Detailed information for compound 80129

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 711.914 | Formula: C36H53N7O6S
  • H donors: 7 H acceptors: 6 LogP: 2.36 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 3
  • SMILES: CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C)CC(C)C
  • InChi: 1S/C36H53N7O6S/c1-23(2)20-28(35(48)41-27(32(38)45)17-19-50-4)42-33(46)24(3)39-34(47)30(22-26-14-9-6-10-15-26)43-36(49)29(40-31(44)16-11-18-37)21-25-12-7-5-8-13-25/h5-10,12-15,23-24,27-30H,11,16-22,37H2,1-4H3,(H2,38,45)(H,39,47)(H,40,44)(H,41,48)(H,42,46)(H,43,49)/t24?,27-,28-,29-,30-/m0/s1
  • InChiKey: LJNVNRGOILXPRJ-BDUWVLRXSA-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
Entamoeba histolytica acetyltransferase, GNAT family 0.0042 0 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.0079 0.0026
Trichomonas vaginalis bromodomain-containing protein, putative 0.0046 0.0079 0.5
Echinococcus granulosus geminin 0.0172 0.2649 0.261
Loa Loa (eye worm) hypothetical protein 0.0533 1 1
Loa Loa (eye worm) glutamate receptor 0.017 0.2606 0.2567
Loa Loa (eye worm) hypothetical protein 0.0072 0.0604 0.0554
Loa Loa (eye worm) norepinephrine transporter 0.0122 0.1629 0.1585
Loa Loa (eye worm) hypothetical protein 0.007 0.0566 0.0516
Loa Loa (eye worm) solute carrier family 6 member 4 0.0122 0.1629 0.1585
Schistosoma mansoni egf-like domain protein 0.0072 0.0604 0.0605
Brugia malayi acetyltransferase, GNAT family protein 0.0158 0.2347 0.2902
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0118 0.154 0.1495
Brugia malayi bZIP transcription factor family protein 0.0175 0.2707 0.3357
Loa Loa (eye worm) glutamate receptor 0.0433 0.796 0.795
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0158 0.2347 0.2517
Echinococcus multilocularis geminin 0.0172 0.2649 0.261
Schistosoma mansoni sodium/chloride dependent transporter 0.0122 0.1629 0.1729
Echinococcus granulosus GPCR family 3 C terminal 0.007 0.0566 0.0516
Echinococcus multilocularis Tolloid protein 1 0.0072 0.0604 0.0554
Loa Loa (eye worm) hypothetical protein 0.0122 0.1629 0.1585
Echinococcus granulosus laminin 0.0072 0.0604 0.0554
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0046 0.0079 0.5
Onchocerca volvulus 0.0138 0.194 1
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0111 0.1396 0.1351
Treponema pallidum sodium- and chloride- dependent transporter 0.0122 0.1629 0.5
Toxoplasma gondii calcium binding egf domain-containing protein 0.0072 0.0604 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.1629 0.1585
Echinococcus multilocularis serotonin transporter 0.0122 0.1629 0.1585
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0175 0.2707 0.2668
Schistosoma mansoni hypothetical protein 0.007 0.0566 0.0563
Schistosoma mansoni hypothetical protein 0.0142 0.2038 0.2177
Toxoplasma gondii calcium binding egf domain-containing protein 0.0072 0.0604 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.154 0.1495
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0072 0.0604 0.0554
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0118 0.154 0.1495
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.0079 0.5
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0072 0.0604 0.0697
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.007 0.0566 0.2722
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0118 0.154 0.1631
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0122 0.1629 0.1729
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0122 0.1629 0.1993
Loa Loa (eye worm) hypothetical protein 0.0072 0.0604 0.0554
Schistosoma mansoni hypothetical protein 0.0172 0.2649 0.2848
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0392 0.713 0.895
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0533 1 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0362 0.6528 0.6509
Loa Loa (eye worm) hypothetical protein 0.0072 0.0604 0.0554
Loa Loa (eye worm) hypothetical protein 0.017 0.2609 0.257
Giardia lamblia Histone acetyltransferase GCN5 0.0042 0 0.5
Schistosoma mansoni hypothetical protein 0.0172 0.2649 0.2848
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0072 0.0604 0.0554
Echinococcus multilocularis GPCR, family 3, C terminal 0.007 0.0566 0.0516
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0072 0.0604 0.0605
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0111 0.1396 0.1351
Echinococcus granulosus serotonin transporter 0.0122 0.1629 0.1585
Brugia malayi metabotropic glutamate receptor type 2 0.0211 0.3436 0.4278
Plasmodium falciparum histone acetyltransferase GCN5 0.0042 0 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0118 0.154 0.1631
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0492 0.917 1
Loa Loa (eye worm) serotonin transporter b 0.0122 0.1629 0.1585
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0158 0.2347 0.2307
Loa Loa (eye worm) hypothetical protein 0.0122 0.1629 0.1585
Loa Loa (eye worm) hypothetical protein 0.0072 0.0604 0.0554
Brugia malayi Receptor family ligand binding region containing protein 0.0111 0.1396 0.1699
Schistosoma mansoni jun-related protein 0.0142 0.2038 0.2177
Echinococcus multilocularis jun protein 0.0175 0.2707 0.2668
Echinococcus multilocularis fibrillin 1 0.0072 0.0604 0.0554
Schistosoma mansoni metabotropic glutamate receptor 0.0362 0.6528 0.7102
Brugia malayi metabotropic GABA-B receptor subtype 2 0.007 0.0566 0.0649
Echinococcus multilocularis laminin 0.0072 0.0604 0.0554
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0175 0.2707 0.2668
Brugia malayi Metabotropic glutamate receptor precursor. 0.0433 0.796 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.154 0.1495
Brugia malayi Fibulin-1 precursor 0.0072 0.0604 0.0697
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0072 0.0604 0.0554
Loa Loa (eye worm) hypothetical protein 0.0111 0.1396 0.1351
Echinococcus granulosus jun protein 0.0175 0.2707 0.2668
Brugia malayi Calcium binding EGF domain containing protein 0.0072 0.0604 0.0697
Loa Loa (eye worm) acetyltransferase 0.0158 0.2347 0.2307
Brugia malayi hypothetical protein 0.0138 0.194 0.2386
Onchocerca volvulus Poor gastrulation protein homolog 0.007 0.0566 0.2722
Loa Loa (eye worm) hypothetical protein 0.0072 0.0604 0.0554
Onchocerca volvulus Arrow homolog 0.0072 0.0604 0.2922
Echinococcus granulosus Tolloid protein 1 0.0072 0.0604 0.0554
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0118 0.154 0.1631
Onchocerca volvulus 0.0122 0.1629 0.8354
Schistosoma mansoni metabotropic glutamate receptor 0.0211 0.3436 0.3711
Echinococcus granulosus histone acetyltransferase KAT2B 0.0153 0.2257 0.2216
Echinococcus granulosus metabotropic glutamate receptor 2 0.0362 0.6528 0.6509

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1.2 nM Agonistic activity at tachykinin receptor 1 receptor in guinea pig ileum longitudinal smooth muscle ChEMBL. 1694545
EC50 (functional) = 11.1 nM Agonist activity at tachykinin receptor 2 in the rat colon muscularis mucosae ChEMBL. 1694545

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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