Detailed information for compound 912881

Basic information

Technical information
  • TDR Targets ID: 912881
  • Name: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-4-morphol in-4-ylpyrazolo[4,5-e]pyrimidin-6-amine
  • MW: 377.443 | Formula: C20H23N7O
  • H donors: 2 H acceptors: 3 LogP: 2.67 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1ncc2c1nc(NCCc1c[nH]c3c1cccc3)nc2N1CCOCC1
  • InChi: 1S/C20H23N7O/c1-26-18-16(13-23-26)19(27-8-10-28-11-9-27)25-20(24-18)21-7-6-14-12-22-17-5-3-2-4-15(14)17/h2-5,12-13,22H,6-11H2,1H3,(H,21,24,25)
  • InChiKey: IQMMQBXFNFNXIC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(1H-indol-3-yl)ethyl]-1-methyl-4-morpholino-pyrazolo[4,5-e]pyrimidin-6-amine
  • N-[2-(1H-indol-3-yl)ethyl]-1-methyl-4-morpholino-6-pyrazolo[4,5-e]pyrimidinamine
  • 2-(1H-indol-3-yl)ethyl-(1-methyl-4-morpholino-pyrazolo[4,5-e]pyrimidin-6-yl)amine
  • N-[2-(1H-indol-3-yl)ethyl]-1-methyl-4-morpholin-4-yl-pyrazolo[4,5-e]pyrimidin-6-amine
  • ZINC04375084

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens eukaryotic translation initiation factor 2-alpha kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative Get druggable targets OG5_133400 All targets in OG5_133400
Plasmodium vivax serine/threonine protein kinase, putative Get druggable targets OG5_133400 All targets in OG5_133400
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_133400 All targets in OG5_133400
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_133400 All targets in OG5_133400
Leishmania donovani Eukaryotic translation initiation factor 2-alpha kinase 2 Get druggable targets OG5_133400 All targets in OG5_133400
Leishmania mexicana protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative Get druggable targets OG5_133400 All targets in OG5_133400
Trypanosoma congolense Eukaryotic translation initiation factor 2-alpha kinase 2 Get druggable targets OG5_133400 All targets in OG5_133400
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 Get druggable targets OG5_133400 All targets in OG5_133400
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 Get druggable targets OG5_133400 All targets in OG5_133400
Trypanosoma brucei gambiense protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative Get druggable targets OG5_133400 All targets in OG5_133400
Trypanosoma brucei eukaryotic translation initiation factor 2-alpha kinase 2 Get druggable targets OG5_133400 All targets in OG5_133400
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 Get druggable targets OG5_133400 All targets in OG5_133400
Leishmania braziliensis protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative Get druggable targets OG5_133400 All targets in OG5_133400
Leishmania infantum protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative Get druggable targets OG5_133400 All targets in OG5_133400
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.1165 1
Echinococcus multilocularis geminin 0.0183 1 1
Schistosoma mansoni hypothetical protein 0.0183 1 1
Plasmodium vivax serine/threonine protein kinase, putative 0.0083 0.3186 0.5
Trichomonas vaginalis STE family protein kinase 0.0083 0.3186 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1019 0.1019
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1019 0.1019
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.1165 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.1165 1
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0083 0.3186 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.1019 0.875
Loa Loa (eye worm) hypothetical protein 0.0054 0.1165 1
Leishmania major protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative 0.0083 0.3186 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1019 0.1019
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.1019 0.875
Trichomonas vaginalis AGC family protein kinase 0.0083 0.3186 0.5
Trypanosoma brucei eukaryotic translation initiation factor 2-alpha kinase 2 0.0083 0.3186 0.5
Schistosoma mansoni hypothetical protein 0.0183 1 1
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0083 0.3186 1

Activities

Activity type Activity value Assay description Source Reference
% motility reduction (functional) = 0 % Motility reduction assay in Onchocerca lienalis microfilariae WHO/TDR. No reference
% motility reduction (functional) = 100 % Motility reduction assay in Schistosoma mansoni Egyptian sambon adult worms WHO/TDR. No reference
Activity (functional) = AntiSchistosoma mansoni activity Adults: Effect at 10 uM after 48h ChEMBL. No reference
CC20 (functional) = 4.63 uM Cytotoxicity data HepG2 CC20 (uM) ChEMBL. No reference
IC50 (functional) = 2.685 ug/ml In vitro activity against Trypanosoma cruzi in human lung fibroblast measured by colorimetry after 7 days WHO/TDR. No reference
IC50 (functional) 2.685 ug/ml WHO-TDR: Chagas disease ChEMBL. No reference
IC50 3.749 ug/ml WHO-TDR: Cytotoxicity ChEMBL. No reference
IC50 (functional) = 5.131 ug/ml In vitro activity against Plasmodium falciparum measured by colorimetry after 72h WHO/TDR. No reference
IC50 (functional) 5.131 ug/ml WHO-TDR: Malaria ChEMBL. No reference
IC50 (functional) > 11.323 ug/ml In vitro activity against Trypanosoma brucei measured by florescence after 24h WHO/TDR. No reference
IC50 (functional) > 11.323 ug/ml In vitro activity against Leishmania infantum in mouse macrophages measured by cell viability after 5 days WHO/TDR. No reference
IC50 (functional) > 11.323 ug/ml WHO-TDR: Leishmaniasis ChEMBL. No reference
IC50 (functional) > 11.323 ug/ml WHO-TDR: Human African Trypanosomiasis (HAT) ChEMBL. No reference
IC50 (functional) = 0.43 uM AntiSchistosoma mansoni activity Newly Transformed Schistosomula: IC50 at 72h (uM) ChEMBL. No reference
IC50 (functional) = 3.8 uM Anti Schistosoma mansoni activity in S. mansoni Egyptian sambon adult worms WHO/TDR. No reference
IC50 (functional) = 3.8 uM WHO-TDR: Schistosomiasis ChEMBL. No reference
IC50 (binding) = 11 uM Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay ChEMBL. 21632247
Inhibition (binding) Compound was evaluated for the inhibition of human FECH at 10uM MMV_PBOX. No reference
Inhibition (functional) = 100 % WHO-TDR: Schistosomiasis ChEMBL. No reference
Inhibition (functional) = 88 uM AntiSchistosoma mansoni activity Newly Transformed Schistosomula: inhibition at 10 uM at 72h (%) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23
Schistosoma mansoni ChEMBL23
Homo sapiens ChEMBL23
Leishmania infantum ChEMBL23
Trypanosoma brucei gambiense
Plasmodium falciparum

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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