Detailed information for compound 1746194

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 816.942 | Formula: C42H56N8O9
  • H donors: 8 H acceptors: 8 LogP: 3.14 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCC(Cc1cc(ccc1OC)C(C1NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H]2N(C(=O)[C@H](NC(=O)CNC1=O)Cc1c[nH]c3c1cccc3)CCC2)C(C)C)O)C
  • InChi: 1S/C42H56N8O9/c1-6-24(4)16-26-17-25(13-14-32(26)59-5)38(54)37-41(57)46-20-33(51)47-30(18-27-19-43-29-11-8-7-10-28(27)29)42(58)50-15-9-12-31(50)39(55)44-21-34(52)48-36(23(2)3)40(56)45-22-35(53)49-37/h7-8,10-11,13-14,17,19,23-24,30-31,36-38,43,54H,6,9,12,15-16,18,20-22H2,1-5H3,(H,44,55)(H,45,56)(H,46,57)(H,47,51)(H,48,52)(H,49,53)/t24?,30-,31+,36+,37?,38?/m1/s1
  • InChiKey: DSJWALPDJGTOER-PQVVEJPOSA-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
Homo sapiens tachykinin receptor 2 Starlite/ChEMBL References
Homo sapiens tachykinin receptor 1 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
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) hypothetical protein 0.0041 0.1296 0.0362
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0969 0.0969
Brugia malayi Blistered cuticle protein 3 0.0076 0.3811 0.3704
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0969 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1432 0.0512
Echinococcus granulosus lysosomal alpha glucosidase 0.0164 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.2647 0.2647
Echinococcus multilocularis lysosomal alpha glucosidase 0.0164 1 1
Brugia malayi Bromodomain containing protein 0.0075 0.3737 0.3629
Schistosoma mansoni alpha-glucosidase 0.0141 0.8384 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0969 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0969 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0969 0.5
Onchocerca volvulus 0.0095 0.5107 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0954 0.0954
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0969 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.3432 0.2727
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0969 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0164 1 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0.0969 0.5
Brugia malayi Bromodomain containing protein 0.0038 0.1122 0.097
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0164 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0076 0.3811 0.3146
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0969 0.5
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0969 0.0969
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0969 0.5
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.0969 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.2647 0.2647
Loa Loa (eye worm) hypothetical protein 0.0041 0.1269 0.0331
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0969 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0969 0.0815
Schistosoma mansoni bromodomain containing protein 0.0064 0.2902 0.3461
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0954 0.0954
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0969 0.5
Schistosoma mansoni alpha-glucosidase 0.0141 0.8384 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1127 0.0175
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0969 0.5
Schistosoma mansoni alpha glucosidase 0.0036 0.0969 0.1156
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0.0969 0.5
Trypanosoma brucei glucosidase, putative 0.0036 0.0969 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0969 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.12 uM Displacement of [125I]- substance P binding to human astrocytoma cells (NK1) ChEMBL. 7508512
Ki (binding) = 2.4 uM Displacement of [125I]-NKA substance P binding to human urinary bladder membrane protein (NK2) ChEMBL. 7508512

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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