Detailed information for compound 2020737

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 953.1 | Formula: C47H64N14O8
  • H donors: 11 H acceptors: 8 LogP: -0.46 Rotable bonds: 35
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=N)NCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(=O)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
  • InChi: 1S/C47H64N14O8/c48-38(62)28-34(40(49)64)59-41(65)32(19-10-22-54-46(50)51)57-44(68)37-21-12-24-61(37)45(69)33(20-11-23-55-47(52)53)58-43(67)36(26-30-15-6-2-7-16-30)60-42(66)35(25-29-13-4-1-5-14-29)56-39(63)27-31-17-8-3-9-18-31/h1-9,13-18,32-37H,10-12,19-28H2,(H2,48,62)(H2,49,64)(H,56,63)(H,57,68)(H,58,67)(H,59,65)(H,60,66)(H4,50,51,54)(H4,52,53,55)/t32-,33-,34-,35-,36-,37-/m0/s1
  • InChiKey: LYTQXWUBJRCVGS-DUGSHLAESA-N  


Substructure search Similarity search

Network

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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 granulosus lysine specific demethylase 5A 0.009 0.0795 0.1336
Echinococcus granulosus neuropeptide s receptor 0.0455 0.5321 0.8941
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0506 0.5951 1
Brugia malayi mbt repeat family protein 0.0444 0.5179 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0093 0.0828 0.16
Plasmodium falciparum JmjC domain-containing protein, putative 0.0028 0.0025 0.5
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0318 0.3615 0.6074
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0444 0.5179 1
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0111 0.1049 0.1762
Echinococcus granulosus chromobox protein 2 0.0191 0.2047 0.3441
Onchocerca volvulus 0.0293 0.3307 0.62
Echinococcus multilocularis mitogen activated protein kinase 14 0.0124 0.1218 0.2047
Echinococcus multilocularis mitogen activated protein kinase 14 0.0124 0.1218 0.2047
Echinococcus multilocularis neuropeptide receptor A26 0.0455 0.5321 0.8941
Echinococcus multilocularis lysine specific demethylase 5A 0.0075 0.0608 0.1022
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0124 0.1218 0.5
Onchocerca volvulus 0.0146 0.1491 0.2511
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0093 0.0828 0.1392
Schistosoma mansoni phd finger protein 0.004 0.0165 0.0165
Echinococcus multilocularis mitogen activated protein kinase 11 0.0124 0.1218 0.2047
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0124 0.1218 0.2352
Brugia malayi hypothetical protein 0.0229 0.2517 0.486
Echinococcus multilocularis neuropeptide s receptor 0.0455 0.5321 0.8941
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0124 0.1218 0.5
Echinococcus granulosus polycomb protein SCMH1 0.0258 0.2874 0.483
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.1109 0.2142
Echinococcus multilocularis chromobox protein 2 0.0191 0.2047 0.3441
Echinococcus granulosus SAM and MBT domain containing protein 0.0374 0.4308 0.7239
Brugia malayi mbt repeat family protein 0.0268 0.3004 0.58
Loa Loa (eye worm) hypothetical protein 0.0444 0.5179 1
Echinococcus granulosus survival motor neuron protein 1 0.0229 0.2517 0.4229
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0111 0.1049 0.1762
Loa Loa (eye worm) mbt repeat family protein 0.0268 0.3004 0.58
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0093 0.0828 0.1392
Loa Loa (eye worm) jmjC domain-containing protein 0.0133 0.1324 0.2556
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.1109 0.2142
Loa Loa (eye worm) MBCTL1 0.0093 0.0828 0.16
Plasmodium vivax JmjC domain containing protein 0.0028 0.0025 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0455 0.5321 0.8941
Schistosoma mansoni hypothetical protein 0.0318 0.3615 0.3615
Schistosoma mansoni hypothetical protein 0.0047 0.0254 0.0254
Echinococcus granulosus mitogen activated protein kinase 11 0.0124 0.1218 0.2047
Loa Loa (eye worm) hypothetical protein 0.0093 0.0828 0.16
Schistosoma mansoni survival motor neuron protein 0.0047 0.0254 0.0254
Schistosoma mansoni jumonji/arid domain-containing protein 0.009 0.0795 0.0795
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0254 0.0491
Echinococcus multilocularis polycomb protein SCMH1 0.0258 0.2874 0.483
Echinococcus multilocularis mitogen activated protein kinase 11 0.0124 0.1218 0.2047
Echinococcus granulosus histone acetyltransferase myst3 0.004 0.0165 0.0277
Loa Loa (eye worm) hypothetical protein 0.0229 0.2517 0.486
Echinococcus multilocularis SAM and MBT domain containing protein 0.0374 0.4308 0.7239
Brugia malayi MH2 domain containing protein 0.0116 0.1109 0.2142
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0506 0.5951 1
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0124 0.1218 0.5
Schistosoma mansoni myelin transcription factor 1 myt1 0.0093 0.0828 0.0828
Schistosoma mansoni sex comb on midleg homolog 0.0258 0.2874 0.2874
Schistosoma mansoni chromobox protein 0.0191 0.2047 0.2047
Schistosoma mansoni sex comb on midleg homolog 0.0258 0.2874 0.2874
Echinococcus granulosus mitogen activated protein kinase 14 0.0124 0.1218 0.2047
Toxoplasma gondii PLU-1 family protein 0.0043 0.0204 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0093 0.0828 0.1392
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0124 0.1218 0.5
Brugia malayi hypothetical protein 0.0146 0.1491 0.2879
Brugia malayi P38 map kinase family protein 2 0.0124 0.1218 0.2352
Echinococcus granulosus histone acetyltransferase MYST2 0.0093 0.0828 0.1392
Loa Loa (eye worm) hypothetical protein 0.0146 0.1491 0.2879
Echinococcus multilocularis histone acetyltransferase myst3 0.004 0.0165 0.0277
Echinococcus multilocularis survival motor neuron protein 1 0.0229 0.2517 0.4229
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0318 0.3615 0.6074
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0374 0.4308 0.4308
Brugia malayi jmjC domain containing protein 0.0133 0.1324 0.2556
Schistosoma mansoni jumonji/arid domain-containing protein 0.009 0.0795 0.0795

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Agonist activity at human NMUR2 expressed in CHO cells assessed as intracellular calcium flux at 1 and 10 nM by Fluo-4 AM dye based fluorometric imaging method relative to 1000 nM human neuromedin U ChEMBL. 25815150
Activity (functional) Agonist activity at human NMUR1 expressed in CHO cells assessed as intracellular calcium flux at 1 and 10 nM by Fluo-4 AM dye based fluorometric imaging method relative to 1000 nM human neuromedin U ChEMBL. 25815150

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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