Detailed information for compound 445508

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1575.63 | Formula: C80H82F4N20O11
  • H donors: 6 H acceptors: 14 LogP: 6.28 Rotable bonds: 44
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCOC(=O)c1cn(Cc2c(F)cccc2F)c2n(c1=O)c(CN(Cc1ccccc1)CC(=O)NCc1nnn(c1)CCOCCn1nnc(c1)CNC(=O)CN(Cc1c(nc3n1c(=O)c(cn3Cc1c(F)cccc1F)C(=O)OCC)c1ccc(cc1)NC(=O)NCC)Cc1ccccc1)c(n2)c1ccc(cc1)NC(=O)NCC
  • InChi: 1S/C80H82F4N20O11/c1-5-85-77(111)89-55-29-25-53(26-30-55)71-67(103-73(107)61(75(109)114-7-3)45-99(79(103)91-71)43-59-63(81)21-15-22-64(59)82)47-97(39-51-17-11-9-12-18-51)49-69(105)87-37-57-41-101(95-93-57)33-35-113-36-34-102-42-58(94-96-102)38-88-70(106)50-98(40-52-19-13-10-14-20-52)48-68-72(54-27-31-56(32-28-54)90-78(112)86-6-2)92-80-100(44-60-65(83)23-16-24-66(60)84)46-62(74(108)104(68)80)76(110)115-8-4/h9-32,41-42,45-46H,5-8,33-40,43-44,47-50H2,1-4H3,(H,87,105)(H,88,106)(H2,85,89,111)(H2,86,90,112)
  • InChiKey: XJIHUMXHTSUKIK-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 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
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0018 0.0149 0.0149
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0018 0.0149 0.0149
Brugia malayi GnHR receptor homolog 0.0558 0.7951 0.7951
Onchocerca volvulus 0.0018 0.0149 0.0566
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0018 0.0149 0.0149
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.07 1 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0018 0.0149 0.0149
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.019 0.2629 0.2629
Onchocerca volvulus 4.1 G protein, putative homolog 0.0018 0.0149 0.0566
Brugia malayi hypothetical protein 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Onchocerca volvulus 0.0018 0.0149 0.0566
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0018 0.0149 0.0149
Onchocerca volvulus 0.0018 0.0149 0.0566
Loa Loa (eye worm) dual specificity protein phosphatase CDC14B 0.0018 0.0149 0.0149
Loa Loa (eye worm) protein tyrosine phosphatase 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Onchocerca volvulus 0.019 0.2629 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase 0.0018 0.0149 0.0149
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0018 0.0149 0.0149
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0018 0.0149 0.0149
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Schistosoma mansoni protein tyrosine phosphatase 0.0018 0.0149 0.0149
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Onchocerca volvulus 0.0018 0.0149 0.0566
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Brugia malayi hypothetical protein 0.0018 0.0149 0.0149
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0018 0.0149 0.0149
Echinococcus multilocularis 0.0018 0.0149 0.0149
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0018 0.0149 0.0149
Onchocerca volvulus 0.0018 0.0149 0.0566
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0018 0.0149 0.0149
Onchocerca volvulus 0.0018 0.0149 0.0566
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Leishmania major hypothetical protein, conserved 0.0058 0.0736 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.07 1 1
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0018 0.0149 0.0149
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.019 0.2629 1
Onchocerca volvulus 0.0018 0.0149 0.0566
Onchocerca volvulus 0.0018 0.0149 0.0566
Onchocerca volvulus 0.0018 0.0149 0.0566
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0018 0.0149 0.0149
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0018 0.0149 0.0149
Schistosoma mansoni pcd6 interacting protein-related 0.0018 0.0149 0.0149
Entamoeba histolytica protein tyrosine phosphatase, putative 0.019 0.2629 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0018 0.0149 0.0149
Echinococcus granulosus Receptor type tyrosine protein phosphatase O 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Schistosoma mansoni protein-tyrosine phosphatase non-receptor type nt5 0.0018 0.0149 0.0149
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0018 0.0149 0.0149
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0018 0.0149 0.0149
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0018 0.0149 0.0149
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.019 0.2629 1
Schistosoma mansoni protein-tyrosine phosphatase n9 0.0018 0.0149 0.0149
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Entamoeba histolytica protein tyrosine phosphatase, putative 0.019 0.2629 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Echinococcus multilocularis receptor type tyrosine protein phosphatase H 0.0018 0.0149 0.0149
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.019 0.2629 0.2629
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Schistosoma mansoni receptor protein tyrosine phosphatase n (ia2) 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Onchocerca volvulus 0.0018 0.0149 0.0566
Onchocerca volvulus 0.0018 0.0149 0.0566
Schistosoma mansoni rgs-gaip interacting protein gipc 0.0018 0.0149 0.0149
