Detailed information for compound 501838

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2199.49 | Formula: C94H155N31O28S
  • H donors: 34 H acceptors: 28 LogP: -13.9 Rotable bonds: 95
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CCCCN)C)CCCNC(=N)N)CCC(=O)N)Cc1ccccc1)CO)[C@H](O)C)CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CO)N)CCCNC(=N)N)CC(=O)N)CCSC
  • InChi: 1S/C94H155N31O28S/c1-48(2)73(122-71(134)42-107-77(137)64(40-69(100)132)119-80(140)60(28-19-36-106-94(103)104)117-87(147)67-39-53-22-10-11-23-54(53)44-125(67)91(151)55(98)45-126)88(148)108-43-72(135)123-74(50(4)129)89(149)109-41-70(133)111-62(31-37-154-6)83(143)113-57(25-13-16-33-96)79(139)114-58(26-14-17-34-97)84(144)124-75(51(5)130)90(150)120-65(46-127)86(146)118-63(38-52-20-8-7-9-21-52)85(145)116-61(29-30-68(99)131)82(142)115-59(27-18-35-105-93(101)102)78(138)110-49(3)76(136)112-56(24-12-15-32-95)81(141)121-66(47-128)92(152)153/h7-11,20-23,48-51,55-67,73-75,126-130H,12-19,24-47,95-98H2,1-6H3,(H2,99,131)(H2,100,132)(H,107,137)(H,108,148)(H,109,149)(H,110,138)(H,111,133)(H,112,136)(H,113,143)(H,114,139)(H,115,142)(H,116,145)(H,117,147)(H,118,146)(H,119,140)(H,120,150)(H,121,141)(H,122,134)(H,123,135)(H,124,144)(H,152,153)(H4,101,102,105)(H4,103,104,106)/t49-,50+,51+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-/m0/s1
  • InChiKey: VMPMAZCMQAZHHS-VOFJOIQMSA-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
Mus musculus neuropeptide S receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis neuropeptides capa receptor neuropeptide S receptor 1 371 aa 330 aa 19.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0051 0 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0051 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0051 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0341 0.5721 1
Leishmania major carnitine/choline acetyltransferase, putative 0.0051 0 0.5
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0051 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0051 0 0.5
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0051 0 0.5
Onchocerca volvulus 0.0051 0 0.5
Schistosoma mansoni choline o-acyltransferase 0.0341 0.5721 1
Trypanosoma cruzi hypothetical protein, conserved 0.0051 0 0.5
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0051 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0051 0 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0051 0 0.5
Echinococcus multilocularis neuropeptide s receptor 0.0558 1 1
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0051 0 0.5
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0051 0 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0051 0 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0051 0 0.5
Leishmania major carnitine palmitoyltransferase-like protein 0.0051 0 0.5
Onchocerca volvulus 0.0051 0 0.5
Echinococcus multilocularis neuropeptide receptor A26 0.0558 1 1
Brugia malayi Choline O-acetyltransferase 0.0341 0.5721 1
Trypanosoma cruzi hypothetical protein, conserved 0.0051 0 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0051 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0051 0 0.5
Onchocerca volvulus 0.0051 0 0.5
Brugia malayi Choline O-acetyltransferase 0.0341 0.5721 1
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0051 0 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0051 0 0.5
Onchocerca volvulus 0.0051 0 0.5
Loa Loa (eye worm) choline O-acetyltransferase 0.0341 0.5721 1
Echinococcus granulosus choline O acetyltransferase 0.0341 0.5721 0.5721
Echinococcus granulosus neuropeptide receptor A26 0.0558 1 1
Echinococcus multilocularis choline O acetyltransferase 0.0341 0.5721 0.5721

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = -8.09 Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization ChEMBL. 18181564
Emax (functional) = 244 % Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization relative to baseline ChEMBL. 18181564
Emax (functional) = 244 % Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization relative to baseline ChEMBL. 18181564
Log EC50 (functional) = 8.09 Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization ChEMBL. 18181564

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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