Detailed information for compound 1656489

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.401 | Formula: C17H18N2O3S
  • H donors: 1 H acceptors: 2 LogP: 2.2 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc2c(c1)CCN=C2c1ccc(cc1)S(=O)(=O)N
  • InChi: 1S/C17H18N2O3S/c1-2-22-14-5-8-16-13(11-14)9-10-19-17(16)12-3-6-15(7-4-12)23(18,20)21/h3-8,11H,2,9-10H2,1H3,(H2,18,20,21)
  • InChiKey: RUQPWGQOABAKNE-UHFFFAOYSA-N  

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 IX Starlite/ChEMBL References
Homo sapiens carbonic anhydrase II Starlite/ChEMBL References
Homo sapiens carbonic anhydrase XIV Starlite/ChEMBL References
Homo sapiens carbonic anhydrase VII 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
Echinococcus multilocularis carbonic anhydrase II 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
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], 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 congolense 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
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
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
Leishmania mexicana 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
Brugia malayi Eukaryotic-type carbonic anhydrase family 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
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
Loa Loa (eye worm) carbonic anhydrase 3 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 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 VII 208 aa 212 aa 33.0 %
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax formin 2, putative 0.0138 0.0874 1
Schistosoma mansoni carbonic anhydrase-related 0.0168 0.1091 0.1091
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0395 0.2751 0.2751
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0395 0.2751 0.2751
Echinococcus granulosus twitchin 0.0073 0.0398 0.0106
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.1099 0.7887 0.7823
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0395 0.2751 0.2751
Brugia malayi Protein kinase domain containing protein 0.0075 0.0412 0.0412
Schistosoma mansoni tyrosine kinase 0.0022 0.0026 0.0026
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0395 0.2751 0.2751
Echinococcus granulosus hypothetical protein 0.0068 0.0361 0.0068
Giardia lamblia Kinase, CMGC CLK 0.0075 0.0412 0.5
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0022 0.0025 0.0025
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0395 0.2751 1
Brugia malayi hypothetical protein 0.0059 0.0295 0.0295
Echinococcus granulosus carbonic anhydrase 0.0168 0.1091 0.0821
Loa Loa (eye worm) hypothetical protein 0.0168 0.1091 0.1091
Loa Loa (eye worm) hypothetical protein 0.0059 0.0295 0.0295
Loa Loa (eye worm) hypothetical protein 0.0138 0.0874 0.0874
Echinococcus multilocularis carbonic anhydrase 0.0168 0.1091 0.0821
Loa Loa (eye worm) hypothetical protein 0.0059 0.0295 0.0295
Echinococcus multilocularis neuroglian 0.0066 0.0347 0.0054
Schistosoma mansoni carbonic anhydrase-related 0.0168 0.1091 0.1091
Schistosoma mansoni cell adhesion molecule 0.0066 0.0351 0.0351
Entamoeba histolytica phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative 0.0138 0.0874 0.5
Echinococcus multilocularis carbonic anhydrase 0.0168 0.1091 0.0821
Loa Loa (eye worm) hypothetical protein 0.1243 0.8942 0.8942
Echinococcus multilocularis 0.0068 0.0361 0.0068
Echinococcus multilocularis carbonic anhydrase 0.0168 0.1091 0.0821
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0395 0.2751 1
Schistosoma mansoni serine/threonine protein kinase 0.0075 0.0412 0.0412
Schistosoma mansoni carbonic anhydrase 0.0168 0.1091 0.1091
Loa Loa (eye worm) hypothetical protein 0.0059 0.0295 0.0295
Brugia malayi daf-18 protein 0.0138 0.0874 0.0874
Loa Loa (eye worm) hypothetical protein 0.0074 0.0404 0.0404
Toxoplasma gondii hypothetical protein 0.0168 0.1091 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0168 0.1091 0.1091
Schistosoma mansoni tensin 0.0138 0.0874 0.0874
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0168 0.1091 0.1091
Plasmodium falciparum carbonic anhydrase 0.0168 0.1091 1
