Detailed information for compound 1990996

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.457 | Formula: C22H24FN5O
  • H donors: 1 H acceptors: 3 LogP: 3.8 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1F)C(Nc1ncnc2c1CN(CC2)c1ccc(cn1)C)C
  • InChi: 1S/C22H24FN5O/c1-14-4-7-21(24-11-14)28-9-8-19-17(12-28)22(26-13-25-19)27-15(2)16-5-6-20(29-3)18(23)10-16/h4-7,10-11,13,15H,8-9,12H2,1-3H3,(H,25,26,27)
  • InChiKey: DQEIWRKPVLQBJW-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
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0047 0.0543 0.1725
Schistosoma mansoni tar DNA-binding protein 0.0048 0.0574 0.0817
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.1693 0.5462
Brugia malayi Latrophilin receptor protein 2 0.0106 0.2488 0.2488
Echinococcus multilocularis tar DNA binding protein 0.0048 0.0574 0.1734
Loa Loa (eye worm) TAR-binding protein 0.0048 0.0574 0.0531
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0065 0.1131 0.2571
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.012 0.2932 1
Echinococcus granulosus lysine specific demethylase 5A 0.0062 0.1048 0.337
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.1693 0.5462
Schistosoma mansoni jumonji/arid domain-containing protein 0.0062 0.1048 0.1548
Plasmodium vivax hypothetical protein, conserved 0.0046 0.0508 0.1604
Giardia lamblia Methionyl-tRNA synthetase 0.012 0.2932 1
Echinococcus multilocularis acetylcholinesterase 0.0116 0.2805 0.9051
Echinococcus multilocularis apoptotic protease activating factor 1 0.0044 0.0438 0.1288
Echinococcus multilocularis dna polymerase eta 0.0033 0.01 0.0179
Brugia malayi Cell death protein 3 precursor 0.009 0.1969 0.1969
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.007 0.13 0.4116
Loa Loa (eye worm) latrophilin receptor protein 2 0.0106 0.2488 0.2454
Schistosoma mansoni lipoxygenase 0.0125 0.3095 0.4708
Trypanosoma cruzi PAB1-binding protein , putative 0.0047 0.0543 0.1564
Treponema pallidum leucyl-tRNA synthetase 0.0046 0.0508 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.2805 0.2773
Loa Loa (eye worm) carboxylesterase 0.0116 0.2805 0.2773
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0124 0.3061 0.989
Echinococcus multilocularis GPCR, family 2 0.0106 0.2488 0.8011
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0336 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0047 0.0543 0.1724
Schistosoma mansoni hypothetical protein 0.0106 0.2488 0.3772
Echinococcus granulosus caspase 0.0124 0.3061 0.989
Schistosoma mansoni caspase-3 (C14 family) 0.0124 0.3061 0.4655
Trypanosoma cruzi PAB1-binding protein , putative 0.0047 0.0543 0.1564
Plasmodium falciparum methionine--tRNA ligase 0.012 0.2932 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.2488 0.2454
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.012 0.2932 1
Loa Loa (eye worm) transcription factor SMAD2 0.0258 0.744 0.7428
Loa Loa (eye worm) RNA binding protein 0.0048 0.0574 0.0531
Plasmodium falciparum ataxin-2 like protein, putative 0.0047 0.0543 0.0143
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0047 0.0543 0.1725
Loa Loa (eye worm) hypothetical protein 0.0046 0.0508 0.0465
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0047 0.0543 0.1725
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0106 0.2488 0.2488
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0048 0.0574 0.0531
Schistosoma mansoni hypothetical protein 0.0106 0.2488 0.3772
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0106 0.2488 0.8036
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0106 0.2488 0.8011
Schistosoma mansoni caspase-7 (C14 family) 0.0124 0.3061 0.4655
Schistosoma mansoni DNA polymerase eta 0.0033 0.01 0.0084
Loa Loa (eye worm) hypothetical protein 0.0047 0.0543 0.05
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0047 0.0543 0.0543
Brugia malayi Carboxylesterase family protein 0.0116 0.2805 0.2805
Echinococcus granulosus dna polymerase eta 0.0033 0.01 0.03
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.007 0.13 0.1938
Leishmania major leucyl-tRNA synthetase, putative 0.0046 0.0508 0.1442
Schistosoma mansoni tar DNA-binding protein 0.0048 0.0574 0.0817
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0046 0.0508 0.1518
Echinococcus granulosus tar DNA binding protein 0.0048 0.0574 0.1836
Echinococcus multilocularis caspase 0.0124 0.3061 0.9889
Onchocerca volvulus 0.0074 0.1435 0.194
Plasmodium falciparum ataxin-2 like protein, putative 0.0047 0.0543 0.0143
