Detailed information for compound 76638

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 288.277 | Formula: C10H12N2O6S
  • H donors: 4 H acceptors: 6 LogP: -1.29 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)S(=O)(=O)N
  • InChi: 1S/C10H12N2O6S/c11-19(17,18)7-3-1-6(2-4-7)9(14)12-8(5-13)10(15)16/h1-4,8,13H,5H2,(H,12,14)(H,15,16)(H2,11,17,18)/t8-/m0/s1
  • InChiKey: VIELMLHCIMBZBG-QMMMGPOBSA-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 I Starlite/ChEMBL References
Bos taurus Carbonic anhydrase IV 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 major carbonic anhydrase-like protein 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
Echinococcus multilocularis carbonic anhydrase 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
Leishmania donovani 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
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
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
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
Brugia malayi Putative carbonic anhydrase 5 precursor 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
Trypanosoma congolense carbonic anhydrase-like protein 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
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 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 IV   312 aa 268 aa 24.6 %
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 %
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 %
Trypanosoma cruzi carbonic anhydrase-like protein, putative Carbonic anhydrase IV   312 aa 264 aa 25.4 %
Loa Loa (eye worm) hypothetical protein Carbonic anhydrase IV   312 aa 268 aa 25.4 %
Echinococcus granulosus carbonic anhydrase Carbonic anhydrase IV   312 aa 304 aa 29.6 %
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 japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase IV   312 aa 253 aa 26.9 %
Onchocerca volvulus Carbonic anhydrase IV   312 aa 252 aa 23.4 %
Schistosoma mansoni carbonic anhydrase-related Carbonic anhydrase IV   312 aa 264 aa 24.2 %
Schistosoma mansoni carbonic anhydrase-related Carbonic anhydrase IV   312 aa 265 aa 26.0 %
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
Loa Loa (eye worm) hypothetical protein 0.0056 0.0437 0.0437
Echinococcus multilocularis AMP deaminase 2 0.0294 0.3125 0.3125
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0056 0.0437 0.0437
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0101 0.0941 0.0941
Trypanosoma cruzi AMP deaminase, putative 0.0294 0.3125 0.5352
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0903 1 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0056 0.0437 0.0437
Schistosoma mansoni adenosine deaminase 0.0903 1 1
Loa Loa (eye worm) hypothetical protein 0.033 0.3532 0.3532
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0063 0.0063
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.0941 0.0941
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.0294 0.3125 0.3082
Loa Loa (eye worm) solute carrier family 6 member 4 0.033 0.3532 0.3532
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.2224 0.2224
Echinococcus granulosus sodium and chloride dependent glycine 0.0056 0.0437 0.0437
Loa Loa (eye worm) hypothetical protein 0.0023 0.0063 0.0063
Loa Loa (eye worm) hypothetical protein 0.0186 0.1902 0.1902
Loa Loa (eye worm) hypothetical protein 0.0056 0.0437 0.0437
Echinococcus granulosus carbonic anhydrase II 0.0214 0.2224 0.2224
Loa Loa (eye worm) hypothetical protein 0.0056 0.0437 0.0437
Loa Loa (eye worm) hypothetical protein 0.0903 1 1
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.0294 0.3125 0.3082
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0214 0.2224 0.2224
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0056 0.0437 0.0437
Entamoeba histolytica hypothetical protein 0.0035 0.0196 0.0135
Loa Loa (eye worm) AMP deaminase 0.0294 0.3125 0.3125
Leishmania major adenine aminohydrolase 0.0903 1 1
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0903 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0294 0.3125 0.5352
Trypanosoma brucei AMP deaminase, putative 0.0294 0.3125 0.5352
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0056 0.0437 0.0437
Loa Loa (eye worm) serotonin transporter b 0.033 0.3532 0.3532
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0056 0.0437 0.0437
Trypanosoma brucei AMP deaminase, putative 0.0294 0.3125 0.5352