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0018 0.0149 0.0149
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0018 0.0149 0.0149
Loa Loa (eye worm) protein-tyrosine-phosphatase 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Brugia malayi hypothetical protein 0.0018 0.0149 0.0149
Brugia malayi hypothetical protein 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.019 0.2629 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0018 0.0149 0.0149
Onchocerca volvulus 0.0018 0.0149 0.0566
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0018 0.0149 0.0149
Brugia malayi hypothetical protein 0.0018 0.0149 0.0149
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0058 0.0736 0.2368
Onchocerca volvulus 0.0018 0.0149 0.0566
Schistosoma mansoni receptor protein tyrosine phosphatase n (ia2) 0.0018 0.0149 0.0149
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0018 0.0149 0.0149
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0018 0.0149 0.0149
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0018 0.0149 0.0149
Onchocerca volvulus 0.0018 0.0149 0.0566
Onchocerca volvulus 0.0018 0.0149 0.0566
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Onchocerca volvulus 0.0018 0.0149 0.0566
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Onchocerca volvulus 0.0018 0.0149 0.0566
Schistosoma mansoni receptor protein tyrosine phosphatase r (pcptp1) 0.0018 0.0149 0.0149
Onchocerca volvulus 0.0018 0.0149 0.0566
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.019 0.2629 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.019 0.2629 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0018 0.0149 0.0149
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0018 0.0149 0.0149
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0018 0.0149 0.0149
Brugia malayi Dual specificity protein phosphatase CDC14B 0.0018 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0058 0.0736 0.2368
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0018 0.0149 0.0149
Loa Loa (eye worm) protein-tyrosine phosphatase 1 0.0018 0.0149 0.0149
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0018 0.0149 0.0149
Onchocerca volvulus 0.0018 0.0149 0.0566
Schistosoma mansoni protein tyrosine phosphatase 0.0018 0.0149 0.0149
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0018 0.0149 0.0149
Loa Loa (eye worm) protein-tyrosine phosphatase 0.07 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.019 0.2629 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.019 0.2629 1
Schistosoma mansoni protein tyrosine phosphatase 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Onchocerca volvulus 0.0018 0.0149 0.0566
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.07 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0149 0.0149
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0018 0.0149 0.0149
Echinococcus granulosus Receptor type tyrosine protein phosphatase O 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0018 0.0149 0.0149
Onchocerca volvulus 0.0018 0.0149 0.0566
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Trypanosoma cruzi hypothetical protein, conserved 0.0058 0.0736 1
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0018 0.0149 0.0149
Trypanosoma cruzi hypothetical protein, conserved 0.0058 0.0736 1
Brugia malayi Protein-tyrosine phosphatase 0.0018 0.0149 0.0149
Schistosoma mansoni non-receptor protein-tyrosine phosphatase 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0058 0.0736 1
Brugia malayi protein-tyrosine phosphatase Lar-like precursor, putative 0.0018 0.0149 0.0149
Onchocerca volvulus 0.0018 0.0149 0.0566
Echinococcus multilocularis protein tyrosine phosphatase n9 0.0018 0.0149 0.0149
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0131 0.1785 0.5
Onchocerca volvulus 0.0018 0.0149 0.0566
Brugia malayi Protein-tyrosine phosphatase 1 0.0018 0.0149 0.0149
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0018 0.0149 0.0149
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0018 0.0149 0.0149
Echinococcus multilocularis hypothetical protein 0.0018 0.0149 0.0149
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0018 0.0149 0.0149
Echinococcus granulosus protein tyrosine phosphatase n9 0.0018 0.0149 0.0149
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0018 0.0149 0.0149
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.019 0.2629 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0018 0.0149 0.0149

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 71 % Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells at 1 uM ChEMBL. 17517510
Activity (binding) = 71 % Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells at 1 uM ChEMBL. 17517510
IC50 (functional) = -5.81 Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay ChEMBL. 17517510
Log IC50 (functional) = 5.81 Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay ChEMBL. 17517510
Log Ki (binding) 0 Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells ChEMBL. 17517510

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.