Detailed information for compound 408522

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1595.24 | Formula: C80H104ClN17O16
  • H donors: 16 H acceptors: 15 LogP: 5.12 Rotable bonds: 56
    Rule of 5 violations (Lipinski): 4
  • SMILES: CONC(=O)Nc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CCCCNC(C)C)CC(C)C)Cc1ccc(cc1)NC(=O)NOC)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1)CO
  • InChi: 1S/C80H104ClN17O16/c1-46(2)37-61(70(102)89-60(18-11-12-35-84-47(3)4)78(110)98-36-14-19-68(98)77(109)85-48(5)69(82)101)90-72(104)64(40-51-23-30-58(31-24-51)87-79(111)96-113-7)92-74(106)65(41-52-25-32-59(33-26-52)88-80(112)97-114-8)94-76(108)67(45-99)95-75(107)66(43-54-15-13-34-83-44-54)93-73(105)63(39-50-21-28-57(81)29-22-50)91-71(103)62(86-49(6)100)42-53-20-27-55-16-9-10-17-56(55)38-53/h9-10,13,15-17,20-34,38,44,46-48,60-68,84,99H,11-12,14,18-19,35-37,39-43,45H2,1-8H3,(H2,82,101)(H,85,109)(H,86,100)(H,89,102)(H,90,104)(H,91,103)(H,92,106)(H,93,105)(H,94,108)(H,95,107)(H2,87,96,111)(H2,88,97,112)/t48-,60+,61+,62-,63-,64-,65+,66-,67+,68+/m1/s1
  • InChiKey: MBXSPUXZEDANHS-KHEFCMSFSA-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
Loa Loa (eye worm) hypothetical protein 0.6711 1 1
Trypanosoma brucei cdc2-related kinase 3 0.0284 0.0183 0.0485
Trypanosoma cruzi cdc2-related kinase 3 0.0284 0.0183 0.0485
Brugia malayi Immunoglobulin I-set domain containing protein 0.0229 0.0099 0.0099
Echinococcus multilocularis cyclin dependent kinase 0.0284 0.0183 0.2616
Brugia malayi Immunoglobulin I-set domain containing protein 0.0229 0.0099 0.0099
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0284 0.0183 0.0485
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0284 0.0183 0.0183
Echinococcus multilocularis Immunoglobulin 0.0394 0.035 0.5005
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.2637 0.3777 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0284 0.0183 0.0183
Brugia malayi Immunoglobulin I-set domain containing protein 0.0229 0.0099 0.0099
Brugia malayi Prion-like- 0.0229 0.0099 0.0099
Brugia malayi Fibronectin type III domain containing protein 0.0394 0.035 0.035
Entamoeba histolytica cell division protein kinase 2, putative 0.0284 0.0183 1
Echinococcus multilocularis hemicentin 1 0.0229 0.0099 0.1409
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0394 0.035 0.6412
Schistosoma mansoni neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule 0.0229 0.0099 0.1805
Trichomonas vaginalis CMGC family protein kinase 0.0284 0.0183 1
Trypanosoma brucei cdc2-related kinase 1 0.0284 0.0183 0.0485
Echinococcus granulosus tyrosine protein kinase otk 0.0229 0.0099 0.1409
Echinococcus granulosus roundabout 2 0.0622 0.07 1
Echinococcus multilocularis roundabout 2 0.0229 0.0099 0.1409
Brugia malayi Immunoglobulin I-set domain containing protein 0.0229 0.0099 0.0099
Loa Loa (eye worm) hypothetical protein 0.0229 0.0099 0.0099
Echinococcus multilocularis neuroglian 0.0229 0.0099 0.1409
Echinococcus granulosus defective proboscis extension response 0.0394 0.035 0.5005
Schistosoma mansoni vesicular amine transporter 0.0394 0.035 0.6412
Leishmania major malonyl-coa decarboxylase-like protein 0.2637 0.3777 1
Echinococcus granulosus neuroglian 0.0494 0.0504 0.7199
Schistosoma mansoni roundabout 0.0229 0.0099 0.1805
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0229 0.0099 0.1805
Echinococcus multilocularis cyclin dependent kinase 1 0.0284 0.0183 0.2616
Brugia malayi hypothetical protein 0.0394 0.035 0.035
