Detailed information for compound 70450

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.586 | Formula: C27H35N3O2
  • H donors: 2 H acceptors: 2 LogP: 3.92 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H](NC(=O)C(N)(C)C)CCc1ccccc1)N1CCC2(CC1)CCc1c2cccc1
  • InChi: 1S/C27H35N3O2/c1-26(2,28)25(32)29-23(13-12-20-8-4-3-5-9-20)24(31)30-18-16-27(17-19-30)15-14-21-10-6-7-11-22(21)27/h3-11,23H,12-19,28H2,1-2H3,(H,29,32)/t23-/m1/s1
  • InChiKey: WTWDWTRJQGNBBD-HSZRJFAPSA-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
Homo sapiens growth hormone secretagogue receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni rhodopsin-like orphan GPCR growth hormone secretagogue receptor 289 aa 243 aa 23.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis polyhomeotic protein 2 0.0074 0.0087 0.0069
Plasmodium vivax hypothetical protein, conserved 0.0118 0.0464 0.0763
Trichomonas vaginalis glutathione reductase, putative 0.0253 0.1633 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0253 0.1633 0.2803
Schistosoma mansoni phd finger protein 0.0074 0.0087 0.007
Schistosoma mansoni lip-related protein (liprin) alpha 0.0074 0.0087 0.007
Plasmodium vivax cysteine repeat modular protein 2, putative 0.0118 0.0464 0.0763
Loa Loa (eye worm) hypothetical protein 0.0067 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0118 0.0464 0.0464
Loa Loa (eye worm) hypothetical protein 0.0074 0.0087 0.0087
Brugia malayi hypothetical protein 0.0074 0.0087 0.0101
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0253 0.1633 0.2803
Entamoeba histolytica hypothetical protein 0.0118 0.0464 1
Onchocerca volvulus 0.0074 0.0087 0.0079
Entamoeba histolytica protein kinase, putative 0.0118 0.0464 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0253 0.1633 1
Loa Loa (eye worm) toll and interleukin 1 receptor domain-containing protein isoform f 0.0074 0.0087 0.0087
Treponema pallidum NADH oxidase 0.0253 0.1633 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0253 0.1633 0.1887
Giardia lamblia Kinesin-13 0.0074 0.0087 0.0374
Plasmodium falciparum cysteine repeat modular protein 4 0.0118 0.0464 0.0763
Loa Loa (eye worm) tnks protein 0.0074 0.0087 0.0087
Loa Loa (eye worm) hypothetical protein 0.0439 0.3245 0.3245
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0253 0.1633 0.2803
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0186 0.1053 0.1217
Brugia malayi Immunoglobulin I-set domain containing protein 0.0479 0.3588 0.4146
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0067 0.0027 0.0032
Onchocerca volvulus 0.0943 0.7601 1
Echinococcus granulosus epidermal growth factor receptor 0.1065 0.8654 0.9854
Loa Loa (eye worm) TK/INSR protein kinase 0.0349 0.2466 0.2466
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0253 0.1633 0.1834
Entamoeba histolytica hypothetical protein, conserved 0.0118 0.0464 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0253 0.1633 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0253 0.1633 0.2803
Schistosoma mansoni tyrosine kinase 0.0349 0.2466 0.2827
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0253 0.1633 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0186 0.1053 0.1217
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0385 0.2773 0.3136
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0253 0.1633 0.2803
Echinococcus granulosus sphingomyelin synthase protein 1 0.0074 0.0087 0.0069
Brugia malayi Liprin-alpha 2 0.0074 0.0087 0.0101
Schistosoma mansoni hypothetical protein 0.0074 0.0087 0.007
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0253 0.1633 1
Schistosoma mansoni ephrin receptor 0.0962 0.7765 0.8969
Brugia malayi GCC2 and GCC3 family protein 0.0118 0.0464 0.0537
Onchocerca volvulus 0.0074 0.0087 0.0079
Trypanosoma brucei Present in the outer mitochondrial membrane proteome 24 0.0074 0.0087 0.0105
Echinococcus granulosus epidermal growth factor receptor 0.0578 0.4446 0.5047