Trypanosoma cruzi metacaspase 5, putative 0.0047 0.0543 0.1565
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.1693 0.5405
Echinococcus granulosus carboxylesterase 5A 0.0116 0.2805 0.9063
Brugia malayi hypothetical protein 0.025 0.7187 0.7187
Plasmodium vivax methionine--tRNA ligase, putative 0.012 0.2932 1
Plasmodium falciparum metacaspase-like protein 0.0047 0.0543 0.0144
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0046 0.0508 0.1623
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0125 0.3095 1
Echinococcus multilocularis caspase 3 0.0077 0.1529 0.4867
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.012 0.2932 1
Echinococcus multilocularis acetylcholinesterase 0.0116 0.2805 0.9051
Loa Loa (eye worm) MH2 domain-containing protein 0.0258 0.744 0.7428
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0106 0.2488 0.8011
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.1131 0.1131
Brugia malayi hypothetical protein 0.0044 0.0438 0.0438
Schistosoma mansoni P2X receptor subunit 0.0082 0.1693 0.2545
Mycobacterium ulcerans methionyl-tRNA synthetase 0.012 0.2932 1
Treponema pallidum methionyl-tRNA synthetase 0.0046 0.0508 0.5
Plasmodium vivax metacaspase 1, putative 0.0047 0.0543 0.1725
Schistosoma mansoni hypothetical protein 0.0106 0.2488 0.3772
Echinococcus multilocularis carboxylesterase 5A 0.0116 0.2805 0.9051
Leishmania major methionyl-tRNA synthetase, putative 0.012 0.2932 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0124 0.3061 0.9889
Loa Loa (eye worm) tyrosyl-tRNA synthetase 0.0074 0.1435 0.1397
Brugia malayi Calcitonin receptor-like protein seb-1 0.0336 1 1
Brugia malayi MH2 domain containing protein 0.0258 0.744 0.744
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0106 0.2488 0.8036
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0046 0.0508 0.5
Loa Loa (eye worm) hypothetical protein 0.0336 1 1
Trichomonas vaginalis set domain proteins, putative 0.0251 0.7212 1
Trypanosoma cruzi metacaspase, putative 0.0047 0.0543 0.1565
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.0864 0.0823
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0065 0.1131 0.3641
Loa Loa (eye worm) hypothetical protein 0.025 0.7187 0.7174
Trypanosoma brucei metacaspase 5, putative 0.0047 0.0543 0.1565
Schistosoma mansoni tar DNA-binding protein 0.0048 0.0574 0.0817
Plasmodium vivax methionine--tRNA ligase, putative 0.0046 0.0508 0.1604
Brugia malayi Pre-SET motif family protein 0.022 0.6217 0.6217
Schistosoma mansoni methionine-tRNA synthetase 0.012 0.2932 0.4457
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0062 0.1048 0.3288
Brugia malayi RNA recognition motif domain containing protein 0.0048 0.0574 0.0574
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.007 0.13 0.4188
Toxoplasma gondii methionyl-tRNA synthetase 0.012 0.2932 1
Schistosoma mansoni hypothetical protein 0.023 0.6523 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.007 0.13 0.4116
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.007 0.13 0.1938
Brugia malayi latrophilin 2 splice variant baaae 0.023 0.6523 0.6523
Echinococcus granulosus caspase 3 0.0077 0.1529 0.493
Schistosoma mansoni P2X receptor subunit 0.0082 0.1693 0.2545
Brugia malayi Pre-SET motif family protein 0.0032 0.0045 0.0045
Brugia malayi protein ZK524.3 0.0046 0.0508 0.0508
Schistosoma mansoni hypothetical protein 0.0106 0.2488 0.3772
Loa Loa (eye worm) hypothetical protein 0.0044 0.0438 0.0395
Trypanosoma brucei metacaspase MCA2 0.0047 0.0543 0.1565
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.1048 0.1007
Chlamydia trachomatis methionine--tRNA ligase 0.0046 0.0508 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.1969 0.1933
Echinococcus granulosus GPCR family 2 0.0106 0.2488 0.8036
Trypanosoma cruzi metacaspase, putative 0.0047 0.0543 0.1565
Schistosoma mansoni leucyl-tRNA synthetase 0.0046 0.0508 0.0715
Toxoplasma gondii tRNA ligases class I (M) protein 0.0046 0.0508 0.1604
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0045 0.0123
Onchocerca volvulus 0.0044 0.0438 0.0548
Schistosoma mansoni jumonji domain containing protein 0.0062 0.1048 0.1548
Loa Loa (eye worm) hypothetical protein 0.0047 0.0543 0.05
Brugia malayi RNA binding protein 0.0048 0.0574 0.0574
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0065 0.1131 0.3562
Onchocerca volvulus 0.025 0.7187 0.9964
Leishmania major metacaspase, putative 0.0047 0.0543 0.1565
