Detailed information for compound 1101189

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.388 | Formula: C18H18F3N9O5
  • H donors: 6 H acceptors: 7 LogP: 0.43 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]1OC([C@@H]([C@@H]1O)O)n1cnc2c1nc(/N=N/NC(=O)Nc1cccc(c1)C(F)(F)F)nc2N
  • InChi: 1S/C18H18F3N9O5/c19-18(20,21)7-2-1-3-8(4-7)24-17(34)28-29-27-16-25-13(22)10-14(26-16)30(6-23-10)15-12(33)11(32)9(5-31)35-15/h1-4,6,9,11-12,15,31-33H,5H2,(H4,22,24,25,26,27,28,34)/t9-,11-,12-,15?/m1/s1
  • InChiKey: NIJHCHQAXCSLGV-FJFSNTMWSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus granulosus GPCR family 2 0.0018 0.0102 0.0084
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0018 0.0018
Schistosoma mansoni nuclear hormone receptor 0.001 0.0018 0.0018
Entamoeba histolytica elongation factor-2 kinase, putative 0.0013 0.005 0.5
Schistosoma mansoni cpg binding protein 0.0061 0.0608 0.0608
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0059 1
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0059 1
Plasmodium falciparum von Willebrand factor A domain-related protein 0.0013 0.005 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.005 0.0214
Brugia malayi Cache domain containing protein 0.0143 0.1546 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0061 0.0608 0.386
Schistosoma mansoni lamin 0.003 0.0246 0.0246
Brugia malayi von Willebrand Factor 0.0013 0.005 0.0214
Loa Loa (eye worm) hypothetical protein 0.003 0.0246 0.1494
Echinococcus multilocularis GPCR, family 2 0.0018 0.0102 0.0084
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.0059 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0102 0.0084
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0018 0.0018
Onchocerca volvulus 0.0013 0.005 0.0554
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0014 0.0059 1
Brugia malayi Zona pellucida-like domain containing protein 0.0013 0.005 0.0214
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.0059 1
Onchocerca volvulus 0.0013 0.005 0.0554
Brugia malayi Immunoglobulin I-set domain containing protein 0.0013 0.005 0.0214
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0019 0.0118 0.01
Mycobacterium ulcerans aldehyde dehydrogenase 0.013 0.1398 0.5
Echinococcus granulosus voltage dependent calcium channel subunit 0.071 0.8082 0.8079
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0541 0.3424
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0541 0.3424
Echinococcus granulosus lamin dm0 0.003 0.0246 0.0229
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0059 1
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0323 0.3621 0.3609
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0015 0.0074 0.0057
Loa Loa (eye worm) hypothetical protein 0.0013 0.005 0.0214
Onchocerca volvulus 0.0061 0.0608 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.006 0.0275
Schistosoma mansoni coup transcription factor 0.001 0.0018 0.0018
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0018 0.0018
Plasmodium vivax dynein-related AAA-type ATPase, putative 0.0013 0.005 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.005 0.0214
Loa Loa (eye worm) hypothetical protein 0.0015 0.0066 0.0317
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0018 0.0018
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0018 0.0018
Schistosoma mansoni hypothetical protein 0.0018 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.0013 0.005 0.0214
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0014 0.0059 1
Brugia malayi von Willebrand factor type A domain containing protein 0.0013 0.005 0.0214
Plasmodium vivax von Willebrand factor A domain-related protein, putative 0.0013 0.005 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.005 0.0214
Loa Loa (eye worm) hypothetical protein 0.003 0.024 0.1452
Loa Loa (eye worm) hypothetical protein 0.0014 0.006 0.0275
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.013 0.1398 0.5
Plasmodium falciparum thrombospondin-related anonymous protein 0.0013 0.005 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0019 0.0118 0.01
Echinococcus granulosus lamin 0.003 0.0246 0.0229
Echinococcus multilocularis collagen alpha 1(VII) chain 0.0013 0.005 0.0033
