Detailed information for compound 21664

Basic information

Technical information
  • TDR Targets ID: 21664
  • Name: N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl )ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2 -yl]piperidine-4-carboxamide
  • MW: 500.592 | Formula: C28H32N6O3
  • H donors: 6 H acceptors: 3 LogP: 3.19 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=CN[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)C1CCNCC1
  • InChi: 1S/C28H32N6O3/c35-17-32-26(14-20-16-31-24-8-4-2-6-22(20)24)34-28(37)25(33-27(36)18-9-11-29-12-10-18)13-19-15-30-23-7-3-1-5-21(19)23/h1-8,15-18,25-26,29-31H,9-14H2,(H,32,35)(H,33,36)(H,34,37)/t25-,26-/m1/s1
  • InChiKey: RECAIIPHQYWZHM-CLJLJLNGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(1R)-2-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]piperidine-4-carboxamide
  • N-[(1R)-2-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxoethyl]-4-piperidinecarboxamide
  • N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]piperidine-4-carboxamide
  • N-[(1R)-2-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]isonipecotamide

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
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0107 0.5385 0.5
Echinococcus granulosus thymidylate synthase 0.0107 0.5385 0.635
Brugia malayi thymidylate synthase 0.0107 0.5385 0.635
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0137 0.848 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0137 0.848 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0151 1 0.5
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0064 0.0828 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0151 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0151 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0107 0.5385 0.635
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0137 0.848 1
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0137 0.848 1
Onchocerca volvulus 0.0107 0.5385 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0151 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0064 0.0828 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.848 1
Echinococcus multilocularis thymidylate synthase 0.0107 0.5385 0.635
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0151 1 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0107 0.5385 0.5
Loa Loa (eye worm) thymidylate synthase 0.0107 0.5385 0.635
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0064 0.0828 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0064 0.0828 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0137 0.848 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.155 nM Binding affinity towards cloned human Growth hormone secretagogue receptor type I in LLC PK-1 cells using [125I]-[His9]-ghrelin as radioligand ChEMBL. 12646029
IC50 (binding) = 1.155 nM Binding affinity towards cloned human Growth hormone secretagogue receptor type I in LLC PK-1 cells using [125I]-[His9]-ghrelin as radioligand ChEMBL. 12646029
IC50 (binding) = 391 nM Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I]-[Tyr4]-ghrelin as radioligand ChEMBL. 12646029
IC50 (binding) = 391 nM Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I]-[Tyr4]-ghrelin as radioligand ChEMBL. 12646029
Ratio (functional) = 0.82 Ratio of GH release stimulated by 300 ug/kg of compound to that of GH release stimulated by 300 ug/kg of hexarelin in infant rat (sc injection) ChEMBL. 12646029

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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