Detailed information for compound 346886

Basic information

Technical information
  • TDR Targets ID: 346886
  • Name: N-cyclopropyl-N'-[7-[(2R,3R,4S,5R)-3,4-dihydr oxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3- d]pyrimidin-4-yl]oxamide
  • MW: 437.449 | Formula: C22H23N5O5
  • H donors: 4 H acceptors: 6 LogP: 0.9 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2NC(=O)C(=O)NC1CC1)c1ccccc1
  • InChi: 1S/C22H23N5O5/c1-11-16(28)17(29)22(32-11)27-9-14(12-5-3-2-4-6-12)15-18(23-10-24-19(15)27)26-21(31)20(30)25-13-7-8-13/h2-6,9-11,13,16-17,22,28-29H,7-8H2,1H3,(H,25,30)(H,23,24,26,31)/t11-,16-,17-,22-/m1/s1
  • InChiKey: KQJFBKOKTMOPHZ-KPRYIOKDSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-cyclopropyl-N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl]-5-phenyl-pyrrolo[2,3-d]pyrimidin-4-yl]oxamide
  • N-cyclopropyl-N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-2-tetrahydrofuranyl]-5-phenyl-4-pyrrolo[2,3-d]pyrimidinyl]oxamide
  • N-cyclopropyl-N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-oxolan-2-yl]-5-phenyl-pyrrolo[2,3-d]pyrimidin-4-yl]ethanediamide
  • N-cyclopropyl-N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[3,2-e]pyrimidin-4-yl]oxamide
  • N-cyclopropyl-N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl]-5-phenyl-pyrrolo[3,2-e]pyrimidin-4-yl]oxamide
  • N-cyclopropyl-N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-2-tetrahydrofuranyl]-5-phenyl-4-pyrrolo[3,2-e]pyrimidinyl]oxamide
  • N-cyclopropyl-N'-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-oxolan-2-yl]-5-phenyl-pyrrolo[3,2-e]pyrimidin-4-yl]ethanediamide

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 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
Leishmania donovani 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
Brugia malayi Adenosine kinase-like 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
Schistosoma mansoni 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
Neospora caninum GG10762, related 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 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
Babesia bovis 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
Schistosoma mansoni 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
Cryptosporidium parvum adenosine kinase like ribokinase Get druggable targets OG5_128398 All targets in OG5_128398
Echinococcus granulosus adenosine kinase 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
Candida albicans putative 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 cruzi 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 congolense 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
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
Loa Loa (eye worm) choline O-acetyltransferase 0.0165 0.0829 0.0701
Echinococcus granulosus neuroligin 0.0163 0.0801 0.0672
Echinococcus granulosus para nitrobenzyl esterase 0.0163 0.0801 0.0672
Brugia malayi Carboxylesterase family protein 0.0964 1 1
Brugia malayi Carboxylesterase family protein 0.0163 0.0801 0.0672
Brugia malayi Choline O-acetyltransferase 0.0165 0.0829 0.0701
Loa Loa (eye worm) hypothetical protein 0.0163 0.0801 0.0672
Onchocerca volvulus 0.0163 0.0801 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0163 0.0801 0.0672
Onchocerca volvulus 0.0163 0.0801 1
Onchocerca volvulus 0.0163 0.0801 1
Echinococcus multilocularis carboxylesterase 5A 0.0964 1 1
Toxoplasma gondii kinase, pfkB family protein 0.0105 0.0138 0.5
Echinococcus granulosus carboxylesterase 5A 0.0964 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0163 0.0801 0.0672
Loa Loa (eye worm) carboxylesterase 0.0163 0.0801 0.0672
Loa Loa (eye worm) hypothetical protein 0.0163 0.0801 0.0672
Onchocerca volvulus 0.0163 0.0801 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.0801 0.0672
Trypanosoma brucei adenosine kinase, putative 0.0105 0.0138 0.5
Loa Loa (eye worm) hypothetical protein 0.0964 1 1
Echinococcus multilocularis acetylcholinesterase 0.0964 1 1
Echinococcus granulosus BC026374 protein S09 family 0.0163 0.0801 0.0672
Echinococcus multilocularis acetylcholinesterase 0.0964 1 1
Echinococcus granulosus acetylcholinesterase 0.0964 1 1
Brugia malayi Choline O-acetyltransferase 0.0165 0.0829 0.0701
Brugia malayi hypothetical protein 0.0163 0.0801 0.0672
Loa Loa (eye worm) hypothetical protein 0.0163 0.0801 0.0672
Leishmania major adenosine kinase, putative 0.0105 0.0138 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0163 0.0801 0.0672
Brugia malayi Carboxylesterase family protein 0.0163 0.0801 0.0672
Loa Loa (eye worm) hypothetical protein 0.0163 0.0801 0.0672
Loa Loa (eye worm) carboxylesterase 0.0163 0.0801 0.0672
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0163 0.0801 0.0672
Schistosoma mansoni gliotactin 0.0163 0.0801 0.0672
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0964 1 1
Onchocerca volvulus 0.0163 0.0801 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0163 0.0801 0.5
Schistosoma mansoni choline o-acyltransferase 0.0165 0.0829 0.0701
Loa Loa (eye worm) hypothetical protein 0.0163 0.0801 0.0672
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0163 0.0801 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0163 0.0801 0.5
Trypanosoma brucei adenosine kinase, putative 0.0105 0.0138 0.5
Schistosoma mansoni acetylcholinesterase 0.0163 0.0801 0.0672
Trypanosoma cruzi adenosine kinase, putative 0.0105 0.0138 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0163 0.0801 0.0672
Loa Loa (eye worm) hypothetical protein 0.0165 0.0829 0.0701
Mycobacterium tuberculosis Carboxylesterase LipT 0.0163 0.0801 0.5
Echinococcus multilocularis choline O acetyltransferase 0.0165 0.0829 0.0701
Echinococcus granulosus acetylcholinesterase 0.0964 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0163 0.0801 0.0672
Loa Loa (eye worm) acetylcholinesterase 1 0.0964 1 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.0801 0.0672
Echinococcus multilocularis neuroligin 0.0163 0.0801 0.0672
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0163 0.0801 0.0672
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0163 0.0801 0.0672
Loa Loa (eye worm) hypothetical protein 0.0964 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0163 0.0801 0.5
Brugia malayi Carboxylesterase family protein 0.0163 0.0801 0.0672
Trypanosoma cruzi adenosine kinase, putative 0.0105 0.0138 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0163 0.0801 0.5
Loa Loa (eye worm) carboxylesterase 0.0964 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0163 0.0801 0.0672
Echinococcus granulosus choline O acetyltransferase 0.0165 0.0829 0.0701
Brugia malayi Carboxylesterase family protein 0.0163 0.0801 0.0672

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0013 uM Inhibitory activity against recombinant human adenosine kinase ChEMBL. 16302820
IC50 (binding) = 0.0013 uM Inhibitory activity against recombinant human adenosine kinase ChEMBL. 16302820
Inhibition (functional) = 17 % Inhibition of the licking and biting response at 20 mg/kg, po in rat by formalin paw antinociceptive assay ChEMBL. 16302820
Solubility = 17 ug ml-1 Solubility in water at pH 7.4 ChEMBL. 16302820

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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