Detailed information for compound 1083077

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 511.62 | Formula: C32H29N7
  • H donors: 1 H acceptors: 5 LogP: 6.79 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1nc2c(n1[C@H]1CCc3c1ccc(c3)c1ccccc1c1[nH]nnn1)nc(cc2C)Cc1ccccc1
  • InChi: 1S/C32H29N7/c1-3-29-34-30-20(2)17-24(18-21-9-5-4-6-10-21)33-32(30)39(29)28-16-14-23-19-22(13-15-26(23)28)25-11-7-8-12-27(25)31-35-37-38-36-31/h4-13,15,17,19,28H,3,14,16,18H2,1-2H3,(H,35,36,37,38)/t28-/m0/s1
  • InChiKey: VNCRGDCFGIGDGA-NDEPHWFRSA-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 peroxisome proliferator-activated receptor gamma Starlite/ChEMBL References
Homo sapiens angiotensin II receptor, type 1 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
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor angiotensin II receptor, type 1 359 aa 403 aa 19.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0009 0.3151 0.3151
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0009 0.3151 0.3151
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0009 0.3151 0.3151
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 1 1
Loa Loa (eye worm) hypothetical protein 0.0005 0.0337 0.0337
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 1 0.5
Brugia malayi hypothetical protein 0.0005 0.0337 0.0337
Schistosoma mansoni nuclear hormone receptor 0.0009 0.3151 0.3151
Echinococcus multilocularis thyroid hormone receptor alpha 0.0009 0.3151 0.3151
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0009 0.3151 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0009 0.3151 0.3151
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0009 0.3151 0.3151
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0005 0.0337 0.0337
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 1 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0009 0.3151 0.3151
Onchocerca volvulus Protein ultraspiracle homolog 0.0009 0.3151 1
Brugia malayi hypothetical protein 0.0005 0.0337 0.0337
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 1 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.3151 0.3151
Loa Loa (eye worm) hypothetical protein 0.0005 0.0337 0.0337
Loa Loa (eye worm) hypothetical protein 0.0009 0.3151 0.3151
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0009 0.3151 0.3151
Brugia malayi Nuclear hormone receptor-like 1 0.0005 0.0337 0.0337
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0005 0.0337 0.0337
Echinococcus granulosus ecdysone induced protein 78C 0.0009 0.3151 0.3151
Brugia malayi steroid hormone receptor 0.0009 0.3151 0.3151
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0009 0.3151 0.3151
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 1 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0009 0.3151 0.3151
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0009 0.3151 0.3151
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0005 0.0337 0.0337
Loa Loa (eye worm) steroid hormone receptor 0.0009 0.3151 0.3151
Loa Loa (eye worm) hypothetical protein 0.0009 0.3151 0.3151
Echinococcus multilocularis FTZ F1 alpha 0.0009 0.3151 0.3151
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0009 0.3151 0.3151
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 1 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0009 0.3151 0.3151
Schistosoma mansoni ap endonuclease 0.002 1 1
Onchocerca volvulus 0.0009 0.3151 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.3151 0.3151
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0009 0.3151 0.3151
Loa Loa (eye worm) hypothetical protein 0.0009 0.3151 0.3151
Brugia malayi ecdysteroid receptor 0.0009 0.3151 0.3151
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 1 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0005 0.0337 0.0337
Schistosoma mansoni coup transcription factor 0.0009 0.3151 0.3151
Loa Loa (eye worm) hypothetical protein 0.0009 0.3151 0.3151
Schistosoma mansoni thyroid hormone receptor 0.0009 0.3151 0.3151
Schistosoma mansoni ap endonuclease 0.002 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0009 0.3151 1
Brugia malayi Nuclear hormone receptor-like 1 0.0009 0.3151 0.3151
Brugia malayi nuclear hormone receptor 0.0009 0.3151 0.3151
Echinococcus multilocularis ecdysone induced protein 78C 0.0009 0.3151 0.3151
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0005 0.0337 0.0337
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0009 0.3151 0.3151
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0009 0.3151 0.3151
Loa Loa (eye worm) hypothetical protein 0.0005 0.0337 0.0337
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0009 0.3151 0.3151
Brugia malayi nuclear receptor NHR-88 0.0009 0.3151 0.3151
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0009 0.3151 0.3151
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0009 0.3151 0.3151
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0009 0.3151 0.3151
Schistosoma mansoni retinoic acid receptor RXR 0.0009 0.3151 0.3151
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0009 0.3151 0.3151
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0009 0.3151 0.3151
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0009 0.3151 0.3151
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0009 0.3151 0.3151
Schistosoma mansoni thyroid hormone receptor 0.0009 0.3151 0.3151
Loa Loa (eye worm) hypothetical protein 0.0009 0.3151 0.3151
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0009 0.3151 0.3151
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0009 0.3151 0.3151
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 1 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 1 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0009 0.3151 0.3151
Brugia malayi Steroid receptor seven-up type 2 0.0009 0.3151 0.3151
Trichomonas vaginalis ap endonuclease, putative 0.002 1 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0009 0.3151 0.3151
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0005 0.0337 0.0337
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0009 0.3151 0.3151
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0009 0.3151 0.3151
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0009 0.3151 0.3151
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0009 0.3151 0.3151
Loa Loa (eye worm) hypothetical protein 0.0005 0.0337 0.0337
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0009 0.3151 0.3151
Toxoplasma gondii exonuclease III APE 0.002 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.3151 0.3151
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0009 0.3151 0.3151
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0009 0.3151 0.3151
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0009 0.3151 0.3151
Brugia malayi Nuclear hormone receptor-like 1 0.0005 0.0337 0.0337
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0009 0.3151 0.3151
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0009 0.3151 0.3151
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0009 0.3151 0.3151
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0009 0.3151 0.3151
Trichomonas vaginalis ap endonuclease, putative 0.002 1 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0009 0.3151 0.3151
Brugia malayi nuclear receptor RXR 0.0005 0.0337 0.0337
Echinococcus granulosus FTZ F1 alpha 0.0009 0.3151 0.3151
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0009 0.3151 0.3151
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0009 0.3151 0.3151

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 90 nM Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay ChEMBL. 21557540
Emax (binding) = 27 % Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay relative to darglitazone ChEMBL. 21557540
IC50 (binding) = 5.2 nM Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after 60 mins by scintillation counting ChEMBL. 21557540

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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