Detailed information for compound 38926

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(C1OC(C(C1O)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)
  • InChiKey: QWRNEBVVBXKNKT-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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

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
GTP shift (binding) = 2 GTP shift was determined 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.