Detailed information for compound 1174798

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.498 | Formula: C22H28N6
  • H donors: 1 H acceptors: 4 LogP: 5.65 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(cn1)c1nnn[nH]1
  • InChi: 1S/C22H28N6/c1-6-28(19-10-7-15(14-23-19)20-24-26-27-25-20)16-8-9-17-18(13-16)22(4,5)12-11-21(17,2)3/h7-10,13-14H,6,11-12H2,1-5H3,(H,24,25,26,27)
  • InChiKey: LAVVEKRPDLBLLX-UHFFFAOYSA-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 retinoid X receptor, alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus retinoic acid receptor rxr beta a Get druggable targets OG5_130073 All targets in OG5_130073
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha Get druggable targets OG5_130073 All targets in OG5_130073
Schistosoma japonicum ko:K08524 nuclear receptor, subfamily 2, group B, member 1, putative Get druggable targets OG5_130073 All targets in OG5_130073
Schistosoma mansoni retinoic acid receptor RXR Get druggable targets OG5_130073 All targets in OG5_130073
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor retinoid X receptor, alpha 435 aa 352 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) doublecortin family protein 0.0021 0.0089 1
Schistosoma mansoni rab6-interacting 0.0021 0.0089 0.0089
Schistosoma mansoni retinoic acid receptor RXR 0.0128 0.7216 0.7216
Schistosoma mansoni polycystin 1-related 0.0021 0.0089 0.0089
Echinococcus multilocularis Polycystic kidney disease protein 0.0021 0.0089 0.0089
Brugia malayi hypothetical protein 0.0021 0.0089 1
Echinococcus granulosus RUN 0.0021 0.0089 0.0089
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0 0.5
Plasmodium vivax multidomain scavenger receptor, putative 0.0021 0.0089 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0128 0.7182 0.7182
Onchocerca volvulus 0.0021 0.0089 0.5
Brugia malayi Doublecortin family protein 0.0021 0.0089 1
Trichomonas vaginalis ap endonuclease, putative 0.002 0 0.5
Schistosoma mansoni hypothetical protein 0.0021 0.0089 0.0089
Toxoplasma gondii exonuclease III APE 0.002 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0128 0.7216 0.7216
Trichomonas vaginalis ap endonuclease, putative 0.002 0 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0128 0.7182 0.7182
Schistosoma mansoni lipoxygenase 0.0089 0.4619 0.4619
Schistosoma mansoni hypothetical protein 0.017 1 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0021 0.0089 0.0089
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0089 1
Onchocerca volvulus 0.0021 0.0089 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0 0.5
Echinococcus granulosus Polycystic kidney disease protein 0.0021 0.0089 0.0089
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0123 0.6893 0.6893
Echinococcus multilocularis geminin 0.017 1 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0 0.5
Echinococcus multilocularis lipoxygenase domain containing protein 0.0021 0.0089 0.0089
Schistosoma mansoni hypothetical protein 0.017 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0 0.5
Echinococcus multilocularis RUN 0.0021 0.0089 0.0089
Loa Loa (eye worm) hypothetical protein 0.0021 0.0089 1
Brugia malayi hypothetical protein 0.0021 0.0089 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0 0.5
Schistosoma mansoni loxhd1 0.0021 0.0089 0.0089
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0 0.5
Schistosoma mansoni rab6-interacting 0.0021 0.0089 0.0089
Echinococcus granulosus lipoxygenase domain containing protein 0.0021 0.0089 0.0089
Schistosoma mansoni lipoxygenase 0.0128 0.7182 0.7182
Echinococcus multilocularis lipoxygenase domain containing protein 0.0021 0.0089 0.0089
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0 0.5
Plasmodium falciparum LCCL domain-containing protein 0.0021 0.0089 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Transactivation of RARalpha in human COS7 cells at 10 uM by luciferase reporter gene assay ChEMBL. 20656484
Activity (binding) Transactivation of PPARgamma ChEMBL. 20656484
Activity (binding) = 40 % Transactivation of PPARgamma/RXRalpha heterodimer ChEMBL. 20656484
EC50 (functional) = 205 nM Agonist activity at RXRalpha by luciferase reporter gene assay ChEMBL. 20656484

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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