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.0941 0.0941
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0363 0.3908 0.3908
Echinococcus multilocularis serotonin transporter 0.033 0.3532 0.3532
Echinococcus multilocularis adenosine deaminase 0.0903 1 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0056 0.0437 0.0437
Trypanosoma cruzi AMP deaminase 2, putative 0.0294 0.3125 0.5352
Schistosoma mansoni hypothetical protein 0.0035 0.0196 0.0196
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0294 0.3125 0.5352
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0196 0.0196
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.0941 0.0941
Onchocerca volvulus 0.0056 0.0437 0.0437
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0056 0.0437 0.0437
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0056 0.0437 0.0437
Loa Loa (eye worm) hypothetical protein 0.0609 0.6679 0.6679
Loa Loa (eye worm) hypothetical protein 0.0609 0.6679 0.6679
Brugia malayi hypothetical protein 0.0035 0.0196 0.0196
Loa Loa (eye worm) hypothetical protein 0.0101 0.0941 0.0941
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0056 0.0437 0.0437
Echinococcus multilocularis carbonic anhydrase 0.0101 0.0941 0.0941
Treponema pallidum adenosine deaminase 0.0903 1 1
Onchocerca volvulus AMP deaminase 2 homolog 0.0294 0.3125 0.3125
Toxoplasma gondii hypothetical protein 0.0101 0.0941 0.0527
Trypanosoma cruzi AMP deaminase, putative 0.0294 0.3125 0.5352
Schistosoma mansoni sodium/chloride dependent transporter 0.0056 0.0437 0.0437
Trichomonas vaginalis adenosine deaminase, putative 0.0903 1 0.5
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0056 0.0437 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0056 0.0437 0.0437
Onchocerca volvulus Adenosine deaminase homolog 0.0903 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0056 0.0437 0.0437
Schistosoma mansoni carbonic anhydrase 0.0101 0.0941 0.0941
Loa Loa (eye worm) hypothetical protein 0.0609 0.6679 0.6679
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0056 0.0437 0.0437
Entamoeba histolytica hypothetical protein 0.0035 0.0196 0.0135
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.0294 0.3125 0.3082
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0056 0.0437 0.0437
Echinococcus granulosus carbonic anhydrase 0.0101 0.0941 0.0941
Onchocerca volvulus 0.0294 0.3125 0.3125
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0056 0.0437 0.0437
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0903 1 1
Entamoeba histolytica adenosine deaminase, putative 0.0903 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0101 0.0941 0.0941
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.033 0.3532 0.3532
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.0941 0.0941
Echinococcus granulosus AMP deaminase 2 0.0294 0.3125 0.3125
Toxoplasma gondii AMP deaminase 0.0294 0.3125 0.2811
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0101 0.0941 0.0941
Trypanosoma brucei C-8 sterol isomerase, putative 0.0363 0.3908 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0101 0.0941 0.0941
Loa Loa (eye worm) hypothetical protein 0.0023 0.0063 0.0063
Trypanosoma brucei AMP deaminase, putative 0.0294 0.3125 0.5352
Plasmodium falciparum carbonic anhydrase 0.0101 0.0941 0.0527
Loa Loa (eye worm) hypothetical protein 0.0363 0.3908 0.3908
Onchocerca volvulus 0.0056 0.0437 0.0437
Schistosoma mansoni sodium-dependent amino acid transporter 0.0056 0.0437 0.0437
Loa Loa (eye worm) hypothetical protein 0.0101 0.0941 0.0941
Brugia malayi adenosine monophosphate deaminase 0.0294 0.3125 0.3125
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0056 0.0437 0.0437
Leishmania major AMP deaminase, putative 0.0294 0.3125 0.3082
Brugia malayi hypothetical protein 0.0056 0.0437 0.0437
Entamoeba histolytica adenosine deaminase, putative 0.0903 1 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0056 0.0437 0.0437
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0294 0.3125 0.5352
Loa Loa (eye worm) hypothetical protein 0.0056 0.0437 0.0437
Entamoeba histolytica hypothetical protein 0.0035 0.0196 0.0135
Echinococcus granulosus serotonin transporter 0.033 0.3532 0.3532
Loa Loa (eye worm) carbonic anhydrase 3 0.0214 0.2224 0.2224
Schistosoma mansoni sodium/chloride dependent transporter 0.0056 0.0437 0.0437
Loa Loa (eye worm) hypothetical protein 0.0609 0.6679 0.6679