Loa Loa (eye worm) hypothetical protein 0.0013 0.005 0.0214
Schistosoma mansoni aldehyde dehydrogenase 0.013 0.1398 0.1398
Onchocerca volvulus 0.0013 0.005 0.0554
Loa Loa (eye worm) von Willebrand factor domain-containing protein 0.0013 0.005 0.0214
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0059 1
Schistosoma mansoni thyroid hormone receptor 0.001 0.0018 0.0018
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0018 0.0018
Mycobacterium ulcerans aldehyde dehydrogenase 0.013 0.1398 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.005 0.0214
Schistosoma mansoni intermediate filament proteins 0.003 0.0246 0.0246
Loa Loa (eye worm) CUTiclin family member 0.0013 0.005 0.0214
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0059 1
Schistosoma mansoni lamin 0.003 0.0246 0.0246
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0015 0.0074 0.0057
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0015 0.0074 0.0074
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.031 0.3469 0.3469
Echinococcus multilocularis lamin 0.003 0.0246 0.0229
Mycobacterium ulcerans aldehyde dehydrogenase 0.013 0.1398 0.5
Brugia malayi von Willebrand factor type A domain containing protein 0.0013 0.005 0.0214
Schistosoma mansoni hypothetical protein 0.0876 1 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.0066 0.0049
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0059 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0102 0.055
Loa Loa (eye worm) hypothetical protein 0.0038 0.0338 0.2093
Schistosoma mansoni hypothetical protein 0.0018 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.0013 0.005 0.0214
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.0066 0.0049
Schistosoma mansoni hypothetical protein 0.0018 0.0102 0.0102
Brugia malayi cytoplasmic intermediate filament protein 0.0016 0.0085 0.0438
Loa Loa (eye worm) hypothetical protein 0.0013 0.005 0.0214
Echinococcus granulosus intermediate filament protein 0.003 0.0246 0.0229
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0541 0.3424
Loa Loa (eye worm) hypothetical protein 0.0143 0.1546 1
Schistosoma mansoni hypothetical protein 0.0038 0.0338 0.0338
Loa Loa (eye worm) von Willebrand factor type A domain-containing protein 0.0013 0.005 0.0214
Schistosoma mansoni hypothetical protein 0.0013 0.005 0.005
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.013 0.1398 0.1383
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.0059 1
Brugia malayi von Willebrand factor type A domain containing protein 0.0013 0.005 0.0214
Echinococcus granulosus collagen alpha 1VII chain 0.0013 0.005 0.0033
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0102 0.0084
Onchocerca volvulus 0.0013 0.005 0.0554
Brugia malayi von Willebrand factor type A domain containing protein 0.0013 0.005 0.0214
Onchocerca volvulus 0.003 0.0246 0.387
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0015 0.0074 0.0057
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0018 0.0018
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0059 1
Onchocerca volvulus 0.003 0.0246 0.387
Brugia malayi von Willebrand factor type A domain containing protein 0.0013 0.005 0.0214
Brugia malayi CXXC zinc finger family protein 0.0061 0.0608 0.386
Brugia malayi intermediate filament protein 0.003 0.0246 0.1494
Entamoeba histolytica hypothetical protein, conserved 0.0013 0.005 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.0059 1
Trichomonas vaginalis helicase, putative 0.0014 0.0059 1
Echinococcus multilocularis musashi 0.003 0.0246 0.0229
Schistosoma mansoni hypothetical protein 0.0167 0.1821 0.1821
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.013 0.1398 0.5
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0102 0.055
Entamoeba histolytica hypothetical protein 0.0013 0.005 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.0059 1
Plasmodium falciparum circumsporozoite- and TRAP-related protein 0.0013 0.005 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0018 0.0018
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0102 0.0084
Toxoplasma gondii aldehyde dehydrogenase 0.013 0.1398 1
