Detailed information for compound 71635

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 483.987 | Formula: C26H30ClN3O4
  • H donors: 2 H acceptors: 4 LogP: 6.73 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nc2cc(Cl)c(cc2c(c1c1ccc(cc1)C(C)(C)C)OCCC1CCCCN1)[N+](=O)[O-]
  • InChi: 1S/C26H30ClN3O4/c1-26(2,3)17-9-7-16(8-10-17)23-24(34-13-11-18-6-4-5-12-28-18)19-14-22(30(32)33)20(27)15-21(19)29-25(23)31/h7-10,14-15,18,28H,4-6,11-13H2,1-3H3,(H,29,31)
  • InChiKey: IEQJCAJJNAKNSJ-UHFFFAOYSA-N  

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 Gonadotropin-releasing hormone receptor   327 aa 336 aa 19.0 %
Brugia malayi ORL1-like opioid receptor Gonadotropin-releasing hormone receptor   327 aa 293 aa 20.8 %
Loa Loa (eye worm) hypothetical protein Gonadotropin-releasing hormone receptor   327 aa 334 aa 21.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Gonadotropin-releasing hormone receptor   327 aa 263 aa 23.2 %
Echinococcus granulosus allatostatin A receptor Gonadotropin-releasing hormone receptor   327 aa 284 aa 22.9 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 284 aa 19.4 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 292 aa 19.5 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Gonadotropin-releasing hormone receptor   327 aa 288 aa 24.3 %
Echinococcus granulosus tachykinin peptides receptor 99D Gonadotropin-releasing hormone receptor   327 aa 283 aa 19.1 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Gonadotropin-releasing hormone receptor   327 aa 305 aa 24.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Gonadotropin-releasing hormone receptor   327 aa 343 aa 21.6 %
Schistosoma mansoni peptide (allatostatin)-like receptor Gonadotropin-releasing hormone receptor   327 aa 272 aa 23.2 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 271 aa 20.7 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Gonadotropin-releasing hormone receptor   327 aa 290 aa 19.7 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 336 aa 20.8 %
Echinococcus multilocularis neuropeptide receptor Gonadotropin-releasing hormone receptor   327 aa 263 aa 20.9 %
Echinococcus multilocularis allatostatin A receptor Gonadotropin-releasing hormone receptor   327 aa 279 aa 23.7 %
Schistosoma mansoni neuropeptide receptor Gonadotropin-releasing hormone receptor   327 aa 263 aa 24.0 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Gonadotropin-releasing hormone receptor   327 aa 273 aa 19.8 %
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 %
Echinococcus multilocularis tachykinin peptides receptor 99D Gonadotropin-releasing hormone receptor   327 aa 283 aa 20.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.0446 0.0513
Loa Loa (eye worm) kinesin-like protein KLP2 0.0114 0.1234 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0042 0.0402 0.3152
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0042 0.0402 0.0383
Brugia malayi Cytochrome P450 family protein 0.0014 0.0084 0.0102
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0008 0.0019 0.0022
Giardia lamblia Kinesin-5 0.0114 0.1234 0.5
Schistosoma mansoni hypothetical protein 0.0764 0.8691 1
Entamoeba histolytica kinesin, putative 0.0114 0.1234 0.5
Plasmodium falciparum kinesin-5 0.0114 0.1234 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0063 0.0361
Echinococcus granulosus voltage gated potassium channel 0.0012 0.0063 0.0044
Echinococcus multilocularis kinesin family 1 0.0878 1 1
Brugia malayi GnHR receptor homolog 0.0558 0.6334 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0038 0.0156
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.0084 0.0533
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0063 0.0073
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0008 0.0019 0.0022
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.0084 0.0533
Leishmania major cytochrome p450-like protein 0.0014 0.0084 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0008 0.0019 0.0022
Loa Loa (eye worm) CYP4Cod1 0.0014 0.0084 0.0533
Plasmodium vivax kinesin-5 0.0114 0.1234 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0019 0.0022
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.0063 0.0044
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0014 0.0084 0.5
Toxoplasma gondii kinesin motor domain-containing protein 0.0114 0.1234 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.0371 1
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0063 0.0073
Trypanosoma cruzi cytochrome P450, putative 0.0014 0.0084 0.5
Schistosoma mansoni kinesin eg-5 0.0114 0.1234 0.1419
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0019 0.0022
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.0371 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0339 0.2633
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0019 0.0022
Brugia malayi Cytochrome P450 family protein 0.0014 0.0084 0.0102
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0012 0.0063 0.0069
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.0446 0.0513
Echinococcus multilocularis voltage gated potassium channel 0.0012 0.0063 0.0044
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.0063 0.0044
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0042 0.0402 0.0606
Trypanosoma cruzi cytochrome P450, putative 0.0014 0.0084 0.5
Brugia malayi Kinesin motor domain containing protein 0.0114 0.1234 0.1923
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0042 0.0402 0.0383
Trypanosoma brucei cytochrome P450, putative 0.0014 0.0084 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 200 nM Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells ChEMBL. 10937733
IC50 (functional) = 200 nM Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells ChEMBL. 10937733

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.
 
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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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