Brugia malayi Sodium:neurotransmitter symporter family protein 0.033 0.3532 0.3532
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.2224 0.2224
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0903 1 1
Onchocerca volvulus 0.0023 0.0063 0.0063
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0063 0.0063
Echinococcus granulosus adenosine deaminase 0.0903 1 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0063 0.0063
Leishmania major carbonic anhydrase-like protein 0.0214 0.2224 0.2175
Echinococcus multilocularis carbonic anhydrase II 0.0214 0.2224 0.2224
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0294 0.3125 0.5352
Entamoeba histolytica AMP deaminase, putative 0.0294 0.3125 0.3082
Leishmania major hypothetical protein, conserved 0.0294 0.3125 0.3082
Entamoeba histolytica hypothetical protein 0.0035 0.0196 0.0135
Trypanosoma cruzi AMP deaminase, putative 0.0294 0.3125 0.5352
Plasmodium vivax adenosine/AMP deaminase, putative 0.0294 0.3125 0.2811
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0056 0.0437 0.0437
Echinococcus multilocularis carbonic anhydrase 0.0101 0.0941 0.0941
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0196 0.0196
Mycobacterium ulcerans adenosine deaminase 0.0903 1 1
Schistosoma mansoni sodium/chloride dependent transporter 0.033 0.3532 0.3532
Trichomonas vaginalis adenosine deaminase, putative 0.0903 1 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0056 0.0437 0.0437
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0196 0.0196
Loa Loa (eye worm) norepinephrine transporter 0.033 0.3532 0.3532
Loa Loa (eye worm) hypothetical protein 0.0056 0.0437 0.0437
Echinococcus granulosus carbonic anhydrase 0.0101 0.0941 0.0941
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0214 0.2224 0.2224
Trypanosoma cruzi AMP deaminase, putative 0.0294 0.3125 0.5352
Plasmodium falciparum adenosine deaminase 0.0903 1 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.0941 0.0941
Onchocerca volvulus 0.0056 0.0437 0.0437
Loa Loa (eye worm) hypothetical protein 0.0294 0.3125 0.3125
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0363 0.3908 1
Plasmodium vivax adenosine deaminase, putative 0.0903 1 1
Echinococcus multilocularis carbonic anhydrase 0.0101 0.0941 0.0941
Onchocerca volvulus 0.033 0.3532 0.3532
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0056 0.0437 0.0437
Plasmodium falciparum AMP deaminase, putative 0.0294 0.3125 0.2811
Loa Loa (eye worm) hypothetical protein 0.033 0.3532 0.3532
Leishmania major C-8 sterol isomerase-like protein 0.0363 0.3908 0.387
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0056 0.0437 0.0437
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0214 0.2224 0.2224
Loa Loa (eye worm) hypothetical protein 0.0023 0.0063 0.0063
Echinococcus granulosus carbonic anhydrase 0.0101 0.0941 0.0941
Loa Loa (eye worm) hypothetical protein 0.0056 0.0437 0.0437
Schistosoma mansoni adenosine deaminase-related 0.0903 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0101 0.0941 0.0941
Schistosoma mansoni AMP deaminase 0.0294 0.3125 0.3125
Loa Loa (eye worm) hypothetical protein 0.033 0.3532 0.3532
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0056 0.0437 0.0437
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0056 0.0437 0.0437
Loa Loa (eye worm) hypothetical protein 0.0056 0.0437 0.0437
Schistosoma mansoni hypothetical protein 0.0101 0.0941 0.0941
Echinococcus granulosus sodium and chloride dependent glycine 0.0056 0.0437 0.0437
Entamoeba histolytica AMP deaminase, putative 0.0294 0.3125 0.3082
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0056 0.0437 0.0437

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 120 nM Binding affinity against human carbonic anhydrase II (hCA -II) ChEMBL. 11425561
Ki (binding) = 120 nM Binding affinity against human carbonic anhydrase II (hCA -II) ChEMBL. 11425561
Ki (binding) = 325 nM Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV) ChEMBL. 11425561
Ki (binding) = 325 nM Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV) ChEMBL. 11425561
Ki (binding) = 440 nM Binding affinity against human carbonic anhydrase I (hCA I) ChEMBL. 11425561
Ki (binding) = 440 nM Binding affinity against human carbonic anhydrase I (hCA I) ChEMBL. 11425561

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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