Detailed information for compound 1086332

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 581.66 | Formula: C30H39N5O7
  • H donors: 3 H acceptors: 7 LogP: 2.29 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc(cc(n1)c1ccccc1)N1CC(C1)O)CCC(=O)O
  • InChi: 1S/C30H39N5O7/c1-2-3-7-16-42-30(41)34-14-12-33(13-15-34)29(40)24(10-11-27(37)38)32-28(39)26-18-22(35-19-23(36)20-35)17-25(31-26)21-8-5-4-6-9-21/h4-6,8-9,17-18,23-24,36H,2-3,7,10-16,19-20H2,1H3,(H,32,39)(H,37,38)/t24-/m0/s1
  • InChiKey: GZSJDCWNQFSSKF-DEOSSOPVSA-N  


Substructure search Similarity search

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 purinergic receptor P2Y, G-protein coupled, 12 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0038 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0038 1 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0038 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.5372 0.5372
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0038 1 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0038 1 1
Echinococcus multilocularis lamin dm0 0.0027 0.5561 0.5476
Trichomonas vaginalis ap endonuclease, putative 0.0038 1 0.5
Onchocerca volvulus 0.0027 0.5561 0.5
Schistosoma mansoni ap endonuclease 0.0038 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.5561 0.5561
Echinococcus multilocularis musashi 0.0027 0.5561 0.5476
Loa Loa (eye worm) hypothetical protein 0.0027 0.5561 0.5561
Echinococcus granulosus lamin dm0 0.0027 0.5561 0.5476
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0038 1 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0038 1 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0038 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.5561 0.5206
Brugia malayi intermediate filament protein 0.0027 0.5561 0.5206
Loa Loa (eye worm) intermediate filament protein 0.0027 0.5561 0.5561
Onchocerca volvulus 0.0027 0.5561 0.5
Toxoplasma gondii exonuclease III APE 0.0038 1 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0038 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.019 0.019
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0038 1 0.5
Schistosoma mansoni ap endonuclease 0.0038 1 1
Echinococcus granulosus lamin 0.0027 0.5561 0.5476
Echinococcus granulosus intermediate filament protein 0.0027 0.5561 0.5476
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0038 1 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0038 1 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0038 1 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0038 1 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0038 1 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0038 1 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0741 0.0741
Echinococcus multilocularis lamin 0.0027 0.5561 0.5476

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.5 nM Inhibition of human P2Y12 receptor expressed in CHO cells ChEMBL. 20097563

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.