Detailed information for compound 1680917

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 682.808 | Formula: C38H46N6O6
  • H donors: 6 H acceptors: 6 LogP: 3.23 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N(Cc1ccccc1)C)Cc1ccccc1)NC(=O)c1c[nH]c2c1cccc2)[C@H](O)C
  • InChi: 1S/C38H46N6O6/c1-25(45)34(41-26(2)46)37(49)39-21-13-12-20-32(42-35(47)30-23-40-31-19-11-10-18-29(30)31)36(48)43-33(22-27-14-6-4-7-15-27)38(50)44(3)24-28-16-8-5-9-17-28/h4-11,14-19,23,25,32-34,40,45H,12-13,20-22,24H2,1-3H3,(H,39,49)(H,41,46)(H,42,47)(H,43,48)/t25-,32+,33-,34+/m1/s1
  • InChiKey: QYVYYOAHLLBKSI-MYNQUMAJSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Neurokinin 1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus thyrotropin releasing hormone receptor Neurokinin 1 receptor   407 aa 341 aa 22.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Neurokinin 1 receptor   407 aa 373 aa 23.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Neurokinin 1 receptor   407 aa 341 aa 26.1 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Neurokinin 1 receptor   407 aa 339 aa 20.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0212 0.2779 0.1975
Loa Loa (eye worm) hypothetical protein 0.0122 0.1456 0.5239
Brugia malayi hypothetical protein 0.0122 0.1456 0.2028
Onchocerca volvulus 0.0212 0.2779 0.1975
Plasmodium vivax telomerase reverse transcriptase, putative 0.0193 0.2498 0.5
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0122 0.1456 0.2028
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0076 0.0788 0.1098
Onchocerca volvulus 0.0122 0.1456 0.0505
Onchocerca volvulus 0.0212 0.2779 0.1975
Loa Loa (eye worm) hypothetical protein 0.0122 0.1456 0.5239
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0076 0.0788 0.2836
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0122 0.1456 0.2028
Trichomonas vaginalis conserved hypothetical protein 0.009 0.1002 1
Trypanosoma brucei telomerase reverse transcriptase 0.0193 0.2498 0.5
Toxoplasma gondii RNA-directed DNA polymerase 0.0193 0.2498 0.5
Onchocerca volvulus 0.0212 0.2779 0.1975
Loa Loa (eye worm) hypothetical protein 0.0122 0.1456 0.5239
Loa Loa (eye worm) hypothetical protein 0.009 0.1002 0.3604
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0076 0.0788 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0193 0.2498 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.1002 0.3604
Onchocerca volvulus 0.0212 0.2779 0.1975
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0122 0.1456 0.2028
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0076 0.0788 1
Schistosoma mansoni voltage-gated potassium channel 0.0083 0.089 1
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0212 0.2779 0.387
Loa Loa (eye worm) hypothetical protein 0.0122 0.1456 0.5239
Schistosoma mansoni voltage-gated potassium channel 0.0083 0.089 1
Loa Loa (eye worm) hypothetical protein 0.009 0.1002 0.3604
Brugia malayi hypothetical protein 0.0122 0.1456 0.2028
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0193 0.2498 0.5
Leishmania major telomerase reverse transcriptase, putative 0.0193 0.2498 0.5
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0212 0.2779 1
Brugia malayi LBP/BPI 0.009 0.1002 0.1395
Onchocerca volvulus 0.0122 0.1456 0.0505
Loa Loa (eye worm) hypothetical protein 0.0122 0.1456 0.5239
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0122 0.1456 0.5239
Brugia malayi Telomerase reverse transcriptase 0.0513 0.7181 1
Brugia malayi hypothetical protein 0.009 0.1002 0.1395
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0212 0.2779 0.387
Onchocerca volvulus 0.0212 0.2779 0.1975
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0212 0.2779 0.387
Loa Loa (eye worm) hypothetical protein 0.0212 0.2779 1
Loa Loa (eye worm) hypothetical protein 0.009 0.1002 0.3604
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0122 0.1456 0.5239
Giardia lamblia Telomerase catalytic subunit 0.0193 0.2498 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.0642 0.2309
Onchocerca volvulus 0.0212 0.2779 0.1975
Onchocerca volvulus 0.0212 0.2779 0.1975
Plasmodium falciparum telomerase reverse transcriptase 0.0193 0.2498 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.000000013 M Tested for inhibition against [3H]-SP (substance P) (1 nM) binding to NK1 receptor in guinea pig lung membranes ChEMBL. 7689652
Inhibition (binding) = 100 % Tested for percent inhibition against [3H]-SP (substance P) binding against NK1 receptor ChEMBL. 7689652

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

No literature references available for this target.

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