Detailed information for compound 1499138

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 509.539 | Formula: C28H22F3NO3S
  • H donors: 0 H acceptors: 1 LogP: 7.8 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC1(Oc2ccccc2n2c(C1=O)ccc2)c1ccc(cc1)CSc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C28H22F3NO3S/c1-2-27(26(33)24-7-5-17-32(24)23-6-3-4-8-25(23)35-27)20-11-9-19(10-12-20)18-36-22-15-13-21(14-16-22)34-28(29,30)31/h3-17H,2,18H2,1H3
  • InChiKey: FIGADDYZCAYLJD-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 adenosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Leishmania donovani adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Leishmania infantum adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma brucei gambiense adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Leishmania braziliensis adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma brucei adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128398 All targets in OG5_128398
Candida albicans adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Neospora caninum GG10762, related Get druggable targets OG5_128398 All targets in OG5_128398
Cryptosporidium parvum adenosine kinase like ribokinase Get druggable targets OG5_128398 All targets in OG5_128398
Schistosoma japonicum ko:K00856 adenosine kinase [EC2.7.1.20], putative Get druggable targets OG5_128398 All targets in OG5_128398
Leishmania mexicana adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma cruzi adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma cruzi adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma brucei gambiense adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Echinococcus multilocularis adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Toxoplasma gondii kinase, pfkB family protein Get druggable targets OG5_128398 All targets in OG5_128398
Babesia bovis adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Brugia malayi Adenosine kinase-like Get druggable targets OG5_128398 All targets in OG5_128398
Schistosoma mansoni adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma congolense adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Onchocerca volvulus Get druggable targets OG5_128398 All targets in OG5_128398
Candida albicans putative adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Echinococcus granulosus adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma brucei adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Leishmania major adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi adenosine kinase, putative adenosine kinase 345 aa 337 aa 35.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus carbonic anhydrase 0.0298 0.5676 0.5676
Trypanosoma brucei adenosine kinase, putative 0.0105 0.154 0.154
Toxoplasma gondii glutamine synthetase, type I, putative 0.0237 0.4371 0.6357
Leishmania major carbonic anhydrase-like protein 0.05 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0298 0.5676 0.5676
Echinococcus multilocularis carbonic anhydrase 0.0298 0.5676 0.5676
Trypanosoma cruzi vacuolar-type proton translocating pyrophosphatase 1 0.0354 0.6876 0.6876
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.05 1 1
Plasmodium falciparum V-type K+-independent H+-translocating inorganic pyrophosphatase 0.0354 0.6876 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.05 1 1
Trypanosoma cruzi adenosine kinase, putative 0.0105 0.154 0.154
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0298 0.5676 0.5676
Echinococcus granulosus carbonic anhydrase 0.0298 0.5676 0.5676
Trypanosoma cruzi glutamine synthetase, putative 0.0369 0.719 0.719
Toxoplasma gondii kinase, pfkB family protein 0.0105 0.154 0.2239
Leishmania major adenosine kinase, putative 0.0105 0.154 0.154
Brugia malayi glutamine synthetase 0.0132 0.2109 0.2109
Leishmania major vacuolar-type proton translocating pyrophosphatase 1, putative 0.0354 0.6876 0.6876
Toxoplasma gondii V-type H(+)-translocating pyrophosphatase VP1 0.0354 0.6876 1
Leishmania major glutamine synthetase, putative 0.0369 0.719 0.719
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 2, putative 0.0354 0.6876 0.6876
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0298 0.5676 0.5676
