Detailed information for compound 452560

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 528.665 | Formula: C31H38N5O3+
  • H donors: 4 H acceptors: 3 LogP: 3.16 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCNC(=O)NCc1ccccc1c1ccc(cc1)CN1C(=O)[C@@H](CCc2c1cccc2)NC(=O)C([NH3+])(C)C
  • InChi: 1S/C31H37N5O3/c1-4-33-30(39)34-19-24-10-5-7-11-25(24)22-15-13-21(14-16-22)20-36-27-12-8-6-9-23(27)17-18-26(28(36)37)35-29(38)31(2,3)32/h5-16,26H,4,17-20,32H2,1-3H3,(H,35,38)(H2,33,34,39)/p+1/t26-/m1/s1
  • InChiKey: PEMDCAKPTROBPS-AREMUKBSSA-O  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0131 0.0301
Loa Loa (eye worm) hypothetical protein 0.1037 0.4716 0.9775
Schistosoma mansoni tar DNA-binding protein 0.0131 0.0488 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.063 0.2816 0.5
Brugia malayi RNA binding protein 0.0131 0.0488 0.1011
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0153 0.0351
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 0.0134 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0055 0.0134 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0049 0.0109 0.0225
Loa Loa (eye worm) hypothetical protein 0.0104 0.0364 0.0755
Echinococcus multilocularis tar DNA binding protein 0.0131 0.0488 0.1119
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0049 0.0109 0.0225
Loa Loa (eye worm) hypothetical protein 0.0049 0.0109 0.0225
Trichomonas vaginalis glucosylceramidase, putative 0.0173 0.0686 0.2058
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0049 0.0109 0.0225
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0049 0.0109 0.2226
Brugia malayi Steroid receptor seven-up type 2 0.0049 0.0109 0.0225
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.063 0.2816 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0131 0.2689
Brugia malayi RNA recognition motif domain containing protein 0.0131 0.0488 0.1011
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0049 0.0109 0.0249
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.0131 0.0272
Schistosoma mansoni fatty-acid amide hydrolase 0.0104 0.0364 0.746
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0049 0.0109 0.0225
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0049 0.0109 0.2226
Brugia malayi nuclear hormone receptor 0.0049 0.0109 0.0225
Echinococcus granulosus mitogen activated protein kinase 0.0055 0.0134 0.2746
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0049 0.0109 0.0225
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0049 0.0109 0.2226
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0131 0.2689
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0049 0.0109 0.0225
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0049 0.0109 0.0225
Onchocerca volvulus Huntingtin homolog 0.0129 0.0479 0.0766
Onchocerca volvulus Huntingtin homolog 0.0129 0.0479 0.0766
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0055 0.0134 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0049 0.0109 0.2226
Schistosoma mansoni nuclear hormone receptor 0.0049 0.0109 0.2226
Echinococcus granulosus tar DNA binding protein 0.0131 0.0488 1
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.0645 0.1904
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0049 0.0109 0.0225
Echinococcus granulosus fatty acid amide hydrolase 1 0.0104 0.0364 0.746
Brugia malayi nuclear hormone receptor 0.1061 0.4825 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0049 0.0109 0.0225
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0131 0.2689
Brugia malayi TAR-binding protein 0.0131 0.0488 0.1011
Brugia malayi hypothetical protein 0.0129 0.0479 0.0993
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.063 0.2816 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0308 0.1314 1
Treponema pallidum fructose-bisphosphate aldolase 0.063 0.2816 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0055 0.0134 0.2746
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0131 0.2689
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0049 0.0109 0.0225
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0153 0.3135
Loa Loa (eye worm) hypothetical protein 0.0049 0.0109 0.0225
Loa Loa (eye worm) RNA binding protein 0.0131 0.0488 0.1011
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0049 0.0109 0.2226
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.063 0.2816 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0109 0.0225
Schistosoma mansoni tar DNA-binding protein 0.0131 0.0488 1
Schistosoma mansoni thyroid hormone receptor 0.0049 0.0109 0.2226
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0049 0.0109 0.0249
Schistosoma mansoni tar DNA-binding protein 0.0131 0.0488 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0251 0.1047 0.2169
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.1047 0.3402
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0153 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0104 0.0364 0.746
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.0645 0.1904
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.063 0.2816 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 0.0134 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0049 0.0109 0.0225
Trypanosoma brucei protein kinase, putative 0.0055 0.0134 0.5
Brugia malayi nuclear receptor NHR-88 0.0049 0.0109 0.0225
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.1047 0.3402
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0049 0.0109 0.0225
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0049 0.0109 0.2226
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.063 0.2816 1
Echinococcus multilocularis FTZ F1 alpha 0.0049 0.0109 0.0249
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.0645 0.1904
