Detailed information for compound 169137

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 657.801 | Formula: C31H39N5O7S2
  • H donors: 7 H acceptors: 7 LogP: -0.24 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C1CNC(=O)[C@@H](CSSC2(C(NC(=O)C(N1)Cc1ccccc1)C(=O)O)CCCCC2)NC(=O)C(Cc1ccc(cc1)O)N
  • InChi: 1S/C31H39N5O7S2/c32-22(15-20-9-11-21(37)12-10-20)27(39)35-24-18-44-45-31(13-5-2-6-14-31)26(30(42)43)36-29(41)23(16-19-7-3-1-4-8-19)34-25(38)17-33-28(24)40/h1,3-4,7-12,22-24,26,37H,2,5-6,13-18,32H2,(H,33,40)(H,34,38)(H,35,39)(H,36,41)(H,42,43)/t22?,23?,24-,26?/m1/s1
  • InChiKey: MQYWDLSEPZPWJI-NTEQPAQKSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Loa Loa (eye worm) adenosylhomocysteinase 0.1125 1 1
Brugia malayi MH2 domain containing protein 0.014 0.0904 0.0904
Schistosoma mansoni adenosylhomocysteinase 0.0696 0.604 0.604
Schistosoma mansoni adenosylhomocysteinase 0.1125 1 1
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0046 0.0034 0.0034
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0631 0.5433 0.5433
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.1125 1 0.5
Leishmania major S-adenosylhomocysteine hydrolase 0.1125 1 0.5
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0046 0.0034 0.0034
Echinococcus granulosus adenosylhomocysteinase 0.1125 1 1
Loa Loa (eye worm) hypothetical protein 0.032 0.2565 0.254
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0046 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0346 0.28 0.2775
Trichomonas vaginalis adenosylhomocysteinase, putative 0.1125 1 1
Brugia malayi Protein-tyrosine phosphatase 0.0366 0.299 0.299
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0117 0.069 0.0658
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0046 0.0034 0.0034
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.1125 1 0.5
Toxoplasma gondii adenosylhomocysteinase, putative 0.1125 1 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.008 0.0349 0.0349
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0046 0.0034 0.0034
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.1125 1 0.5
Onchocerca volvulus 0.0341 0.2755 0.5
Loa Loa (eye worm) hypothetical protein 0.032 0.2565 0.254
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.1125 1 0.5
Schistosoma mansoni adenosylhomocysteinase 0.0696 0.604 0.604
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.0904 0.0872
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.1125 1 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0046 0.0034 0.0034
Echinococcus granulosus tm gpcr rhodopsin 0.0631 0.5433 0.5433
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0046 0.0034 0.0034
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.1125 1 0.5
Loa Loa (eye worm) hypothetical protein 0.032 0.2565 0.254
Echinococcus multilocularis adenosylhomocysteinase 0.1125 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.0904 0.0872
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0046 0.0034 0.0034
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.1125 1 0.5
Trichomonas vaginalis adenosylhomocysteinase, putative 0.1125 1 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0046 0.0034 0.0034
Entamoeba histolytica adenosylhomocysteinase, putative 0.1125 1 1
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0046 0.0034 0.0034
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0046 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0117 0.069 0.0658
Brugia malayi Calcitonin receptor-like protein seb-1 0.0117 0.069 0.069
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.1125 1 0.5
Schistosoma mansoni hypothetical protein 0.008 0.0349 0.0349
Schistosoma mansoni adenosylhomocysteinase 0.0696 0.604 0.604
Plasmodium falciparum adenosylhomocysteinase 0.1125 1 0.5
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0046 0.0034 0.0034
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0046 0.0034 0.0034
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0046 0.0034 0.0034
Schistosoma mansoni protein tyrosine phosphatase 0.0046 0.0034 0.0034
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0046 0.0034 0.0034
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0117 0.069 0.069
Loa Loa (eye worm) hypothetical protein 0.008 0.0349 0.0315
Schistosoma mansoni adenosylhomocysteinase 0.0696 0.604 0.604

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.0564 nM The compound was tested In vitro for the ability to inhibit electrically induced contractions of the mouse vas deferens ChEMBL. 2536436
IC50 (functional) = 0.0745 nM The compound was tested In vitro for the ability to inhibit electrically induced contractions of the mouse vas deferens ChEMBL. 2536436
IC50 (functional) = 13.3 nM The compound was tested In vitro for the ability to inhibit electrically induced contractions of the guinea pig ileum ChEMBL. 2536436
IC50 (functional) = 13.7 nM The compound was tested In vitro for the ability to inhibit electrically induced contractions of the guinea pig ileum ChEMBL. 2536436
Ki (binding) = 0.63 nM The compound was tested for the ability to displace opioid receptor delta specific radioligand [3H]-DPDPE ChEMBL. 2536436
Ki (binding) = 0.94 nM The compound was tested for the ability to displace delta-receptor specific radioligand [3H]-DPDPE ChEMBL. 2536436
Ki (binding) = 2.3 nM The compound was tested for the ability to displace opioid receptor delta specific radioligand [3H]-DSLET ChEMBL. 2536436
Ki (binding) = 3.27 nM The compound was tested for the ability to displace delta-receptor specific radioligand [3H]-DSLET ChEMBL. 2536436
Ki (binding) = 14.4 nM The compound was tested for the ability to displace Opioid receptor mu 1 specific radioligand [3H]-DAGO ChEMBL. 2536436
Ki (binding) = 20.9 nM The compound was tested for the ability to displace mu-receptor specific radioligand [3H]-DAGO ChEMBL. 2536436
Ratio (binding) = 178 Ratio of inhibition of electrically induced contractions in GPI and MVD ChEMBL. 2536436
Ratio (functional) = 242 Ratio of inhibition of electrically induced contractions in GPI and MVD ChEMBL. 2536436

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.