Detailed information for compound 1769503

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.371 | Formula: C14H8F3N5O2S2
  • H donors: 1 H acceptors: 5 LogP: 2.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1C(F)(F)F)n1nnc(c1)c1ccc(s1)S(=O)(=O)N
  • InChi: 1S/C14H8F3N5O2S2/c15-14(16,17)10-5-9(2-1-8(10)6-18)22-7-11(20-21-22)12-3-4-13(25-12)26(19,23)24/h1-5,7H,(H2,19,23,24)
  • InChiKey: RBPMGTXZIWMAFA-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 XII Starlite/ChEMBL References
Homo sapiens carbonic anhydrase IX 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
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
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
Brugia malayi Putative carbonic anhydrase 5 precursor 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
Leishmania major 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 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
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 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
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
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
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative 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 %
Trypanosoma cruzi carbonic anhydrase-like protein, putative carbonic anhydrase XII 354 aa 295 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0134 0.2235 0.2235
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0448 0.9814 0.9814
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0195 0.3692 0.3692
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0269 0.549 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0456 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0134 0.2235 0.2235
Echinococcus multilocularis carbonic anhydrase II 0.0248 0.4978 0.4978
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0248 0.4978 0.4978
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0239 0.0239
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0239 0.0239
Echinococcus granulosus carbonic anhydrase 0.0134 0.2235 0.2235
Echinococcus multilocularis carbonic anhydrase 0.0134 0.2235 0.2235
Trypanosoma brucei carbonic anhydrase-like protein 0.0248 0.4978 0.4978
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0134 0.2235 0.4491
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0248 0.4978 0.4978
Giardia lamblia Hypothetical protein 0.0269 0.549 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0448 0.9814 0.9814
Schistosoma mansoni carbonic anhydrase-related 0.0134 0.2235 0.2235
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0239 0.0239
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0134 0.2235 0.4491
Loa Loa (eye worm) hypothetical protein 0.0448 0.9814 0.9814
Loa Loa (eye worm) hypothetical protein 0.0456 1 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0 0.5
Trichomonas vaginalis inositol monophosphatase, putative 0.0042 0 0.5
Toxoplasma gondii hypothetical protein 0.0134 0.2235 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0248 0.4978 1
Echinococcus granulosus carbonic anhydrase II 0.0248 0.4978 0.4978
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0448 0.9814 0.9814
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0248 0.4978 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0456 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0248 0.4978 0.4978
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0239 0.0239
Onchocerca volvulus 0.0456 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0269 0.549 1
Schistosoma mansoni hypothetical protein 0.0134 0.2235 0.2235
Echinococcus granulosus carbonic anhydrase 0.0134 0.2235 0.2235
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0456 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0134 0.2235 0.2235
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0239 0.0239
Echinococcus multilocularis carbonic anhydrase 0.0134 0.2235 0.2235
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0269 0.549 1
Giardia lamblia Hypothetical protein 0.0269 0.549 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0195 0.3692 0.3692
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0134 0.2235 0.4491
Leishmania major carbonic anhydrase-like protein 0.0248 0.4978 0.4978
Loa Loa (eye worm) carbonic anhydrase 3 0.0248 0.4978 0.4978
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0239 0.0239
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0134 0.2235 0.4491
Loa Loa (eye worm) hypothetical protein 0.0134 0.2235 0.2235
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0195 0.3692 0.3692
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0456 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.2235 0.2235
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0134 0.2235 0.4491
Echinococcus granulosus carbonic anhydrase 0.0134 0.2235 0.2235
Loa Loa (eye worm) hypothetical protein 0.0261 0.5305 0.5305
Schistosoma mansoni carbonic anhydrase-related 0.0134 0.2235 0.2235
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0042 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0239 0.0481
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0248 0.4978 0.4978
Plasmodium falciparum carbonic anhydrase 0.0134 0.2235 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0195 0.3692 0.3692
Echinococcus multilocularis carbonic anhydrase 0.0134 0.2235 0.2235
Schistosoma mansoni 6-phosphofructokinase 0.0456 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0448 0.9814 0.9814
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0248 0.4978 0.4978
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0456 1 1
Schistosoma mansoni carbonic anhydrase 0.0134 0.2235 0.2235
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0239 0.0239
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0239 0.0239

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.2 nM Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay ChEMBL. 23859774
Ki (binding) = 239 nM Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay ChEMBL. 23859774
Ki (binding) = 811 nM Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay ChEMBL. 23859774
Ki (binding) = 7544 nM Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay ChEMBL. 23859774

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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