiazol-2-yl)propanamide
  • MW: 308.338 | Formula: C7H12N6O4S2
  • H donors: 4 H acceptors: 6 LogP: -2.89 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCC(=O)NCCC(=O)Nc1nnc(s1)S(=O)(=O)N
  • InChi: 1S/C7H12N6O4S2/c8-3-5(15)10-2-1-4(14)11-6-12-13-7(18-6)19(9,16)17/h1-3,8H2,(H,10,15)(H2,9,16,17)(H,11,12,14)
  • InChiKey: ZRXRKAYJXHMMIU-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[(2-amino-1-oxoethyl)amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
  • 3-(2-azanylethanoylamino)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
  • 2-amino-N-[3-keto-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]acetamide
  • 3-(2-aminoethanoylamino)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Carbonic anhydrase IV Starlite/ChEMBL References
Homo sapiens carbonic anhydrase I 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
Leishmania donovani 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 brucei 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
Loa Loa (eye worm) carbonic anhydrase 3 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 cruzi carbonic anhydrase-like protein, putative 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
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 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 Putative carbonic anhydrase 5 precursor 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
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], 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 cruzi carbonic anhydrase-like protein, putative 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 brucei gambiense 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
Echinococcus granulosus carbonic anhydrase Carbonic anhydrase IV   312 aa 304 aa 29.6 %
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 %
Brugia malayi Carbonic anhydrase like protein 2 precursor Carbonic anhydrase IV   312 aa 268 aa 24.6 %
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase IV   312 aa 322 aa 28.3 %
Leishmania braziliensis carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 277 aa 25.6 %
Leishmania mexicana carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 287 aa 26.8 %
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 %
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase II 260 aa 259 aa 32.0 %
Trypanosoma brucei carbonic anhydrase-like protein carbonic anhydrase I 261 aa 281 aa 25.3 %
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase IV   312 aa 253 aa 26.9 %
Trypanosoma cruzi carbonic anhydrase-like protein, putative Carbonic anhydrase IV   312 aa 264 aa 25.4 %
Echinococcus multilocularis carbonic anhydrase Carbonic anhydrase IV   312 aa 259 aa 30.1 %
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
Mycobacterium ulcerans hypothetical protein 0.0149 0.4706 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 1 1
Echinococcus multilocularis muscleblind protein 1 0.0162 0.5796 0.5796
Echinococcus multilocularis carbonic anhydrase 0.0101 0.0833 0.0833
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 1 0.5
Echinococcus granulosus carbonic anhydrase II 0.0214 1 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.0833 0.0833
Leishmania major carbonic anhydrase-like protein 0.0214 1 0.5
Plasmodium falciparum carbonic anhydrase 0.0101 0.0833 0.5
Schistosoma mansoni hypothetical protein 0.0169 0.6343 0.6343
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0149 0.4706 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.0833 0.0833
Loa Loa (eye worm) hypothetical protein 0.0162 0.5796 0.5796
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0149 0.4706 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0214 1 1
Echinococcus granulosus carbonic anhydrase 0.0101 0.0833 0.0833
Toxoplasma gondii hypothetical protein 0.0101 0.0833 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.0214 1 1
Schistosoma mansoni hypothetical protein 0.0169 0.6343 0.6343
Echinococcus granulosus geminin 0.0169 0.6343 0.6343
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0101 0.0833 0.0833
Mycobacterium tuberculosis Probable aminotransferase 0.0149 0.4706 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0149 0.4706 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.0214 1 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.0833 0.0833
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0149 0.4706 0.5
Echinococcus multilocularis geminin 0.0169 0.6343 0.6343
Echinococcus multilocularis carbonic anhydrase II 0.0214 1 1
Echinococcus multilocularis muscleblind protein 0.0162 0.5796 0.5796
Echinococcus multilocularis carbonic anhydrase 0.0101 0.0833 0.0833
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0101 0.0833 0.0833
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.0833 0.0833
Loa Loa (eye worm) hypothetical protein 0.0162 0.5796 0.5796
Echinococcus granulosus carbonic anhydrase 0.0101 0.0833 0.0833
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.0833 0.0833
Echinococcus multilocularis carbonic anhydrase 0.0101 0.0833 0.0833
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.0833 0.0833
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 1 0.5
Schistosoma mansoni hypothetical protein 0.0101 0.0833 0.0833
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.0833 0.0833
Brugia malayi Muscleblind-like protein 0.0162 0.5796 0.5796
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.0833 0.0833
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0101 0.0833 0.0833
Loa Loa (eye worm) hypothetical protein 0.0101 0.0833 0.0833
Schistosoma mansoni carbonic anhydrase 0.0101 0.0833 0.0833
Echinococcus granulosus carbonic anhydrase 0.0101 0.0833 0.0833
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0214 1 1
Echinococcus granulosus muscleblind protein 0.0162 0.5796 0.5796

Activities

Activity type Activity value Assay description Source Reference
Change in IOP (functional) = 0 mmHg The compound was evaluated for fall in intraocular pressure (IOP) of Normotensive rabbits after treatment with one drop (50 microL) of a 2% solution of the compound at 0 min (pH 5.5) ChEMBL. 10479300
Change in IOP (functional) = 5 mmHg The compound was evaluated for fall in intraocular pressure (IOP) of Normotensive rabbits after treatment with one drop (50 microL) of a 2% solution of the compound at 30 min (pH 5.5) ChEMBL. 10479300
Change in IOP (functional) = 8.4 mmHg The compound was evaluated for fall in intraocular pressure (IOP) of Normotensive rabbits after treatment with one drop (50 microL) of a 2% solution of the compound at 90 min (pH 5.5) ChEMBL. 10479300
Change in IOP (functional) = 9.3 mmHg The compound was evaluated for fall in intraocular pressure (IOP) of Normotensive rabbits after treatment with one drop (50 microL) of a 2% solution of the compound at 60 min (pH 5.5) ChEMBL. 10479300
Ki (binding) = 4 nM Inhibitory activity against human recombinant carbonic anhydrase II (CA2) ChEMBL. 10479300
Ki (binding) = 4 nM Inhibitory activity against human recombinant carbonic anhydrase II (CA2) ChEMBL. 10479300
Ki (binding) = 10 nM Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes ChEMBL. 10479300
Ki (binding) = 10 nM Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes ChEMBL. 10479300
Ki (binding) = 21 nM Inhibitory activity against human recombinant carbonic anhydrase I (CA1) ChEMBL. 10479300
Ki (binding) = 21 nM Inhibitory activity against human recombinant carbonic anhydrase I (CA1) ChEMBL. 10479300

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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