Loa Loa (eye worm) hypothetical protein 0.0394 0.035 0.035
Brugia malayi Immunoglobulin I-set domain containing protein 0.0394 0.035 0.035
Onchocerca volvulus Tyrosine kinase homolog 0.5955 0.8845 1
Echinococcus multilocularis tyrosine protein kinase otk 0.0229 0.0099 0.1409
Loa Loa (eye worm) hypothetical protein 0.0394 0.035 0.035
Echinococcus multilocularis roundabout 2 0.0622 0.07 1
Loa Loa (eye worm) hypothetical protein 0.0229 0.0099 0.0099
Echinococcus granulosus cyclin dependent kinase 5 0.0284 0.0183 0.2616
Echinococcus multilocularis neuroglian 0.0494 0.0504 0.7199
Echinococcus multilocularis hemicentin 1 0.0229 0.0099 0.1409
Echinococcus multilocularis roundabout 2 0.0229 0.0099 0.1409
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.6711 1 0.5
Plasmodium vivax protein kinase Crk2 0.0284 0.0183 1
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0233 0.0106 0.0106
Loa Loa (eye worm) hypothetical protein 0.0394 0.035 0.035
Plasmodium falciparum protein kinase 5 0.0284 0.0183 1
Loa Loa (eye worm) hypothetical protein 0.028 0.0176 0.0176
Schistosoma mansoni cell adhesion molecule 0.0229 0.0099 0.1805
Echinococcus granulosus hemicentin 1 0.0229 0.0099 0.1409
Schistosoma mansoni neuroglian 0.0229 0.0099 0.1805
Loa Loa (eye worm) hypothetical protein 0.0622 0.07 0.07
Schistosoma mansoni nephrin 0.0229 0.0099 0.1805
Echinococcus granulosus cyclin dependent kinase 1 0.0284 0.0183 0.2616
Loa Loa (eye worm) hypothetical protein 0.0229 0.0099 0.0099
Echinococcus granulosus peroxidasin 0.0229 0.0099 0.1409
Trypanosoma cruzi cdc2-related kinase 3 0.0284 0.0183 0.0485
Loa Loa (eye worm) TK/KIN16 protein kinase 0.6376 0.9489 0.9489
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.2637 0.3777 1
Trichomonas vaginalis CMGC family protein kinase 0.0284 0.0183 1
Echinococcus granulosus neuroglian 0.0229 0.0099 0.1409
Brugia malayi Immunoglobulin I-set domain containing protein 0.6376 0.9489 0.9489
Schistosoma mansoni cell adhesion molecule 0.0229 0.0099 0.1805
Giardia lamblia Kinase, CMGC CDK 0.0284 0.0183 1
Trichomonas vaginalis CMGC family protein kinase 0.0284 0.0183 1
Echinococcus granulosus twitchin 0.0499 0.0511 0.7299
Giardia lamblia Kinase, CMGC CDK 0.0284 0.0183 1
Loa Loa (eye worm) hypothetical protein 0.0229 0.0099 0.0099
Brugia malayi cell division control protein 2 homolog 0.0284 0.0183 0.0183
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0522 0.0546 0.7806
Echinococcus multilocularis Immunoglobulin 0.0394 0.035 0.5005
Brugia malayi Immunoglobulin I-set domain containing protein 0.0229 0.0099 0.0099
Echinococcus granulosus roundabout 2 0.0229 0.0099 0.1409
Schistosoma mansoni cell adhesion molecule 0.0522 0.0546 1
Echinococcus multilocularis peroxidasin 0.0229 0.0099 0.1409
Loa Loa (eye worm) hypothetical protein 0.0229 0.0099 0.0099
Onchocerca volvulus Basement membrane proteoglycan homolog 0.0229 0.0099 0.0111
Loa Loa (eye worm) hypothetical protein 0.0394 0.035 0.035
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0229 0.0099 0.1409
Echinococcus multilocularis neurotracting:lsamp:neurotrimin:obcam 0.0229 0.0099 0.1409
Echinococcus granulosus cyclin dependent kinase 0.0284 0.0183 0.2616
Loa Loa (eye worm) hypothetical protein 0.0394 0.035 0.035
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0229 0.0099 0.1409
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0229 0.0099 0.1409
Loa Loa (eye worm) hypothetical protein 0.0622 0.07 0.07
Echinococcus granulosus roundabout 2 0.0229 0.0099 0.1409
