Detailed information for compound 1850452

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 649.755 | Formula: C33H52N3O8P
  • H donors: 3 H acceptors: 6 LogP: 7.49 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCCCCCCCCOP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2c1ccco1)O
  • InChi: 1S/C33H52N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-42-45(39,40)43-24-28-30(37)31(38)33(44-28)36-21-20-26-29(27-19-18-22-41-27)34-25-35-32(26)36/h18-22,25,28,30-31,33,37-38H,2-17,23-24H2,1H3,(H,39,40)/t28-,30-,31-,33-/m1/s1
  • InChiKey: MRYWEXOHQUQLNN-CSEBVFCESA-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 No 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
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
Echinococcus multilocularis 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
Trypanosoma cruzi 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
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
Echinococcus granulosus 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
Leishmania mexicana 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 major 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 cruzi 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
Trypanosoma brucei gambiense 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
Cryptosporidium parvum adenosine kinase like ribokinase Get druggable targets OG5_128398 All targets in OG5_128398
Schistosoma mansoni 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
Leishmania donovani 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
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
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.4275 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.4275 1 1
Trypanosoma brucei protein kinase, putative 0.4275 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.4275 1 1
Onchocerca volvulus 0.0093 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.4275 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.4275 1 1
Trichomonas vaginalis CMGC family protein kinase 0.4275 1 0.5
Echinococcus granulosus mitogen activated protein kinase 0.4275 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.4275 1 1
Giardia lamblia Kinase, CMGC MAPK 0.4275 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.4275 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.4275 1 1
Trichomonas vaginalis CMGC family protein kinase 0.4275 1 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.4275 1 1
Trichomonas vaginalis CMGC family protein kinase 0.4275 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.4275 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.4275 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.4275 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.4275 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.4275 1 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 50 uM Cytotoxicity against human BJ cells after 72 hrs by MTT assay ChEMBL. No reference
IC50 (binding) = 2.4 uM Inhibition of human ADK using [3H]-adenosine by scintillation counting method ChEMBL. No reference

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

No literature references available for this target.

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