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.0087 0.0374
Echinococcus multilocularis 0.0326 0.2262 0.2553
Onchocerca volvulus Tankyrase homolog 0.0074 0.0087 0.0079
Giardia lamblia NADH oxidase lateral transfer candidate 0.0253 0.1633 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0067 0.0027 0.0032
Schistosoma mansoni tyrosine kinase 0.0349 0.2466 0.2827
Toxoplasma gondii kringle domain-containing protein 0.0118 0.0464 0.0763
Schistosoma mansoni nephrin 0.0071 0.0063 0.0041
Brugia malayi hypothetical protein 0.0074 0.0087 0.0101
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0578 0.4446 0.5047
Plasmodium falciparum thioredoxin reductase 0.073 0.5756 1
Onchocerca volvulus Tyrosine kinase homolog 0.0448 0.3325 0.4354
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0253 0.1633 0.1834
Mycobacterium tuberculosis Probable oxidoreductase 0.0253 0.1633 0.2803
Brugia malayi glutamate synthase 0.0067 0.0027 0.0032
Echinococcus granulosus polyhomeotic protein 2 0.0074 0.0087 0.0069
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0253 0.1633 0.2803
Loa Loa (eye worm) hypothetical protein 0.0943 0.7601 0.7601
Plasmodium falciparum glutathione reductase 0.073 0.5756 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0253 0.1633 0.2803
Plasmodium vivax cysteine repeat modular protein 3, putative 0.0118 0.0464 0.0763
Loa Loa (eye worm) hypothetical protein 0.0118 0.0464 0.0464
Loa Loa (eye worm) hypothetical protein 0.0074 0.0087 0.0087
Plasmodium vivax thioredoxin reductase, putative 0.073 0.5756 1
Echinococcus multilocularis sterile alpha and tir motif containing protein 0.0074 0.0087 0.0069
Trypanosoma cruzi Kinesin-13 5, putative 0.0074 0.0087 0.0105
Toxoplasma gondii NADPH-glutathione reductase 0.0253 0.1633 0.2803
Echinococcus multilocularis ephrin type A receptor 4 A 0.108 0.8782 1
Schistosoma mansoni cell adhesion molecule 0.0073 0.008 0.0061
Echinococcus multilocularis insulin receptor 0.0349 0.2466 0.2785
Schistosoma mansoni sex comb on midleg homolog 0.0074 0.0087 0.007
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0253 0.1633 1
Trypanosoma brucei SAM domain (Sterile alpha motif), putative 0.0074 0.0087 0.0105
Echinococcus multilocularis polycomb protein SCMH1 0.0074 0.0087 0.0069
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0253 0.1633 0.2803
Leishmania major trypanothione reductase 0.073 0.5756 1
Brugia malayi Furin-like cysteine rich region family protein 0.1065 0.8654 1
Loa Loa (eye worm) thioredoxin reductase 0.073 0.5756 0.5756
Echinococcus multilocularis polyhomeotic proximal chromatin protein 0.0074 0.0087 0.0069
Brugia malayi NADPH:adrenodoxin oxidoreductase, mitochondrial precursor 0.0067 0.0027 0.0032
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0253 0.1633 0.2803
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0253 0.1633 0.2803
Brugia malayi Protein kinase domain containing protein 0.0349 0.2466 0.2849
Trypanosoma cruzi hypothetical protein 0.0074 0.0087 0.0105
Trypanosoma cruzi trypanothione reductase, putative 0.0253 0.1633 0.2803
Schistosoma mansoni DNAj-like protein 0.0074 0.0087 0.007
Schistosoma mansoni hypothetical protein 0.0074 0.0087 0.007
Brugia malayi bicaudal-C 0.0074 0.0087 0.0101
Loa Loa (eye worm) glutathione reductase 0.073 0.5756 0.5756
Onchocerca volvulus 0.0118 0.0464 0.0577
Echinococcus granulosus sterile alpha and tir motif containing protein 0.0074 0.0087 0.0069
Loa Loa (eye worm) hypothetical protein 0.0074 0.0087 0.0087
Loa Loa (eye worm) pyridine nucleotide-disufhide oxidoreductase 0.0067 0.0027 0.0027
Schistosoma mansoni hypothetical protein 0.0118 0.0464 0.0507
Giardia lamblia Hypothetical protein 0.0118 0.0464 0.2722
Echinococcus multilocularis roundabout 2 0.008 0.0143 0.0132
Schistosoma mansoni tyrosine kinase 0.0559 0.4282 0.4932
Echinococcus multilocularis pdz domain containing protein 0.0074 0.0087 0.0069
