Detailed information for compound 309908

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.452 | Formula: C23H22FN5O
  • H donors: 0 H acceptors: 3 LogP: 4.26 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CN1CCCN(CC1)c1ncnc2c1nc(o2)c1ccccc1
  • InChi: 1S/C23H22FN5O/c24-19-9-7-17(8-10-19)15-28-11-4-12-29(14-13-28)21-20-23(26-16-25-21)30-22(27-20)18-5-2-1-3-6-18/h1-3,5-10,16H,4,11-15H2
  • InChiKey: NDVYWCNBQQBDQD-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 adenosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Schistosoma mansoni adenosine kinase 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
Trypanosoma brucei 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
Echinococcus multilocularis adenosine kinase 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 cruzi adenosine kinase, putative 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
Onchocerca volvulus 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
Candida albicans adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Babesia bovis adenosine kinase 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
Leishmania major adenosine kinase, putative 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
Leishmania mexicana adenosine kinase, putative 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
Echinococcus granulosus adenosine kinase 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
Trypanosoma brucei gambiense adenosine kinase, putative 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
Neospora caninum GG10762, related Get druggable targets OG5_128398 All targets in OG5_128398
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

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
Brugia malayi hypothetical protein 0.1186 0.2978 0.3658
Brugia malayi Dihydrofolate reductase 0.3075 0.8126 1
Brugia malayi Adenosine kinase-like 0.0105 0.0033 0.0028
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0433 0.0926 0.1132
Echinococcus multilocularis dihydrofolate reductase 0.3075 0.8126 1
Leishmania major adenosine kinase, putative 0.0105 0.0033 0.0023
Trypanosoma cruzi adenosine kinase, putative 0.0105 0.0033 0.0023
Trypanosoma brucei adenosine kinase, putative 0.0105 0.0033 0.0023
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0433 0.0926 1
Schistosoma mansoni adenosine kinase 0.0105 0.0033 0.0028
Brugia malayi thymidylate synthase 0.2493 0.654 0.8046
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.3763 1 1
Chlamydia trachomatis dihydrofolate reductase 0.3075 0.8126 0.5
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0433 0.0926 0.1132
Schistosoma mansoni dihydrofolate reductase 0.3075 0.8126 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.2493 0.654 0.8047
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.3075 0.8126 1
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0097 0.001 0.0004
Mycobacterium ulcerans thymidylate synthase 0.2493 0.654 0.8047
Schistosoma mansoni adenosine kinase 0.0105 0.0033 0.0028
Echinococcus granulosus thymidylate synthase 0.2493 0.654 0.8046
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.2493 0.654 0.8046
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0097 0.001 0.5
Echinococcus multilocularis thymidylate synthase 0.2493 0.654 0.8046
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.3763 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.3075 0.8126 1
Trypanosoma brucei adenosine kinase, putative 0.0105 0.0033 0.0023
Echinococcus granulosus dihydrofolate reductase 0.3075 0.8126 1
Echinococcus granulosus adenosine kinase 0.0105 0.0033 0.0028
Mycobacterium tuberculosis Hypothetical protein 0.1186 0.2978 0.366
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.3763 1 1
Onchocerca volvulus 0.0096 0.0007 0.001
Loa Loa (eye worm) hypothetical protein 0.0105 0.0033 0.0028
Echinococcus multilocularis adenosine kinase 0.0105 0.0033 0.0028
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.3763 1 1
Onchocerca volvulus 0.2493 0.654 1
Trichomonas vaginalis conserved hypothetical protein 0.1186 0.2978 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.1186 0.2978 0.2971
Loa Loa (eye worm) thymidylate synthase 0.2493 0.654 0.8046
Brugia malayi dihydrofolate reductase family protein 0.3075 0.8126 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.3763 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.3075 0.8126 1
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0097 0.001 0.0004
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0097 0.001 0.0004
Trypanosoma cruzi adenosine kinase, putative 0.0105 0.0033 0.0023
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0097 0.001 0.0015
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.2493 0.654 0.8047
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.3075 0.8126 1
Toxoplasma gondii kinase, pfkB family protein 0.0105 0.0033 0.0023

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 1 nM Inhibitory activity against human adenosine kinase expressed in E. coli ChEMBL. 15050645
IC50 (binding) > 1 nM Inhibitory activity against human adenosine kinase expressed in E. coli ChEMBL. 15050645

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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