Detailed information for compound 934234

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.291 | Formula: C13H15F3N6O4
  • H donors: 4 H acceptors: 6 LogP: -0.44 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)NCCC(F)(F)F
  • InChi: 1S/C13H15F3N6O4/c14-13(15,16)1-2-18-11(25)8-6(23)7(24)12(26-8)22-4-21-5-9(17)19-3-20-10(5)22/h3-4,6-8,12,23-24H,1-2H2,(H,18,25)(H2,17,19,20)/t6-,7+,8-,12+/m0/s1
  • InChiKey: QWRNEBVVBXKNKT-FLNNQWSLSA-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 adenosine A3 receptor Starlite/ChEMBL References
Rattus norvegicus Adenosine A1 receptor Starlite/ChEMBL References
Rattus norvegicus Adenosine A2a receptor 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
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 286 aa 26.9 %
Echinococcus granulosus neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Schistosoma mansoni dro/myosuppressin receptor Adenosine A1 receptor   326 aa 326 aa 22.1 %
Echinococcus multilocularis neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Adenosine A1 receptor   326 aa 295 aa 28.1 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 286 aa 22.7 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Schistosoma mansoni biogenic amine (5HT) receptor Adenosine A2a receptor   410 aa 399 aa 28.1 %
Echinococcus granulosus allatostatin A receptor Adenosine A2a receptor   410 aa 368 aa 22.6 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 337 aa 23.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Adenosine A2a receptor   410 aa 366 aa 25.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Adenosine A2a receptor   410 aa 346 aa 28.3 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A1 receptor   326 aa 317 aa 24.6 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 327 aa 24.8 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 323 aa 20.7 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 306 aa 21.2 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 311 aa 21.2 %
Loa Loa (eye worm) hypothetical protein Adenosine A1 receptor   326 aa 300 aa 24.3 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 274 aa 22.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A2a receptor   410 aa 352 aa 23.6 %
Echinococcus multilocularis allatostatin A receptor Adenosine A2a receptor   410 aa 372 aa 22.8 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 305 aa 21.0 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 304 aa 21.1 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 316 aa 19.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A2a receptor   410 aa 340 aa 27.9 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 356 aa 23.9 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi beta-lactamase family protein 0.0035 0.0943 0.1035
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0943 0.5
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0246 0.9048 0.993
Trichomonas vaginalis esterase, putative 0.0035 0.0943 0.5
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0943 0.5
Echinococcus granulosus GPCR family 2 0.0016 0.0231 0.0255
Schistosoma mansoni hypothetical protein 0.0016 0.0231 0.0255
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1581 0.1735
Mycobacterium leprae Probable lipase LipE 0.0035 0.0943 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0943 0.1035
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0943 0.1043
Echinococcus multilocularis GPCR, family 2 0.0016 0.0231 0.0255
Loa Loa (eye worm) hypothetical protein 0.0051 0.1581 0.1735
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1581 0.1735
Onchocerca volvulus 0.0035 0.0943 0.1043
Schistosoma mansoni hypothetical protein 0.0016 0.0231 0.0255
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0943 0.1043
Echinococcus granulosus vesicular acetylcholine transporter 0.0246 0.9048 1
Onchocerca volvulus 0.0035 0.0943 0.1043
Leishmania major hypothetical protein, conserved 0.0035 0.0943 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0943 0.1043
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0222 0.8148 0.7955
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0943 0.1043
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0943 0.5
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0246 0.9048 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0231 0.0255
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0943 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0231 0.0255
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0943 0.5
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0231 0.0254
Brugia malayi beta-lactamase 0.0035 0.0943 0.1035
Schistosoma mansoni hypothetical protein 0.0035 0.0956 0.1057
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0943 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0943 0.1035
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0231 0.0255
Loa Loa (eye worm) hypothetical protein 0.0126 0.4459 0.4894
Loa Loa (eye worm) hypothetical protein 0.0035 0.0943 0.1035
Echinococcus multilocularis vesicular acetylcholine transporter 0.0246 0.9048 1
Loa Loa (eye worm) beta-lactamase 0.0035 0.0943 0.1035
Onchocerca volvulus 0.0035 0.0943 0.1043
Mycobacterium ulcerans short chain dehydrogenase 0.027 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0943 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0231 0.0254
Loa Loa (eye worm) hypothetical protein 0.0016 0.0231 0.0254
Schistosoma mansoni vesicular acetylcholine transporter 0.0246 0.9048 1
Onchocerca volvulus Huntingtin homolog 0.0126 0.4459 0.4928
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0943 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0943 0.1035
Brugia malayi vesicular acetylcholine transporter unc-17 0.0246 0.9048 0.993
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0247 0.9111 1
Brugia malayi follicle stimulating hormone receptor 0.0247 0.9111 1
Schistosoma mansoni hypothetical protein 0.0016 0.0231 0.0255
Loa Loa (eye worm) hypothetical protein 0.0035 0.0956 0.1049
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0943 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0943 0.1035
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1581 0.1735
Onchocerca volvulus Huntingtin homolog 0.0126 0.4459 0.4928
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0231 0.0255
Brugia malayi beta-lactamase family protein 0.0035 0.0943 0.1035
Loa Loa (eye worm) hypothetical protein 0.0035 0.0943 0.1035
Loa Loa (eye worm) hypothetical protein 0.0035 0.0943 0.1035
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0943 0.5
Toxoplasma gondii ABC1 family protein 0.0035 0.0943 0.5
Loa Loa (eye worm) hypothetical protein 0.0126 0.4459 0.4894
Brugia malayi hypothetical protein 0.0126 0.4459 0.4894
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0956 0.1049
Loa Loa (eye worm) hypothetical protein 0.0035 0.0943 0.1035
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0231 0.0254
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0231 0.0255

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 30 uM Effective concentration for cAMP production in CHO-KI cells stably transfected with human adenosine A2B receptor cDNA ChEMBL. 10212124
Ki (binding) = 405 nM Ability to displace radioligand [3H]- CGS 21680 from adenosine A2A receptor on rat striatal membrane ChEMBL. 10212124
Ki (binding) = 719 nM Ability to displace radioligand [125I]-AB-MECA from membrane of HEK 293 cells stably transfected with human adenosine A3 receptor cDNA ChEMBL. 10212124
Ki (binding) = 1186 nM Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the absence of GTP ChEMBL. 10212124
Ki (binding) = 2349 nM Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the presence of 1 mM of GTP ChEMBL. 10212124

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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