Detailed information for compound 408295

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1369.01 | Formula: C70H90ClN15O12
  • H donors: 13 H acceptors: 12 LogP: 4.29 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 4
  • SMILES: Clc1ccc(cc1)C[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C)CCCN=C(N)N)Cc1ccc2c(c1)cccc2)CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)C)NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C
  • InChi: 1S/C70H90ClN15O12/c1-39(2)32-53-64(93)81-52(69(98)86-31-13-20-58(86)68(97)77-40(3)60(72)89)18-10-11-29-75-59(88)38-57(85-66(95)55(35-43-23-27-50(71)28-24-43)84-65(94)54(79-42(5)87)36-44-21-25-46-14-6-8-16-48(46)33-44)63(92)78-41(4)61(90)80-51(19-12-30-76-70(73)74)62(91)83-56(67(96)82-53)37-45-22-26-47-15-7-9-17-49(47)34-45/h6-9,14-17,21-28,33-34,39-41,51-58H,10-13,18-20,29-32,35-38H2,1-5H3,(H2,72,89)(H,75,88)(H,77,97)(H,78,92)(H,79,87)(H,80,90)(H,81,93)(H,82,96)(H,83,91)(H,84,94)(H,85,95)(H4,73,74,76)/t40-,41-,51-,52-,53-,54+,55-,56+,57-,58-/m0/s1
  • InChiKey: UAEQKGDWPXICQD-XFPNJZMJSA-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
Rattus norvegicus 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
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Gonadotropin-releasing hormone receptor   327 aa 273 aa 19.8 %
Schistosoma mansoni neuropeptide receptor Gonadotropin-releasing hormone receptor   327 aa 263 aa 24.0 %
Echinococcus granulosus tachykinin peptides receptor 99D Gonadotropin-releasing hormone receptor   327 aa 283 aa 19.1 %
Brugia malayi ORL1-like opioid receptor Gonadotropin-releasing hormone receptor   327 aa 293 aa 20.8 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Gonadotropin-releasing hormone receptor   327 aa 288 aa 24.3 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 336 aa 19.0 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Gonadotropin-releasing hormone receptor   327 aa 263 aa 23.2 %
Echinococcus multilocularis neuropeptide receptor Gonadotropin-releasing hormone receptor   327 aa 263 aa 20.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Gonadotropin-releasing hormone receptor   327 aa 343 aa 21.6 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 336 aa 20.8 %
Echinococcus granulosus allatostatin A receptor Gonadotropin-releasing hormone receptor   327 aa 284 aa 22.9 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 271 aa 20.7 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Gonadotropin-releasing hormone receptor   327 aa 305 aa 24.9 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 284 aa 19.4 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 292 aa 19.5 %
Echinococcus multilocularis allatostatin A receptor Gonadotropin-releasing hormone receptor   327 aa 279 aa 23.7 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Gonadotropin-releasing hormone receptor   327 aa 290 aa 19.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Gonadotropin-releasing hormone receptor   327 aa 272 aa 23.2 %
Loa Loa (eye worm) hypothetical protein Gonadotropin-releasing hormone receptor   327 aa 334 aa 21.6 %
Echinococcus multilocularis tachykinin peptides receptor 99D Gonadotropin-releasing hormone receptor   327 aa 283 aa 20.1 %
Echinococcus granulosus tm gpcr rhodopsin Gonadotropin-releasing hormone receptor   327 aa 299 aa 23.1 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Gonadotropin-releasing hormone receptor   327 aa 288 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis excinuclease ABC subunit C 0.0016 0 0.5
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0528 0.3857 1
Chlamydia trachomatis exodeoxyribonuclease V subunit alpha 0.0016 0 0.5
Leishmania major hypothetical protein, conserved 0.0027 0.0081 0.0066
Leishmania major malonyl-coa decarboxylase-like protein 0.0528 0.3857 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0081 0.0066
Mycobacterium tuberculosis Probable holliday junction DNA helicase RuvA 0.0016 0 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0081 1
Mycobacterium ulcerans Holliday junction DNA helicase RuvA 0.0016 0 0.5
Brugia malayi DNA repair protein RAD51 homolog 1 0.0023 0.0056 0.0046
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0081 0.5
Chlamydia trachomatis DNA ligase 0.0016 0 0.5
Echinococcus granulosus dna repair protein rad51 1 0.0023 0.0056 1
Loa Loa (eye worm) hypothetical protein 0.1344 1 1
Entamoeba histolytica DNA repair protein RAD51, putative 0.0023 0.0056 0.5
Echinococcus multilocularis dna repair protein rad51 1 0.0023 0.0056 1
Giardia lamblia DNA helicase 0.0016 0 0.5
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0528 0.3857 1
Mycobacterium leprae Probable Holliday junction DNA helicase component RuvA 0.0016 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0081 0.0066
Treponema pallidum Holliday junction DNA helicase (ruvA) 0.0016 0 0.5
Mycobacterium ulcerans excinuclease ABC subunit C 0.0016 0 0.5
Brugia malayi follicle stimulating hormone receptor 0.0247 0.1741 0.1733
Brugia malayi hypothetical protein 0.0027 0.0081 0.0071
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0528 0.3857 1
Trichomonas vaginalis meiosis-specific recA homolog Dmc1 0.0023 0.0056 0.5
Chlamydia trachomatis Holliday junction ATP-dependent DNA helicase RuvA 0.0016 0 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0247 0.1741 0.1695
Brugia malayi GnHR receptor homolog 0.056 0.4099 0.4093
Toxoplasma gondii meiotic recombination protein DMC1 family protein 0.0023 0.0056 0.6932
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0081 0.5
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.1344 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0081 0.0025
Giardia lamblia hypothetical protein 0.0016 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0081 0.5
Schistosoma mansoni DNA repair protein RAD51 0.0023 0.0056 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.3 nM Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK-293 cells transfected with rat Gonadotropin-releasing hormone receptor ChEMBL. 10715149
Ki (binding) = 2.3 nM Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK-293 cells transfected with rat Gonadotropin-releasing hormone receptor ChEMBL. 10715149
Ovulating rats (functional) = 0 Antiovulatory potency at 50 ug/rat expressed as rats ovulating by total no. of rats (0/5) ChEMBL. 10715149
Ovulating rats (functional) = 3 Antiovulatory potency at 25 ug/rat expressed as rats ovulating by total no. of rats (3/7) ChEMBL. 10715149
Ovulating rats (functional) = 5 Antiovulatory potency at 10 ug/rat expressed as rats ovulating by total no. of rats (5/5) ChEMBL. 10715149

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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