Detailed information for compound 104968

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 574.472 | Formula: C28H28BrN7O2
  • H donors: 1 H acceptors: 4 LogP: 4.27 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1cccc(c1)c1cc(nc2c1c(N)ncn2)c1ccc(nc1)N1CCC(=NOC2CCOCC2)CC1
  • InChi: 1S/C28H28BrN7O2/c29-20-3-1-2-18(14-20)23-15-24(34-28-26(23)27(30)32-17-33-28)19-4-5-25(31-16-19)36-10-6-21(7-11-36)35-38-22-8-12-37-13-9-22/h1-5,14-17,22H,6-13H2,(H2,30,32,33,34)
  • InChiKey: CFUJSFXFBFUIIU-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
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 putative adenosine kinase 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
Leishmania braziliensis 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
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 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
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
Onchocerca volvulus 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
Babesia bovis adenosine kinase 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
Leishmania major 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 granulosus adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Candida albicans adenosine kinase 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 multilocularis metabotropic glutamate receptor 5 0.0406 0.2684 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0309 0.174 0.8757
Schistosoma mansoni metabotropic glutamate receptor 0.0276 0.1424 0.5392
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0309 0.174 0.5
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0299 0.1643 0.8166
Brugia malayi Metabotropic glutamate receptor precursor. 0.033 0.1944 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0309 0.174 0.5
Trichomonas vaginalis Sialidase-1 precursor, putative 0.1159 1 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0309 0.174 0.5
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0309 0.174 0.2506
Loa Loa (eye worm) hypothetical protein 0.0406 0.2684 1
Loa Loa (eye worm) glutamate receptor 0.033 0.1944 0.7241
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0309 0.174 0.5
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0309 0.174 0.2506
Echinococcus granulosus metabotropic glutamate receptor 5 0.0406 0.2684 1
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0309 0.174 0.8757
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0309 0.174 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0309 0.174 0.6481
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0309 0.174 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0309 0.174 0.6481
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0309 0.174 0.5
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0309 0.174 0.6909
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0309 0.174 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0375 0.2383 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 1 uM kg-1 In vivo effective dose required to reduce carrageenan-induced thermal hyperalgesia in the rat administered postorally ChEMBL. 11514141
ED50 (functional) = 2 uM kg-1 Effective dose to reduce pain in carregenin induced thermal hyperalgesia assay in rat was determined ChEMBL. 12941329
ED50 (functional) = 2 uM kg-1 In vivo effective dose required to reduce carrageenan-induced thermal hyperalgesia in the rat administered intraperitoneally ChEMBL. 11514141
ED50 (functional) = 10 uM kg-1 Effective dose to reduce locomotor side effects in animals was determined ChEMBL. 12941329
F (ADMET) = 46.2 % Bioavailability in rat (dose 5 microM/kg p.o.) ChEMBL. 11514141
F (ADMET) > 100 % Oral bioavailability in dog (dose 5 microM/kg) ChEMBL. 11514141
IC50 (binding) = 8 nM In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of enzyme ChEMBL. 11514141
IC50 (binding) = 8 nM In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of enzyme ChEMBL. 11514141
IC50 (binding) = 10 nM Inhibitory concentration against adenosine kinase was determined ChEMBL. 12941329
IC50 (binding) = 10 nM Inhibitory concentration against adenosine kinase was determined ChEMBL. 12941329
IC50 (binding) = 70.9 nM In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of intact cells ChEMBL. 11514141
IC50 (binding) = 70.9 nM In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of intact cells ChEMBL. 11514141
IC50 (binding) = 71 nM Inhibitory concentration against adenosine kinase was determined in cell assay ChEMBL. 12941329
IC50 (binding) = 71 nM Inhibitory concentration against adenosine kinase was determined in cell assay ChEMBL. 12941329
T1/2 (ADMET) = 3.2 hr Half life of the compound was determined in dog after po administration of the compound ChEMBL. 11514141
T1/2 (ADMET) = 3.6 hr Half life of the compound was determined in rat after intravenous administration of the compound ChEMBL. 11514141
T1/2 (ADMET) = 4.7 hr Half life of the compound was determined in rat after po administration of the compound ChEMBL. 11514141
T1/2 (ADMET) = 5.2 hr Half life of the compound was determined in dog after intra venous administration of the compound ChEMBL. 11514141

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

2 literature references were collected for this gene.

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