Echinococcus multilocularis lysine specific demethylase 5A 0.0062 0.1048 0.3288
Echinococcus multilocularis methionine tRNA synthetase 0.012 0.2932 0.9466
Trypanosoma brucei metacaspase 0.0047 0.0543 0.1565
Brugia malayi TAR-binding protein 0.0048 0.0574 0.0574
Trypanosoma cruzi metacaspase, putative 0.0047 0.0543 0.1565
Schistosoma mansoni P2X receptor subunit 0.0082 0.1693 0.2545
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.012 0.2932 0.5
Trypanosoma brucei metacaspase MCA3 0.0047 0.0543 0.1565
Plasmodium vivax ataxin-2 like protein, putative 0.0047 0.0543 0.1724
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.1693 0.5462
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0116 0.2805 0.4261
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.1693 0.5405
Schistosoma mansoni jumonji/arid domain-containing protein 0.0062 0.1048 0.1548
Loa Loa (eye worm) hypothetical protein 0.0046 0.0508 0.0465
Loa Loa (eye worm) hypothetical protein 0.023 0.6523 0.6507
Schistosoma mansoni tar DNA-binding protein 0.0048 0.0574 0.0817
Schistosoma mansoni hypothetical protein 0.0044 0.0438 0.0606
Brugia malayi methionyl-tRNA synthetase 0.012 0.2932 0.2932
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.007 0.13 0.1938
Schistosoma mansoni methionine-tRNA synthetase 0.0046 0.0508 0.0715
Onchocerca volvulus 0.0251 0.7212 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0065 0.1131 0.1677
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.007 0.13 0.13
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0125 0.3095 1
Trypanosoma brucei PAB1-binding protein , putative 0.0047 0.0543 0.1564
Echinococcus granulosus acetylcholinesterase 0.0116 0.2805 0.9063
Loa Loa (eye worm) hypothetical protein 0.0046 0.0508 0.0465
Brugia malayi jmjC domain containing protein 0.0062 0.1048 0.1048
Plasmodium falciparum metacaspase 1 0.0047 0.0543 0.0144
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.1693 0.5405
Trypanosoma cruzi metacaspase, putative 0.0047 0.0543 0.1565
Echinococcus granulosus methionine tRNA synthetase 0.012 0.2932 0.9473
Echinococcus granulosus acetylcholinesterase 0.0116 0.2805 0.9063
Brugia malayi Carboxylesterase family protein 0.0116 0.2805 0.2805
Onchocerca volvulus Cell death protein 3 homolog 0.009 0.1969 0.2685
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.012 0.2932 1
Brugia malayi ImpB/MucB/SamB family protein 0.0033 0.01 0.01
Schistosoma mansoni caspase-7 (C14 family) 0.009 0.1969 0.2971
Trypanosoma brucei Metacaspase-4 0.0047 0.0543 0.1565
Echinococcus multilocularis caspase 8 0.0047 0.0543 0.1633
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.007 0.13 0.4188
Plasmodium vivax hypothetical protein, conserved 0.0047 0.0543 0.1725
Schistosoma mansoni P2X receptor subunit 0.0082 0.1693 0.2545
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0065 0.1131 0.2571
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.007 0.13 0.1261
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.012 0.2932 0.3582
Echinococcus multilocularis leucyl tRNA synthetase 0.0046 0.0508 0.1518
Echinococcus granulosus caspase 8 0.0047 0.0543 0.1736
Schistosoma mansoni tar DNA-binding protein 0.0048 0.0574 0.0817
Brugia malayi hypothetical protein 0.0047 0.0543 0.0543
Echinococcus multilocularis caspase 2 0.009 0.1969 0.631
Echinococcus granulosus apoptotic protease activating factor 1 0.0044 0.0438 0.1395
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0047 0.0543 0.0769
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0065 0.1131 0.3643
Schistosoma mansoni lipoxygenase 0.0087 0.1866 0.2811
Leishmania major hypothetical protein, conserved 0.0047 0.0543 0.1564
Loa Loa (eye worm) acetylcholinesterase 1 0.0116 0.2805 0.2773
Echinococcus granulosus caspase 2 0.009 0.1969 0.6355
Chlamydia trachomatis leucine--tRNA ligase 0.0046 0.0508 0.5
Trypanosoma cruzi metacaspase 5, putative 0.0047 0.0543 0.1565
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.022 0.6217 0.62
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0062 0.1048 0.337
Loa Loa (eye worm) hypothetical protein 0.0116 0.2805 0.2773
Brugia malayi methionyl-tRNA synthetase 0.0046 0.0508 0.0508
Loa Loa (eye worm) methionyl-tRNA synthetase 0.012 0.2932 0.29
Brugia malayi jmjC domain containing protein 0.0062 0.1048 0.1048
Loa Loa (eye worm) hypothetical protein 0.0033 0.01 0.0055

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 80 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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