Detailed information for compound 1822186

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 337.303 | Formula: C14H14F3N7
  • H donors: 1 H acceptors: 4 LogP: 3.04 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nn(c(c1)C)c1nc(NCC(F)(F)F)cc(n1)n1cccn1
  • InChi: 1S/C14H14F3N7/c1-9-6-10(2)24(22-9)13-20-11(18-8-14(15,16)17)7-12(21-13)23-5-3-4-19-23/h3-7H,8H2,1-2H3,(H,18,20,21)
  • InChiKey: HOHGICFLPPFDMU-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

Species Target name Source Bibliographic reference
Homo sapiens 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
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax hypothetical protein, conserved 0.0042 1 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0042 1 1
Schistosoma mansoni hypothetical protein 0.0042 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.3892 0.3892
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0042 1 1
Brugia malayi SWIB/MDM2 domain containing protein 0.0042 1 1
Loa Loa (eye worm) brahma associated protein 0.0042 1 1
Schistosoma mansoni hypothetical protein 0.0042 1 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0042 1 1
Brugia malayi Cytochrome P450 family protein 0.0036 0.7694 0.7694
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0042 1 1
Onchocerca volvulus 0.0042 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.7694 0.7694
Leishmania major cytochrome p450-like protein 0.0036 0.7694 1
Brugia malayi brahma associated protein 60 kDa 0.0042 1 1
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0042 1 0.5
Loa Loa (eye worm) CYP4Cod1 0.0036 0.7694 0.7694
Chlamydia trachomatis DNA topoisomerase I 0.0042 1 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0036 0.7694 1
Schistosoma mansoni brg-1 associated factor 0.0042 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0042 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.7694 0.7694
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0042 1 1
Trypanosoma brucei cytochrome P450, putative 0.0036 0.7694 1
Chlamydia trachomatis SWIB complex protein 0.0042 1 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0042 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0042 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0036 0.7694 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0036 0.7694 0.5
Schistosoma mansoni hypothetical protein 0.0042 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0042 1 1
Echinococcus granulosus SWI:SNF matrix associated 0.0042 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0042 1 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0042 1 1
Brugia malayi Cytochrome P450 family protein 0.0036 0.7694 0.7694

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 117 % Inhibition of adenosine A2A receptor (unknown origin) at 100 umol/L relative to control ChEMBL. 24332624
Ki (binding) = 52 nM Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells ChEMBL. 24332624

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.