Detailed information for compound 1990999

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 424.337 | Formula: C21H22BrN5
  • H donors: 1 H acceptors: 3 LogP: 4.42 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)C(Nc1ncnc2c1CN(CC2)c1ccc(cn1)C)C
  • InChi: 1S/C21H22BrN5/c1-14-3-8-20(23-11-14)27-10-9-19-18(12-27)21(25-13-24-19)26-15(2)16-4-6-17(22)7-5-16/h3-8,11,13,15H,9-10,12H2,1-2H3,(H,24,25,26)
  • InChiKey: YVOGFFAHHJCXSZ-UHFFFAOYSA-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 purinergic receptor P2X, ligand-gated ion channel, 3 Starlite/ChEMBL No 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 purinergic receptor P2X, ligand-gated ion channel, 3 397 aa 383 aa 37.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis leucyl tRNA synthetase 0.0056 0.1174 0.2756
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0086 0.2183 0.3366
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0056 0.1174 0.2756
Plasmodium falciparum methionine--tRNA ligase 0.0147 0.4261 1
Loa Loa (eye worm) hypothetical protein 0.0312 0.9827 0.9827
Echinococcus multilocularis tar DNA binding protein 0.0059 0.1258 0.2953
Loa Loa (eye worm) TAR-binding protein 0.0059 0.1258 0.1258
Onchocerca volvulus 0.0091 0.2355 0.5
Leishmania major methionyl-tRNA synthetase, putative 0.0147 0.4261 1
Mycobacterium ulcerans methionyl-tRNA synthetase 0.0147 0.4261 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0099 0.2609 0.2609
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.2044 0.4798
Trypanosoma cruzi DNA polymerase eta, putative 0.0041 0.0654 0.1025
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0086 0.2183 0.5123
Plasmodium vivax methionine--tRNA ligase, putative 0.0147 0.4261 1
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.0147 0.4261 1
Treponema pallidum methionyl-tRNA synthetase 0.0056 0.1174 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0086 0.2183 0.2183
Loa Loa (eye worm) hypothetical protein 0.0056 0.1174 0.1174
Schistosoma mansoni methionine-tRNA synthetase 0.0056 0.1174 0.1811
Echinococcus granulosus GPCR family 2 0.0099 0.2609 0.6124
Brugia malayi methionyl-tRNA synthetase 0.0056 0.1174 0.1174
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0099 0.2609 0.6124
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0099 0.2609 0.6124
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.2044 0.4798
Schistosoma mansoni P2X receptor subunit 0.0082 0.2044 0.3152
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0056 0.1174 0.2756
Brugia malayi TAR-binding protein 0.0059 0.1258 0.1258
Giardia lamblia Methionyl-tRNA synthetase 0.0147 0.4261 1
Schistosoma mansoni tar DNA-binding protein 0.0059 0.1258 0.194
Leishmania major DNA polymerase eta, putative 0.0041 0.0654 0.1025
Schistosoma mansoni P2X receptor subunit 0.0082 0.2044 0.3152
Schistosoma mansoni tar DNA-binding protein 0.0059 0.1258 0.194
Schistosoma mansoni methionine-tRNA synthetase 0.0147 0.4261 0.6569
Loa Loa (eye worm) tyrosyl-tRNA synthetase 0.0091 0.2355 0.2355
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0086 0.2183 0.3366
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0059 0.1258 0.1258
Loa Loa (eye worm) hypothetical protein 0.0056 0.1174 0.1174
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.2044 0.4798
Schistosoma mansoni tar DNA-binding protein 0.0059 0.1258 0.194
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0086 0.2183 0.3366
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0312 0.9827 0.9827
Schistosoma mansoni hypothetical protein 0.0099 0.2609 0.4023
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0312 0.9827 0.9827
Loa Loa (eye worm) hypothetical protein 0.0041 0.0654 0.0654
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0086 0.2183 0.5123
Loa Loa (eye worm) hypothetical protein 0.0056 0.1174 0.1174
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.0147 0.4261 1
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0056 0.1174 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0317 1 1
Schistosoma mansoni P2X receptor subunit 0.0082 0.2044 0.3152
