Detailed information for compound 1773340

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 352.404 | Formula: C15H13FN2O3S2
  • H donors: 1 H acceptors: 3 LogP: 2.03 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)C1SCC(=O)N1c1ccc(cc1)S(=O)(=O)N
  • InChi: 1S/C15H13FN2O3S2/c16-11-3-1-2-10(8-11)15-18(14(19)9-22-15)12-4-6-13(7-5-12)23(17,20)21/h1-8,15H,9H2,(H2,17,20,21)
  • InChiKey: SCBYBHYGUGXUKU-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
Homo sapiens carbonic anhydrase I Starlite/ChEMBL References
Homo sapiens carbonic anhydrase IX Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi carbonic anhydrase-like protein, putative 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
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
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
Trypanosoma brucei 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 major 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
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
Brugia malayi Eukaryotic-type carbonic anhydrase family 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
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
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], 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
Leishmania braziliensis 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
Trypanosoma brucei carbonic anhydrase-like protein carbonic anhydrase I 261 aa 281 aa 25.3 %
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) animal heme peroxidase 0.4101 1 1
Onchocerca volvulus Peroxidasin homolog 0.4101 1 1
Onchocerca volvulus Dual oxidase homolog 0.4101 1 1
Loa Loa (eye worm) animal heme peroxidase 0.4101 1 1
Loa Loa (eye worm) hypothetical protein 0.4101 1 1
Loa Loa (eye worm) hypothetical protein 0.4101 1 1
Toxoplasma gondii EGF family domain-containing protein 0.0894 0 0.5
Loa Loa (eye worm) hypothetical protein 0.4101 1 1
Giardia lamblia High cysteine protein 0.0894 0 0.5
Onchocerca volvulus 0.4101 1 1
Onchocerca volvulus Peroxidase homolog 0.4101 1 1
Loa Loa (eye worm) hypothetical protein 0.4101 1 1
Schistosoma mansoni peroxidasin 0.4101 1 1
Loa Loa (eye worm) hypothetical protein 0.4101 1 1
Loa Loa (eye worm) hypothetical protein 0.4101 1 1
Onchocerca volvulus 0.4101 1 1
Onchocerca volvulus Peroxidase homolog 0.4101 1 1
Loa Loa (eye worm) hypothetical protein 0.4101 1 1
Echinococcus granulosus peroxidasin 0.4101 1 1
Loa Loa (eye worm) hypothetical protein 0.4101 1 1
Brugia malayi Animal haem peroxidase family protein 0.4101 1 1
Brugia malayi Animal haem peroxidase family protein 0.4101 1 1
Loa Loa (eye worm) hypothetical protein 0.4101 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.4101 1 1
Brugia malayi Animal haem peroxidase family protein 0.4101 1 1
Loa Loa (eye worm) animal heme peroxidase 0.4101 1 1
Schistosoma mansoni peroxidasin 0.4101 1 1
Onchocerca volvulus Peroxidasin homolog 0.4101 1 1
Onchocerca volvulus 0.4101 1 1
Loa Loa (eye worm) hypothetical protein 0.4101 1 1
Loa Loa (eye worm) hypothetical protein 0.4101 1 1
Loa Loa (eye worm) hypothetical protein 0.4101 1 1
Loa Loa (eye worm) hypothetical protein 0.4101 1 1
Loa Loa (eye worm) hypothetical protein 0.4101 1 1
Brugia malayi Blistered cuticle protein 3 0.4101 1 1
Brugia malayi Animal haem peroxidase family protein 0.4101 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.4101 1 1
Loa Loa (eye worm) animal heme peroxidase 0.4101 1 1
Brugia malayi Peroxidasin 0.4101 1 1
Echinococcus multilocularis peroxidasin 0.4101 1 1
Brugia malayi Animal haem peroxidase family protein 0.4101 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 39.15 ug ml-1 Cytotoxicity against human DU145 cells after 48 hrs by MTT assay ChEMBL. 23827177
Ki (binding) = 45.2 nM Inhibition of cytosolic carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay ChEMBL. 23827177
Ki (binding) = 53.1 nM Inhibition of carbonic anhydrase 9 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay ChEMBL. 23827177
Ki (binding) = 1646.6 nM Inhibition of cytosolic carbonic anhydrase 1 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay ChEMBL. 23827177

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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