Echinococcus granulosus cyclin g associated kinase 0.1388 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0395 0.2751 0.2751
Schistosoma mansoni carbonic anhydrase-related 0.0168 0.1091 0.1091
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0073 0.0402 0.0402
Echinococcus multilocularis dual specificity protein kinase clk2 0.0075 0.0412 0.012
Echinococcus granulosus neuroglian 0.0066 0.0347 0.0054
Echinococcus multilocularis carbonic anhydrase II 0.0395 0.2751 0.2531
Loa Loa (eye worm) hypothetical protein 0.0066 0.0351 0.0351
Echinococcus granulosus phosphatase and tensin 0.0138 0.0874 0.0597
Schistosoma mansoni hypothetical protein 0.0168 0.1091 0.1091
Schistosoma mansoni serine/threonine protein kinase 0.0075 0.0412 0.0412
Schistosoma mansoni pten 0.0138 0.0874 0.0874
Echinococcus multilocularis cyclin g associated kinase 0.1388 1 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0059 0.0295 0.0295
Trypanosoma brucei carbonic anhydrase-like protein 0.0395 0.2751 1
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0138 0.0874 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.0361 0.0361
Echinococcus granulosus dual specificity protein kinase clk2 0.0075 0.0412 0.012
Brugia malayi Immunoglobulin I-set domain containing protein 0.0073 0.0402 0.0402
Loa Loa (eye worm) NAK/GAK protein kinase 0.1388 1 1
Entamoeba histolytica hypothetical protein 0.0138 0.0874 0.5
Echinococcus multilocularis phosphatase and tensin 0.0138 0.0874 0.0597
Schistosoma mansoni serine/threonine protein kinase 0.1388 1 1
Echinococcus multilocularis roundabout 2 0.0074 0.0404 0.0112
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0066 0.0351 0.0058
Echinococcus granulosus carbonic anhydrase 0.0168 0.1091 0.0821
Loa Loa (eye worm) hypothetical protein 0.0074 0.0404 0.0404
Trypanosoma cruzi tyrosine phosphatase, putative 0.0138 0.0874 0.1977
Echinococcus granulosus carbonic anhydrase II 0.0395 0.2751 0.2531
Brugia malayi Immunoglobulin I-set domain containing protein 0.0059 0.0295 0.0295
Loa Loa (eye worm) hypothetical protein 0.0059 0.0295 0.0295
Leishmania major tyrosine phosphatase isoform, putative 0.0138 0.0874 0.1977
Loa Loa (eye worm) hypothetical protein 0.0059 0.0295 0.0295
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0168 0.1091 0.1091
Loa Loa (eye worm) hypothetical protein 0.0168 0.1091 0.1091
Leishmania major carbonic anhydrase-like protein 0.0395 0.2751 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0059 0.0295 0.0295
Schistosoma mansoni nephrin 0.0066 0.0347 0.0347
Loa Loa (eye worm) hypothetical protein 0.0059 0.0295 0.0295
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0168 0.1091 0.1091
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0395 0.2751 0.2751
Onchocerca volvulus 0.0018 0 0.5
Trypanosoma cruzi tyrosine phosphatase isoform, putative 0.0138 0.0874 0.1977
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0168 0.1091 0.1091
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0168 0.1091 0.1091
Echinococcus granulosus carbonic anhydrase 0.0168 0.1091 0.0821
Trypanosoma cruzi tyrosine phosphatase isoform, putative 0.0138 0.0874 0.1977
Echinococcus granulosus roundabout 2 0.0074 0.0404 0.0112
Loa Loa (eye worm) hypothetical protein 0.0168 0.1091 0.1091
Trichomonas vaginalis pten, drome, putative 0.0138 0.0874 1
Brugia malayi Fibronectin type III domain containing protein 0.0059 0.0295 0.0295
Schistosoma mansoni vesicular amine transporter 0.0059 0.0295 0.0295
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0075 0.0412 0.0412

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.5 nM Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay ChEMBL. 22443141
Ki (binding) = 7.2 nM Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay ChEMBL. 22443141
Ki (binding) = 17.9 nM Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay ChEMBL. 22443141
Ki (binding) = 87.5 nM Inhibition of human recombinant full length CA2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay ChEMBL. 22443141
Ki (binding) = 1050 nM Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay ChEMBL. 22443141

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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