Schistosoma mansoni carbonic anhydrase-related 0.0298 0.5676 0.5039
Brugia malayi Putative carbonic anhydrase 5 precursor 0.05 1 1
Trypanosoma brucei glutamine synthetase, putative 0.0369 0.719 0.719
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.05 1 1
Echinococcus multilocularis adenosine kinase 0.0105 0.154 0.154
Plasmodium falciparum glutamine synthetase, putative 0.0237 0.4371 0.6357
Loa Loa (eye worm) carbonic anhydrase 3 0.05 1 1
Loa Loa (eye worm) hypothetical protein 0.0298 0.5676 0.5676
Toxoplasma gondii hypothetical protein 0.0298 0.5676 0.8254
Echinococcus multilocularis carbonic anhydrase II 0.05 1 1
Mycobacterium ulcerans glutamine synthetase GlnA1 0.0237 0.4371 1
Trypanosoma cruzi Vacuolar proton pyrophosphatase 1, putative 0.0354 0.6876 0.6876
Schistosoma mansoni carbonic anhydrase-related 0.0298 0.5676 0.5039
Trypanosoma brucei carbonic anhydrase-like protein 0.05 1 1
Mycobacterium tuberculosis Probable glutamine synthetase GlnA2 (glutamine synthase) (GS-II) 0.0237 0.4371 1
Mycobacterium ulcerans hypothetical protein 0.0093 0.1284 0.2937
Plasmodium falciparum carbonic anhydrase 0.0298 0.5676 0.8254
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.05 1 1
Schistosoma mansoni adenosine kinase 0.0105 0.154 0.0293
Schistosoma mansoni carbonic anhydrase-related 0.0298 0.5676 0.5039
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.05 1 1
Schistosoma mansoni hypothetical protein 0.0298 0.5676 0.5039
Entamoeba histolytica glutamine synthetase, putative 0.0093 0.1284 0.5
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 1 0.0354 0.6876 0.6876
Echinococcus granulosus adenosine kinase 0.0105 0.154 0.154
Plasmodium vivax glutamine synthetase, putative 0.0237 0.4371 0.6357
Trypanosoma cruzi adenosine kinase, putative 0.0105 0.154 0.154
Echinococcus granulosus glutamine synthetase 0.0369 0.719 0.719
Echinococcus multilocularis carbonic anhydrase 0.0298 0.5676 0.5676
Loa Loa (eye worm) Gln-2 protein 0.0237 0.4371 0.4371
Mycobacterium leprae PROBABLE GLUTAMINE SYNTHETASE GLNA2 (GLUTAMINE SYNTHASE) (GS-II) 0.0237 0.4371 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.154 0.154
Trichomonas vaginalis glutamine synthetase, putative 0.0093 0.1284 1
Trypanosoma brucei adenosine kinase, putative 0.0105 0.154 0.154
Schistosoma mansoni glutamine synthetase 1 2 (glutamate-amonia ligase) (gs) 0.0369 0.719 0.6776
Mycobacterium tuberculosis Probable glutamine synthetase GlnA3 (glutamine synthase) (GS-I) 0.0093 0.1284 0.2937
Onchocerca volvulus Glutamine synthetase homolog 0.0237 0.4371 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0298 0.5676 0.5676
Schistosoma mansoni carbonic anhydrase 0.0298 0.5676 0.5039
Wolbachia endosymbiont of Brugia malayi glutamine synthetase 0.0093 0.1284 0.5
Entamoeba histolytica glutamine synthetase, putative 0.0093 0.1284 0.5
Loa Loa (eye worm) hypothetical protein 0.0298 0.5676 0.5676
Echinococcus granulosus carbonic anhydrase 0.0298 0.5676 0.5676
Loa Loa (eye worm) hypothetical protein 0.0298 0.5676 0.5676
Mycobacterium ulcerans glutamine synthetase 0.0237 0.4371 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0298 0.5676 0.5676
Plasmodium falciparum V-type H(+)-translocating pyrophosphatase, putative 0.0354 0.6876 1
Trypanosoma cruzi glutamine synthetase, putative 0.0369 0.719 0.719
Trichomonas vaginalis glutamine synthetase-bacteria, putative 0.0093 0.1284 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0298 0.5676 0.5676
Treponema pallidum 1-pyrroline-5-carboxylate reductase (proC) 0.0033 0 0.5
Echinococcus granulosus carbonic anhydrase II 0.05 1 1
Echinococcus multilocularis glutamine synthetase 0.0369 0.719 0.719
Schistosoma mansoni adenosine kinase 0.0105 0.154 0.0293
Echinococcus multilocularis carbonic anhydrase 0.0298 0.5676 0.5676
Brugia malayi Adenosine kinase-like 0.0105 0.154 0.154
Plasmodium vivax V-type H(+)-translocating pyrophosphatase, putative 0.0354 0.6876 1
Plasmodium vivax vacuolar-type H+ pumping pyrophosphatase, putative 0.0354 0.6876 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.7 uM Inhibition of human adenosine kinase ChEMBL. 21319802

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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