Echinococcus granulosus contactin 0.0229 0.0099 0.1409
Schistosoma mansoni septate junction protein 0.0229 0.0099 0.1805
Echinococcus multilocularis lachesin 0.0229 0.0099 0.1409
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0284 0.0183 0.0183
Brugia malayi Peroxidasin 0.0229 0.0099 0.0099
Schistosoma mansoni septate junction protein 0.0229 0.0099 0.1805
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0229 0.0099 0.0099
Brugia malayi Immunoglobulin I-set domain containing protein 0.0229 0.0099 0.0099
Loa Loa (eye worm) hypothetical protein 0.0394 0.035 0.035
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0229 0.0099 0.1409
Schistosoma mansoni serine/threonine protein kinase 0.0284 0.0183 0.3352
Schistosoma mansoni nephrin 0.0494 0.0504 0.9223
Loa Loa (eye worm) hypothetical protein 0.0229 0.0099 0.0099
Echinococcus multilocularis cyclin dependent kinase 1 0.0284 0.0183 0.2616
Brugia malayi Immunoglobulin I-set domain containing protein 0.0229 0.0099 0.0099
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0284 0.0183 0.2616
Schistosoma mansoni serine/threonine protein kinase 0.0284 0.0183 0.3352
Loa Loa (eye worm) hypothetical protein 0.0229 0.0099 0.0099
Brugia malayi Immunoglobulin I-set domain containing protein 0.0229 0.0099 0.0099
Onchocerca volvulus 0.5839 0.8667 0.9799
Brugia malayi GnHR receptor homolog 0.0558 0.0602 0.0602
Entamoeba histolytica cell division protein kinase 2, putative 0.0284 0.0183 1
Schistosoma mansoni tyrosine kinase 0.0245 0.0123 0.2249
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0229 0.0099 0.1409
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.2637 0.3777 1
Schistosoma mansoni cell adhesion molecule 0.0229 0.0099 0.1805
Schistosoma mansoni titin 0.0229 0.0099 0.1805
Trypanosoma cruzi cdc2-related kinase 1 0.0284 0.0183 0.0485
Brugia malayi Protein kinase domain containing protein 0.0284 0.0183 0.0183
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0284 0.0183 1
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0284 0.0183 0.0485
Echinococcus granulosus Immunoglobulin 0.0394 0.035 0.5005
Brugia malayi Immunoglobulin I-set domain containing protein 0.0229 0.0099 0.0099
Trypanosoma cruzi cdc2-related kinase 1 0.0284 0.0183 0.0485
Loa Loa (eye worm) hypothetical protein 0.0522 0.0546 0.0546
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0229 0.0099 0.0099
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0394 0.035 0.5005
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0229 0.0099 0.0099
Echinococcus multilocularis cyclin dependent kinase 5 0.0284 0.0183 0.2616
Echinococcus granulosus lachesin 0.0229 0.0099 0.1409
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0394 0.035 0.6412
Loa Loa (eye worm) hypothetical protein 0.0229 0.0099 0.0099

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Antiovulatory activity in rat at 2 ug, sc ChEMBL. 16759096
EC50 (functional) = 46 ug ml-1 Histamine release in mast cells by ELISA ChEMBL. 16759096
IC50 (functional) = -9.04 Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay ChEMBL. 16759096
IC50 (functional) = 0.91 nM Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay ChEMBL. 16759096
IC50 (functional) = 0.91 nM Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay ChEMBL. 16759096
Log IC50 (functional) = 9.04 Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay ChEMBL. 16759096

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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