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.0147 0.4261 0.5
Schistosoma mansoni hypothetical protein 0.0099 0.2609 0.4023
Schistosoma mansoni hypothetical protein 0.0213 0.6486 1
Schistosoma mansoni leucyl-tRNA synthetase 0.0056 0.1174 0.1811
Schistosoma mansoni P2X receptor subunit 0.0082 0.2044 0.3152
Brugia malayi ImpB/MucB/SamB family protein 0.0041 0.0654 0.0654
Echinococcus granulosus tar DNA binding protein 0.0059 0.1258 0.2953
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0099 0.2609 0.2609
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0086 0.2183 0.5123
Echinococcus multilocularis dna polymerase eta 0.0041 0.0654 0.1536
Loa Loa (eye worm) methionyl-tRNA synthetase 0.0147 0.4261 0.4261
Echinococcus multilocularis methionine tRNA synthetase 0.0147 0.4261 1
Brugia malayi latrophilin 2 splice variant baaae 0.0213 0.6486 0.6486
Schistosoma mansoni tar DNA-binding protein 0.0059 0.1258 0.194
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.2044 0.4798
Brugia malayi protein ZK524.3 0.0056 0.1174 0.1174
Treponema pallidum leucyl-tRNA synthetase 0.0056 0.1174 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0312 0.9827 0.9827
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0086 0.2183 0.2183
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0099 0.2609 0.6124
Brugia malayi RNA recognition motif domain containing protein 0.0059 0.1258 0.1258
Toxoplasma gondii tRNA ligases class I (M) protein 0.0056 0.1174 0.2319
Leishmania major leucyl-tRNA synthetase, putative 0.0056 0.1174 0.2319
Loa Loa (eye worm) RNA binding protein 0.0059 0.1258 0.1258
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.2044 0.4798
Schistosoma mansoni hypothetical protein 0.0099 0.2609 0.4023
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.0147 0.4261 1
Toxoplasma gondii methionyl-tRNA synthetase 0.0147 0.4261 1
Chlamydia trachomatis leucine--tRNA ligase 0.0056 0.1174 0.5
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.0147 0.4261 0.5
Brugia malayi Latrophilin receptor protein 2 0.0099 0.2609 0.2609
Echinococcus multilocularis GPCR, family 2 0.0099 0.2609 0.6124
Echinococcus granulosus methionine tRNA synthetase 0.0147 0.4261 1
Schistosoma mansoni DNA polymerase eta 0.0041 0.0654 0.1009
Brugia malayi methionyl-tRNA synthetase 0.0147 0.4261 0.4261
Loa Loa (eye worm) hypothetical protein 0.0213 0.6486 0.6486
Brugia malayi RNA binding protein 0.0059 0.1258 0.1258
Echinococcus granulosus dna polymerase eta 0.0041 0.0654 0.1536
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0099 0.2609 0.6124
Schistosoma mansoni hypothetical protein 0.0099 0.2609 0.4023
Chlamydia trachomatis methionine--tRNA ligase 0.0056 0.1174 0.5
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0147 0.4261 0.5
Loa Loa (eye worm) hypothetical protein 0.0099 0.2609 0.2609
Schistosoma mansoni tar DNA-binding protein 0.0059 0.1258 0.194
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.2044 0.4798
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0086 0.2183 0.5123
Loa Loa (eye worm) MH2 domain-containing protein 0.0317 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 212 nM BindingDB_Patents: Binding Assay. The purinergic receptors P2X2 and P2X3 are expressed in a variety of tissues including various sensory and sympathetic ganglia, such as the dorsal root (DRG), nodose (ND), trigeminal (TG), and superior cervical ganglia (SCG) and also in smooth muscle cells (Burnstock, Trends Pharmacol. Sci. 27:166-76, 2006). In several regions, P2X2 and P2X3 receptors are coexpressed and functional studies have demonstrated the presence of heteromeric P2X2/3 receptors whose properties differ from those of either homomeric receptor. In addition, chimeric P2X2/3 receptors, containing the N-terminal cytoplasmic domain of P2X2 fused to the first transmembrane domain of P2X3 have been described; these chimeric channels retain the pharmacological profile of homomeric P2X3 receptors. 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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