Detailed information for compound 80913

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@H](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+/m1/s1
  • InChiKey: LJNVNRGOILXPRJ-HKBLMNGLSA-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
Rattus norvegicus Neurokinin 2 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 2 receptor   390 aa 328 aa 25.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Neurokinin 1 receptor   407 aa 341 aa 26.1 %
Onchocerca volvulus Phospholipase d-related homolog Neurokinin 2 receptor   390 aa 379 aa 23.5 %
Onchocerca volvulus Neurokinin 2 receptor   390 aa 331 aa 23.9 %
Onchocerca volvulus Neurokinin 2 receptor   390 aa 316 aa 21.2 %
Schistosoma mansoni neuropeptide F-like receptor Neurokinin 2 receptor   390 aa 325 aa 23.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Neurokinin 2 receptor   390 aa 355 aa 26.2 %
Onchocerca volvulus Neurokinin 2 receptor   390 aa 398 aa 22.1 %
Echinococcus granulosus allatostatin A receptor Neurokinin 2 receptor   390 aa 360 aa 25.0 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Neurokinin 2 receptor   390 aa 316 aa 23.7 %
Onchocerca volvulus Neurokinin 2 receptor   390 aa 372 aa 23.4 %
Echinococcus multilocularis allatostatin A receptor Neurokinin 2 receptor   390 aa 360 aa 24.7 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Neurokinin 2 receptor   390 aa 376 aa 20.5 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Neurokinin 2 receptor   390 aa 368 aa 23.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Neurokinin 2 receptor   390 aa 364 aa 22.5 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Neurokinin 2 receptor   390 aa 328 aa 25.6 %
Schistosoma japonicum Rhodopsin, putative Neurokinin 2 receptor   390 aa 346 aa 23.4 %
Onchocerca volvulus Neurokinin 2 receptor   390 aa 318 aa 23.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Histone acetyltransferase GCN5 0.0042 0 0.5
Schistosoma mansoni hypothetical protein 0.0172 0.2649 0.2848
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
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
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
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
Plasmodium falciparum histone acetyltransferase GCN5 0.0042 0 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0492 0.917 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0118 0.154 0.1631
Echinococcus multilocularis GPCR, family 3, C terminal 0.007 0.0566 0.0516
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0072 0.0604 0.0554
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
Brugia malayi Metabotropic glutamate receptor precursor. 0.0433 0.796 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0175 0.2707 0.2668
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
Brugia malayi metabotropic GABA-B receptor subtype 2 0.007 0.0566 0.0649
Echinococcus multilocularis laminin 0.0072 0.0604 0.0554
Schistosoma mansoni metabotropic glutamate receptor 0.0362 0.6528 0.7102
Echinococcus granulosus metabotropic glutamate receptor 2 0.0362 0.6528 0.6509
Echinococcus granulosus Tolloid protein 1 0.0072 0.0604 0.0554
Onchocerca volvulus Arrow homolog 0.0072 0.0604 0.2922
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0118 0.154 0.1631
Onchocerca volvulus 0.0122 0.1629 0.8354
Echinococcus granulosus histone acetyltransferase KAT2B 0.0153 0.2257 0.2216
Schistosoma mansoni metabotropic glutamate receptor 0.0211 0.3436 0.3711
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
Echinococcus granulosus jun protein 0.0175 0.2707 0.2668
Loa Loa (eye worm) acetyltransferase 0.0158 0.2347 0.2307
Brugia malayi Calcium binding EGF domain containing protein 0.0072 0.0604 0.0697
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
Loa Loa (eye worm) hypothetical protein 0.0072 0.0604 0.0554
Loa Loa (eye worm) glutamate receptor 0.017 0.2606 0.2567
Loa Loa (eye worm) norepinephrine transporter 0.0122 0.1629 0.1585
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.0079 0.0026
Trichomonas vaginalis bromodomain-containing protein, putative 0.0046 0.0079 0.5
Entamoeba histolytica acetyltransferase, GNAT family 0.0042 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0533 1 1
Echinococcus granulosus geminin 0.0172 0.2649 0.261
Echinococcus granulosus GPCR family 3 C terminal 0.007 0.0566 0.0516
Echinococcus multilocularis Tolloid protein 1 0.0072 0.0604 0.0554
Echinococcus multilocularis geminin 0.0172 0.2649 0.261
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0158 0.2347 0.2517
Schistosoma mansoni sodium/chloride dependent transporter 0.0122 0.1629 0.1729
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 egf-like domain protein 0.0072 0.0604 0.0605
Brugia malayi acetyltransferase, GNAT family protein 0.0158 0.2347 0.2902
Schistosoma mansoni hypothetical protein 0.0142 0.2038 0.2177
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0175 0.2707 0.2668
Schistosoma mansoni hypothetical protein 0.007 0.0566 0.0563
Echinococcus multilocularis serotonin transporter 0.0122 0.1629 0.1585
Loa Loa (eye worm) hypothetical protein 0.0122 0.1629 0.1585
Onchocerca volvulus 0.0138 0.194 1
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0111 0.1396 0.1351
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0046 0.0079 0.5
Echinococcus granulosus laminin 0.0072 0.0604 0.0554
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
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0122 0.1629 0.1729
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0122 0.1629 0.1993
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
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0118 0.154 0.1495
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.0079 0.5
Toxoplasma gondii calcium binding egf domain-containing protein 0.0072 0.0604 1
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0072 0.0604 0.0554
Loa Loa (eye worm) hypothetical protein 0.0118 0.154 0.1495

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2.7 nM Agonist activity at tachykinin receptor 2 in the rat colon muscularis mucosae ChEMBL. 1694545
EC50 (functional) = 2.7 nM Agonist activity at tachykinin receptor 2 in the rat colon muscularis mucosae ChEMBL. 1694545
EC50 (functional) = 129.9 nM Agonistic activity at tachykinin receptor 1 receptor in guinea pig ileum longitudinal smooth muscle ChEMBL. 1694545
EC50 (functional) = 129.9 nM Agonistic activity at tachykinin receptor 1 receptor in guinea pig ileum longitudinal smooth muscle 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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