Detailed information for compound 994954

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 512.388 | Formula: C20H29IN6O2
  • H donors: 3 H acceptors: 2 LogP: 2.83 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(C(C)C)c(cc1I)Oc1cnc(nc1N)NCCN1CCNCC1
  • InChi: 1S/C20H29IN6O2/c1-13(2)14-10-17(28-3)15(21)11-16(14)29-18-12-25-20(26-19(18)22)24-6-9-27-7-4-23-5-8-27/h10-13,23H,4-9H2,1-3H3,(H3,22,24,25,26)
  • InChiKey: XSLRIMWVCONACE-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 purinergic receptor P2X, ligand-gated ion channel, 2 Starlite/ChEMBL References
Homo sapiens purinergic receptor P2X, ligand-gated ion channel, 3 References
Rattus norvegicus P2X purinoceptor 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus p2X purinoceptor 4 P2X purinoceptor 3   397 aa 447 aa 26.8 %
Schistosoma japonicum ko:K00599 protein arginine N-methyltransferase 5 [EC:2.1.1.-], putative P2X purinoceptor 3   397 aa 398 aa 25.6 %
Echinococcus granulosus p2X purinoceptor 4 purinergic receptor P2X, ligand-gated ion channel, 2 370 aa 409 aa 29.1 %
Echinococcus multilocularis p2X purinoceptor 4 P2X purinoceptor 3   397 aa 387 aa 36.7 %
Dictyostelium discoideum hypothetical protein P2X purinoceptor 3   397 aa 383 aa 19.1 %
Schistosoma japonicum ko:K05218 purinergic receptor P2X, ligand-gated ion channel 4, putative P2X purinoceptor 3   397 aa 399 aa 38.3 %
Schistosoma japonicum ko:K05218 purinergic receptor P2X, ligand-gated ion channel 4, putative P2X purinoceptor 3   397 aa 375 aa 40.3 %
Schistosoma mansoni P2X receptor subunit P2X purinoceptor 3   397 aa 371 aa 41.0 %
Echinococcus granulosus p2X purinoceptor 4 P2X purinoceptor 3   397 aa 385 aa 37.4 %
Echinococcus granulosus p2X purinoceptor 4 purinergic receptor P2X, ligand-gated ion channel, 3 397 aa 383 aa 37.1 %
Echinococcus granulosus p2X purinoceptor 4 P2X purinoceptor 3   397 aa 387 aa 37.0 %
Schistosoma japonicum ko:K05218 purinergic receptor P2X, ligand-gated ion channel 4, putative P2X purinoceptor 3   397 aa 403 aa 37.0 %
Echinococcus multilocularis p2X purinoceptor 4 P2X purinoceptor 3   397 aa 451 aa 26.2 %
Echinococcus multilocularis p2X purinoceptor 4 P2X purinoceptor 3   397 aa 385 aa 37.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0195 0.2751 1
Loa Loa (eye worm) hypothetical protein 0.036 0.5712 0.5712
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0145 0.1865 0.5087
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0195 0.2751 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0128 0.1565 1
Schistosoma mansoni P2X receptor subunit 0.0246 0.3666 0.7516
Trypanosoma brucei PAB1-binding protein , putative 0.0128 0.1565 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0145 0.1865 0.5087
Schistosoma mansoni hypothetical protein 0.0314 0.4878 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0128 0.1565 1
Loa Loa (eye worm) hypothetical protein 0.0314 0.4878 0.4878
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0058 0.0299 0.0815
Loa Loa (eye worm) isocitrate dehydrogenase 0.0081 0.0719 0.0719
Loa Loa (eye worm) transcription factor SMAD2 0.06 1 1
Brugia malayi Isocitrate dehydrogenase 0.0081 0.0719 0.0719
Schistosoma mansoni hypothetical protein 0.0058 0.0299 0.0613
Schistosoma mansoni hypothetical protein 0.0145 0.1865 0.3823
Echinococcus multilocularis GPCR, family 2 0.0145 0.1865 0.5087
Brugia malayi Calcitonin receptor-like protein seb-1 0.0459 0.7474 0.7474
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0081 0.0719 0.3083
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0081 0.0719 0.3083
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0459 0.7474 0.7474
Loa Loa (eye worm) MH2 domain-containing protein 0.06 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0195 0.2751 1
Brugia malayi Latrophilin receptor protein 2 0.0145 0.1865 0.1865
Brugia malayi hypothetical protein 0.0128 0.1565 0.1565
Schistosoma mansoni hypothetical protein 0.0145 0.1865 0.3823
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.036 0.5712 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0081 0.0719 0.3083
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0195 0.2751 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0145 0.1865 0.1865
Echinococcus granulosus p2X purinoceptor 4 0.0246 0.3666 1
Echinococcus multilocularis p2X purinoceptor 4 0.0246 0.3666 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0128 0.1565 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0128 0.1565 1
Leishmania major hypothetical protein, conserved 0.0128 0.1565 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0195 0.2751 1
Echinococcus multilocularis p2X purinoceptor 4 0.0246 0.3666 1
Schistosoma mansoni P2X receptor subunit 0.0246 0.3666 0.7516
Schistosoma mansoni hypothetical protein 0.0145 0.1865 0.3823
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0081 0.0719 0.3083
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0135 0.1677 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0081 0.0719 0.1962
Schistosoma mansoni hypothetical protein 0.0145 0.1865 0.3823
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0195 0.2751 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0081 0.0719 0.1474
Echinococcus granulosus GPCR family 2 0.0145 0.1865 0.5087
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0195 0.2751 0.5
Brugia malayi isocitrate dehydrogenase 0.0081 0.0719 0.0719
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0195 0.2751 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0459 0.7474 0.7474
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0081 0.0719 0.1962
Echinococcus multilocularis p2X purinoceptor 4 0.0246 0.3666 1
Echinococcus granulosus p2X purinoceptor 4 0.0246 0.3666 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0081 0.0719 0.1962
Brugia malayi hypothetical protein 0.0083 0.0751 0.0751
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0195 0.2751 0.2751
Schistosoma mansoni P2X receptor subunit 0.0246 0.3666 0.7516
Loa Loa (eye worm) hypothetical protein 0.0459 0.7474 0.7474
Loa Loa (eye worm) hypothetical protein 0.0145 0.1865 0.1865
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0081 0.0719 0.1962
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0195 0.2751 0.5
Schistosoma mansoni P2X receptor subunit 0.0246 0.3666 0.7516
Echinococcus multilocularis isocitrate dehydrogenase 0.0081 0.0719 0.1962
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0145 0.1865 0.5087
Echinococcus granulosus p2X purinoceptor 4 0.0246 0.3666 1
Brugia malayi N-terminal motif family protein 0.036 0.5712 0.5712
Toxoplasma gondii LsmAD domain-containing protein 0.0128 0.1565 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.1565 0.1565
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0195 0.2751 0.2751
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0145 0.1865 0.1865
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0081 0.0719 0.3083
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0081 0.0719 0.1962
Plasmodium vivax ataxin-2 like protein, putative 0.0128 0.1565 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0145 0.1865 0.5087
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0195 0.2751 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0058 0.0299 0.0815
Brugia malayi latrophilin 2 splice variant baaae 0.0314 0.4878 0.4878

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6.6 Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR ChEMBL. 19231178
IC50 (functional) = 7.2 Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR ChEMBL. 19231178

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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