Treponema pallidum hypothetical protein 0.0013 0.005 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0102 0.055
Brugia malayi von Willebrand factor type A domain containing protein 0.0013 0.005 0.0214
Schistosoma mansoni cpg binding protein 0.0065 0.0648 0.0648
Echinococcus multilocularis lamin dm0 0.003 0.0246 0.0229
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0102 0.0084
Echinococcus granulosus cpg binding protein 0.0065 0.0648 0.0632
Schistosoma mansoni hypothetical protein 0.0018 0.0102 0.0102
Onchocerca volvulus 0.0013 0.005 0.0554
Loa Loa (eye worm) hypothetical protein 0.0013 0.005 0.0214
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.013 0.1398 0.1383
Schistosoma mansoni thyroid hormone receptor 0.001 0.0018 0.0018
Echinococcus granulosus mixed lineage leukemia protein mll 0.0015 0.0074 0.0057
Echinococcus multilocularis cpg binding protein 0.0065 0.0648 0.0632
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0338 0.2093
Brugia malayi von Willebrand factor type A domain containing protein 0.0013 0.005 0.0214
Schistosoma mansoni serine-rich repeat protein 0.0167 0.1821 0.1821
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0246 0.1494
Treponema pallidum 76K protein 0.0013 0.005 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0059 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0102 0.055
Onchocerca volvulus 0.0013 0.005 0.0554
Loa Loa (eye worm) hypothetical protein 0.0013 0.005 0.0214
Schistosoma mansoni mixed-lineage leukemia protein mll 0.013 0.1403 0.1403
Loa Loa (eye worm) hypothetical protein 0.0013 0.005 0.0214
Schistosoma mansoni cpg binding protein 0.0065 0.0648 0.0648
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0018 0.0018
Brugia malayi von Willebrand factor type A domain containing protein 0.0013 0.005 0.0214
Plasmodium vivax hypothetical protein, conserved 0.0013 0.005 0.5
Loa Loa (eye worm) histone methyltransferase 0.0019 0.0118 0.0655
Schistosoma mansoni aldehyde dehydrogenase 0.013 0.1398 0.1398
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.0059 1
Brugia malayi F/Y-rich N-terminus family protein 0.0019 0.0115 0.0637
Brugia malayi Zona pellucida-like domain containing protein 0.0013 0.005 0.0214
Brugia malayi hypothetical protein 0.0013 0.005 0.0214
Loa Loa (eye worm) hypothetical protein 0.0013 0.005 0.0214
Entamoeba histolytica hypothetical protein, conserved 0.0013 0.005 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0541 0.3424
Onchocerca volvulus 0.0013 0.005 0.0554
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0059 1
Plasmodium vivax circumsporozoite- and TRAP-related protein, putative 0.0013 0.005 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0116 0.1242 0.8844
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0246 0.1494
Echinococcus granulosus voltage dependent calcium channel subunit 0.0323 0.3621 0.3609
Echinococcus multilocularis voltage dependent calcium channel subunit 0.071 0.8082 0.8079
Loa Loa (eye worm) intermediate filament protein 0.003 0.0246 0.1494
Echinococcus multilocularis dnaJ subfamily B 0.0876 1 1
Loa Loa (eye worm) CUTiclin-Like family member 0.0013 0.005 0.0214
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0085 0.0438
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0013 0.005 0.0214
Plasmodium vivax thrombospondin-related anonymous protein 0.0013 0.005 0.5
Schistosoma mansoni hypothetical protein 0.0013 0.005 0.005
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0156 0.1698 0.1698
Loa Loa (eye worm) hypothetical protein 0.0013 0.005 0.0214

Activities

Activity type Activity value Assay description Source Reference
Other (binding) Binding affinity for human adenosine A1 receptor using [3H]-DPCPX; insoluble ChEMBL. 12672250
Other (binding) Binding affinity for human adenosine A3 receptor using [125 I]-IABMECA; insoluble ChEMBL. 12672250
Other (binding) Percent displacement of [3H]-DPCPX from human adenosine A2B receptor at 10 uM; insoluble ChEMBL. 12672250
Other (binding) Binding affinity for human adenosine A2A receptor using [3H]-ZM-241,385; insoluble ChEMBL. 12672250

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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