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.0131 0.0272
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0153 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0251 0.1047 0.2169
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0049 0.0109 0.0225
Echinococcus granulosus ecdysone induced protein 78C 0.0049 0.0109 0.2226
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0049 0.0109 0.2226
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0049 0.0109 0.2226
Echinococcus multilocularis mitogen activated protein kinase 3 0.0055 0.0134 0.0307
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0104 0.0364 0.0835
Schistosoma mansoni amidase 0.0104 0.0364 0.746
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0049 0.0109 0.0249
Loa Loa (eye worm) hypothetical protein 0.0049 0.0109 0.0225
Brugia malayi ecdysteroid receptor 0.0049 0.0109 0.0225
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.0645 0.1904
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0049 0.0109 0.0225
Trichomonas vaginalis glucosylceramidase, putative 0.0173 0.0686 0.2058
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0049 0.0109 0.2226
Echinococcus multilocularis ecdysone induced protein 78C 0.0049 0.0109 0.0249
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0049 0.0109 0.0225
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0308 0.1314 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.1087 0.4947 1
Schistosoma mansoni retinoic acid receptor RXR 0.0049 0.0109 0.2226
Loa Loa (eye worm) hypothetical protein 0.0049 0.0109 0.0225
Onchocerca volvulus Glucosylceramidase homolog 0.0164 0.0645 0.1108
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0308 0.1314 0.5
Echinococcus granulosus FTZ F1 alpha 0.0049 0.0109 0.2226
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0049 0.0109 0.0225
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0131 0.0488 0.1011
Loa Loa (eye worm) hypothetical protein 0.0049 0.0109 0.0225
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0049 0.0109 0.0249
Schistosoma mansoni coup transcription factor 0.0049 0.0109 0.2226
Giardia lamblia Fructose-bisphosphate aldolase 0.063 0.2816 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0049 0.0109 0.0225
Loa Loa (eye worm) hypothetical protein 0.0129 0.0479 0.0993
Loa Loa (eye worm) TAR-binding protein 0.0131 0.0488 0.1011
Schistosoma mansoni steroid hormone receptor ad4bp 0.0049 0.0109 0.2226
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.063 0.2816 1
Schistosoma mansoni serine/threonine protein kinase 0.0055 0.0134 0.2746
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0131 0.2689
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.1047 0.3402
Brugia malayi Nuclear hormone receptor-like 1 0.0049 0.0109 0.0225
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.1047 0.3402
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.063 0.2816 1
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.1047 0.3402
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0055 0.0134 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0049 0.0109 0.0225
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0049 0.0109 0.2226
Loa Loa (eye worm) hypothetical protein 0.0049 0.0109 0.0225
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.0645 0.1904
Echinococcus multilocularis thyroid hormone receptor alpha 0.0049 0.0109 0.0249
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0131 0.0301
Loa Loa (eye worm) hypothetical protein 0.0049 0.0109 0.0225
Brugia malayi MAP kinase sur-1 0.0055 0.0134 0.0278
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0104 0.0364 0.0835
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0055 0.0134 0.0278
Brugia malayi amidase 0.0104 0.0364 0.0755
Schistosoma mansoni RAR-like nuclear receptor 0.0049 0.0109 0.2226
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0049 0.0109 0.2226
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0049 0.0109 0.0225
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0049 0.0109 0.0225
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0049 0.0109 0.2226
Trichomonas vaginalis glucosylceramidase, putative 0.0251 0.1047 0.3402
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0049 0.0109 0.0249
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.0645 0.1904
Brugia malayi steroid hormone receptor 0.0049 0.0109 0.0225
Schistosoma mansoni thyroid hormone receptor 0.0049 0.0109 0.2226
Schistosoma mansoni tar DNA-binding protein 0.0131 0.0488 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.063 0.2816 1
Trichomonas vaginalis conserved hypothetical protein 0.0514 0.2274 0.7978
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.0645 0.1904
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0961 0.4362 1
Echinococcus multilocularis mitogen activated protein kinase 0.0055 0.0134 0.0307
Loa Loa (eye worm) hypothetical protein 0.0129 0.0479 0.0993
Loa Loa (eye worm) steroid hormone receptor 0.0049 0.0109 0.0225
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0049 0.0109 0.0249
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0049 0.0109 0.2226
Loa Loa (eye worm) nuclear receptor nhr-7B 0.1061 0.4825 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0153 0.3135
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0049 0.0109 0.0225
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0153 0.3135
Schistosoma mansoni tar DNA-binding protein 0.0131 0.0488 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.063 0.2816 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 6 nM Agonist activity at human GHS-R1 ChEMBL. 17329109
Log EC50 (functional) = 8.22 Agonist activity at human GHS-R1 ChEMBL. 17329109

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.