Detailed information for compound 994319

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 485.319 | Formula: C18H24IN5O3
  • H donors: 3 H acceptors: 3 LogP: 2.76 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(C(C)C)c(cc1I)Oc1cnc(nc1N)NCCNC(=O)C
  • InChi: 1S/C18H24IN5O3/c1-10(2)12-7-15(26-4)13(19)8-14(12)27-16-9-23-18(24-17(16)20)22-6-5-21-11(3)25/h7-10H,5-6H2,1-4H3,(H,21,25)(H3,20,22,23,24)
  • InChiKey: GGWJLMLTKXSELO-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
Rattus norvegicus P2X purinoceptor 3 Starlite/ChEMBL References
Homo sapiens purinergic receptor P2X, ligand-gated ion channel, 3 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 multilocularis p2X purinoceptor 4 P2X purinoceptor 3   397 aa 385 aa 37.1 %
Dictyostelium discoideum hypothetical protein P2X purinoceptor 3   397 aa 383 aa 19.1 %
Echinococcus granulosus p2X purinoceptor 4 P2X purinoceptor 3   397 aa 385 aa 37.4 %
Schistosoma japonicum ko:K05218 purinergic receptor P2X, ligand-gated ion channel 4, putative P2X purinoceptor 3   397 aa 375 aa 40.3 %
Schistosoma japonicum ko:K05218 purinergic receptor P2X, ligand-gated ion channel 4, putative P2X purinoceptor 3   397 aa 403 aa 37.0 %
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 %
Echinococcus multilocularis p2X purinoceptor 4 P2X purinoceptor 3   397 aa 451 aa 26.2 %
Echinococcus granulosus p2X purinoceptor 4 P2X purinoceptor 3   397 aa 447 aa 26.8 %
Echinococcus granulosus p2X purinoceptor 4 purinergic receptor P2X, ligand-gated ion channel, 3 397 aa 383 aa 37.1 %
Schistosoma japonicum ko:K00599 protein arginine N-methyltransferase 5 [EC:2.1.1.-], putative P2X purinoceptor 3   397 aa 398 aa 25.6 %
Schistosoma mansoni P2X receptor subunit P2X purinoceptor 3   397 aa 371 aa 41.0 %
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 399 aa 38.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus p2X purinoceptor 4 0.0246 0.0682 0.0682
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0229 0 0.5
Treponema pallidum adenosine deaminase 0.0477 1 0.5
Plasmodium vivax adenosine deaminase, putative 0.0477 1 1
Loa Loa (eye worm) hypothetical protein 0.0477 1 1
Onchocerca volvulus Adenosine deaminase homolog 0.0477 1 1
Leishmania major adenine aminohydrolase 0.0477 1 1
Echinococcus granulosus p2X purinoceptor 4 0.0246 0.0682 0.0682
Echinococcus multilocularis p2X purinoceptor 4 0.0246 0.0682 0.0682
Loa Loa (eye worm) hypothetical protein 0.0302 0.2937 0.2937
Schistosoma mansoni adenosine deaminase-related 0.0477 1 1
Trypanosoma brucei AMP deaminase, putative 0.0229 0 0.5
Trypanosoma brucei AMP deaminase, putative 0.0229 0 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.0477 1 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0477 1 1
Schistosoma mansoni P2X receptor subunit 0.0246 0.0682 0.0682
Loa Loa (eye worm) hypothetical protein 0.0302 0.2937 0.2937
Loa Loa (eye worm) hypothetical protein 0.0302 0.2937 0.2937
Echinococcus multilocularis p2X purinoceptor 4 0.0246 0.0682 0.0682
Trypanosoma cruzi AMP deaminase, putative 0.0229 0 0.5
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0477 1 0.5
Trypanosoma brucei AMP deaminase, putative 0.0229 0 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0477 1 1
Schistosoma mansoni adenosine deaminase 0.0477 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0229 0 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0246 0.0682 0.0682
Entamoeba histolytica adenosine deaminase, putative 0.0477 1 1
Loa Loa (eye worm) hypothetical protein 0.0302 0.2937 0.2937
Trypanosoma cruzi AMP deaminase, putative 0.0229 0 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0246 0.0682 0.0682
Echinococcus granulosus adenosine deaminase 0.0477 1 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0477 1 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.0477 1 0.5
Schistosoma mansoni P2X receptor subunit 0.0246 0.0682 0.0682
Plasmodium falciparum adenosine deaminase 0.0477 1 1
Echinococcus multilocularis adenosine deaminase 0.0477 1 1
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0229 0 0.5
Schistosoma mansoni P2X receptor subunit 0.0246 0.0682 0.0682
Entamoeba histolytica adenosine deaminase, putative 0.0477 1 1
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0229 0 0.5
Mycobacterium ulcerans adenosine deaminase 0.0477 1 0.5
Schistosoma mansoni P2X receptor subunit 0.0246 0.0682 0.0682
Trypanosoma cruzi AMP deaminase, putative 0.0229 0 0.5
Trypanosoma cruzi AMP deaminase, putative 0.0229 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.4 Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR ChEMBL. 19231178
IC50 (functional) = 8 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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