Brugia malayi Dopamine receptor protein 1 0.0439 0.3245 0.375
Echinococcus granulosus polycomb protein SCMH1 0.0074 0.0087 0.0069
Loa Loa (eye worm) hypothetical protein 0.0074 0.0087 0.0087
Echinococcus granulosus thioredoxin glutathione reductase 0.073 0.5756 0.6544
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0118 0.0464 0.0763
Brugia malayi GCC2 and GCC3 family protein 0.0118 0.0464 0.0537
Trichomonas vaginalis c2h2 zinc finger protein, putative 0.0074 0.0087 0.0374
Echinococcus granulosus ephrin type A receptor 4 A 0.108 0.8782 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.073 0.5756 0.6544
Brugia malayi ephrin receptor 1 precursor 0.0463 0.3454 0.3991
Plasmodium falciparum cysteine repeat modular protein 1 0.0118 0.0464 0.0763
Echinococcus granulosus insulin receptor 0.0349 0.2466 0.2785
Echinococcus granulosus Sterile alpha motif type 0.0074 0.0087 0.0069
Echinococcus granulosus roundabout 2 0.008 0.0143 0.0132
Brugia malayi GCC2 and GCC3 family protein 0.0118 0.0464 0.0537
Echinococcus multilocularis histone acetyltransferase myst3 0.0074 0.0087 0.0069
Loa Loa (eye worm) hypothetical protein 0.0118 0.0464 0.0464
Toxoplasma gondii GCC2 and GCC3 domain-containing protein 0.0118 0.0464 0.0763
Loa Loa (eye worm) hypothetical protein 0.048 0.3596 0.3596
Schistosoma mansoni sex comb on midleg homolog 0.0074 0.0087 0.007
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0253 0.1633 0.2803
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0253 0.1633 1
Echinococcus granulosus endonuclease reverse transcriptase 0.0118 0.0464 0.0499
Echinococcus granulosus Sterile alpha motif SAM 0.0074 0.0087 0.0069
Schistosoma mansoni tyrosine kinase 0.0578 0.4446 0.5122
Echinococcus granulosus pdz domain containing protein 0.0074 0.0087 0.0069
Echinococcus multilocularis Sterile alpha motif type 0.0074 0.0087 0.0069
Loa Loa (eye worm) AIDA-1b 0.0074 0.0087 0.0087
Echinococcus multilocularis liprin alpha 2 0.0074 0.0087 0.0069
Loa Loa (eye worm) programmed cell death 8 0.0067 0.0027 0.0027
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0253 0.1633 0.2803
Trichomonas vaginalis mercuric reductase, putative 0.0253 0.1633 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0253 0.1633 0.2803
Giardia lamblia CEGP1 protein 0.0118 0.0464 0.2722
Brugia malayi AIDA-1b 0.0074 0.0087 0.0101
Schistosoma mansoni spingomyelin synthetase-related 0.0074 0.0087 0.007
Brugia malayi GCC2 and GCC3 family protein 0.0118 0.0464 0.0537
Onchocerca volvulus 0.0074 0.0087 0.0079
Plasmodium falciparum conserved protein, unknown function 0.0118 0.0464 0.0763
Plasmodium falciparum thioredoxin reductase 0.0253 0.1633 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0253 0.1633 0.2803
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0253 0.1633 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0253 0.1633 0.2803
Schistosoma mansoni tyrosine kinase 0.0578 0.4446 0.5122
Plasmodium falciparum cysteine repeat modular protein 3 0.0118 0.0464 0.0763
Brugia malayi Shank2E 0.0074 0.0087 0.0101
Plasmodium vivax hypothetical protein, conserved 0.0118 0.0464 0.0763
Entamoeba histolytica cysteine-rich surface protein, putative 0.0118 0.0464 1
Schistosoma mansoni tyrosine kinase 0.1065 0.8654 1
Brugia malayi glutathione reductase 0.073 0.5756 0.6651
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0479 0.3588 0.3588
Brugia malayi cask-interacting protein 2 0.0074 0.0087 0.0101
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0385 0.2773 0.3136
Onchocerca volvulus 0.0074 0.0087 0.0079
Toxoplasma gondii hypothetical protein 0.0118 0.0464 0.0763
Trypanosoma cruzi trypanothione reductase, putative 0.073 0.5756 1
Schistosoma mansoni tyrosine kinase 0.0559 0.4282 0.4932
Loa Loa (eye worm) hypothetical protein 0.0118 0.0464 0.0464
Trichomonas vaginalis cgi-62, putative 0.0074 0.0087 0.0374
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0253 0.1633 0.2803
