Detailed information for compound 325389

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 539.597 | Formula: C27H27F2N5O3S
  • H donors: 1 H acceptors: 3 LogP: 2.83 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: N[C@H](c1ccccc1)Cn1c(=O)c(c2csc(n2)N2CCOCC2)c(n(c1=O)Cc1c(F)cccc1F)C
  • InChi: 1S/C27H27F2N5O3S/c1-17-24(23-16-38-26(31-23)32-10-12-37-13-11-32)25(35)34(15-22(30)18-6-3-2-4-7-18)27(36)33(17)14-19-20(28)8-5-9-21(19)29/h2-9,16,22H,10-15,30H2,1H3/t22-/m0/s1
  • InChiKey: RIAQKEQOLFAILW-QFIPXVFZSA-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 gonadotropin-releasing hormone receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GnHR receptor homolog Get druggable targets OG5_131719 All targets in OG5_131719
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
Leishmania major phospholipase A1, putative 0.233 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0008 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0008 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0008 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.004 1
Trypanosoma brucei phospholipase A1, putative 0.233 1 1
Onchocerca volvulus 0.233 1 0.5
Echinococcus granulosus microtubule associated protein 2 0.0717 0.3025 1
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.004 0.0032
Echinococcus multilocularis microtubule associated protein 2 0.0717 0.3025 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.004 1
Trypanosoma cruzi phospholipase A2-like protein, putative 0.1069 0.4546 0.4542
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.004 0.0032
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0008 0.5
Brugia malayi hypothetical protein 0.0026 0.004 0.004
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.004 1
Leishmania major hypothetical protein, conserved 0.0026 0.004 0.0032
Loa Loa (eye worm) hypothetical protein 0.0026 0.004 0.0032
Onchocerca volvulus 0.233 1 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0008 0.5
Loa Loa (eye worm) platelet-activating factor acetylhydrolase 0.233 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0008 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.004 0.0032
Onchocerca volvulus 0.233 1 0.5
Trypanosoma cruzi phospholipase A1, putative 0.233 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0008 0.5
Trypanosoma cruzi phospholipase A2-like protein, putative 0.1069 0.4546 0.4542
Brugia malayi GnHR receptor homolog 0.0561 0.2351 0.2351
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.004 1
Trypanosoma cruzi phospholipase A1, putative 0.233 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0008 0.0008
Schistosoma mansoni microtubule-associated protein tau 0.0717 0.3025 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0008 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1500 nM Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]-GnRH as radioligand ChEMBL. 15341961
Ki (binding) = 1500 nM Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]-GnRH as radioligand ChEMBL. 15341961

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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