Detailed information for compound 917910

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 557.551 | Formula: C29H25F2N7O3
  • H donors: 4 H acceptors: 7 LogP: 2.09 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)n1cnc2c1nc(C#Cc1ccccn1)nc2N[C@@H]1C[C@H]1c1ccc(c(c1)F)F
  • InChi: 1S/C29H25F2N7O3/c1-32-28(41)29-12-17(29)23(24(39)25(29)40)38-13-34-22-26(35-20-11-16(20)14-5-7-18(30)19(31)10-14)36-21(37-27(22)38)8-6-15-4-2-3-9-33-15/h2-5,7,9-10,13,16-17,20,23-25,39-40H,11-12H2,1H3,(H,32,41)(H,35,36,37)/t16-,17+,20+,23+,24-,25-,29-/m0/s1
  • InChiKey: LGMZGZAJMOELBF-BAJVYAFTSA-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

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
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0515 1 1
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0515 1 1
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0133 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0133 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0133 0 0.5
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0515 1 1
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0133 0 0.5
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0133 0 0.5
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0515 1 1
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0481 0.91 0.91
Giardia lamblia Rab geranylgeranyltransferase 0.0515 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0381 0.65 0.65
Trypanosoma brucei hypothetical protein, conserved 0.0133 0 0.5
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0481 0.91 0.91
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0515 1 1
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0133 0 0.5
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0133 0 0.5
Onchocerca volvulus Glutaminyl cyclase homolog 0.0481 0.91 1
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0515 1 1
Loa Loa (eye worm) hypothetical protein 0.0515 1 1
Brugia malayi Peptidase family M28 containing protein 0.0481 0.91 0.91
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0133 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0481 0.91 0.91
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0481 0.91 0.91
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0515 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0515 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0515 1 1
Toxoplasma gondii hypothetical protein 0.0381 0.65 1
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0515 1 1
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0133 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Reversal of pain in po dosed mouse chronic constriction injury model assessed as paw withdrawal threshold administered 7 days post injury measured after 1 hr ChEMBL. 24969016
Inhibition (binding) = 19 % Displacement of [3H]N6-R-phenylisopropyladenosine from human A1AR expressed in CHO cells at 10 uM after 60 mins by scintillation counting analysis ChEMBL. 24969016
Inhibition (binding) = 25 % Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamido-adenosine from human A2aAR expressed in HEK293 cells at 10 uM after 60 mins by scintillation counting analysis ChEMBL. 24969016
Ki (binding) = 8.18 nM Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in CHO cells after 60 mins by scintillation counting analysis ChEMBL. 24969016

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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