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0253 0.1633 0.2803
Plasmodium falciparum cysteine repeat modular protein 2 0.0118 0.0464 0.0763
Plasmodium falciparum glutathione reductase 0.0253 0.1633 0.2803
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0253 0.1633 0.2803
Giardia lamblia Giardia trophozoite antigen GTA-1 0.0074 0.0087 0.0374
Trypanosoma cruzi Kinesin-13 5, putative 0.0074 0.0087 0.0105
Schistosoma mansoni Protein aveugle 0.0074 0.0087 0.007
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0253 0.1633 0.2803
Schistosoma mansoni Protein aveugle 0.0074 0.0087 0.007
Plasmodium vivax protein kinase, putative 0.0093 0.0252 0.0391
Echinococcus multilocularis epidermal growth factor receptor 0.1065 0.8654 0.9854
Schistosoma mansoni polyhomeotic 0.0074 0.0087 0.007
Onchocerca volvulus 0.0422 0.3098 0.4054
Echinococcus granulosus liprin alpha 2 0.0074 0.0087 0.0069
Brugia malayi coiled-coil like protein 1 0.0074 0.0087 0.0101
Toxoplasma gondii thioredoxin reductase 0.073 0.5756 1
Echinococcus granulosus histone acetyltransferase myst3 0.0074 0.0087 0.0069
Echinococcus granulosus polyhomeotic proximal chromatin protein 0.0074 0.0087 0.0069
Onchocerca volvulus 0.0074 0.0087 0.0079
Plasmodium vivax glutathione reductase, putative 0.073 0.5756 1
Echinococcus granulosus liprin alpha 2 0.0074 0.0087 0.0069
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0253 0.1633 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.1065 0.8654 0.8654
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0253 0.1633 0.2803
Loa Loa (eye worm) hypothetical protein 0.0074 0.0087 0.0087
Loa Loa (eye worm) hypothetical protein 0.0074 0.0087 0.0087
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0253 0.1633 0.1862
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0253 0.1633 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0087 0.0087
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.073 0.5756 1
Echinococcus multilocularis sphingomyelin synthase protein 1 0.0074 0.0087 0.0069
Trypanosoma brucei trypanothione reductase 0.073 0.5756 1
Brugia malayi Sphingomyelin synthase-related 1 0.0074 0.0087 0.0101
Echinococcus multilocularis Sterile alpha motif SAM 0.0074 0.0087 0.0069
Echinococcus multilocularis endonuclease reverse transcriptase 0.0118 0.0464 0.0499
Brugia malayi sterile alpha and TIR motif containing protein 1 isoform a 0.0074 0.0087 0.0101
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0253 0.1633 0.2803
Echinococcus multilocularis epidermal growth factor receptor 0.0578 0.4446 0.5047
Brugia malayi Thioredoxin reductase 0.073 0.5756 0.6651
Onchocerca volvulus 0.0074 0.0087 0.0079
Echinococcus multilocularis liprin alpha 2 0.0074 0.0087 0.0069
Loa Loa (eye worm) hypothetical protein 0.0074 0.0087 0.0087
Schistosoma mansoni lar interacting protein (lip)-related protein 0.0074 0.0087 0.007
Schistosoma mansoni tyrosine kinase 0.0559 0.4282 0.4932
Onchocerca volvulus 0.0118 0.0464 0.0577
Entamoeba histolytica hypothetical protein 0.0118 0.0464 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0253 0.1633 0.2803
Onchocerca volvulus 0.0074 0.0087 0.0079

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = -7.66 Activity at human GHS-R1a receptor in rat pitutary cells assessed as GH release ChEMBL. 16722627
EC50 (functional) = -7.66 Agonist activity at human GHS-R1 ChEMBL. 17329109
EC50 (binding) = 22 nM Activity at human GHS-R1a receptor in rat pitutary cells assessed as GH release ChEMBL. 16722627
EC50 (functional) = 22 nM Agonist activity at human GHS-R1 ChEMBL. 17329109
EC50 (functional) = 0.022 uM Compound was tested for intrinsic growth hormone(GH) secretory potency in the rat pituitary cell assay ChEMBL. No reference

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

2 literature references were collected for this gene.

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