Detailed information for compound 377055

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1061.26 | Formula: C44H80N14O14S
  • H donors: 16 H acceptors: 14 LogP: -6.55 Rotable bonds: 48
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CCCCN)C)[C@H](CC)C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)CCSC)C)CO
  • InChi: 1S/C44H80N14O14S/c1-8-23(2)35(43(70)53-25(4)37(64)49-21-34(62)55-30(44(71)72)14-10-12-17-46)58-39(66)26(5)50-33(61)20-48-36(63)24(3)51-40(67)28(13-9-11-16-45)56-42(69)31(22-59)57-38(65)27(6)52-41(68)29(15-18-73-7)54-32(60)19-47/h23-31,35,59H,8-22,45-47H2,1-7H3,(H,48,63)(H,49,64)(H,50,61)(H,51,67)(H,52,68)(H,53,70)(H,54,60)(H,55,62)(H,56,69)(H,57,65)(H,58,66)(H,71,72)/t23-,24-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
  • InChiKey: VKLWXHSZGIAZDC-QFGAKHKWSA-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
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0106 0.6436 0.6436
Entamoeba histolytica hypothetical protein 0.004 0.1711 0.5
Echinococcus multilocularis jun protein 0.0094 0.5533 0.5533
Schistosoma mansoni hypothetical protein 0.0021 0.0316 0.007
Echinococcus multilocularis ecdysone induced protein 78C 0.002 0.0254 0.0254
Loa Loa (eye worm) hypothetical protein 0.002 0.0254 0.0254
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.002 0.0254 0.0254
Loa Loa (eye worm) hypothetical protein 0.002 0.0254 0.0254
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.002 0.0254 0.0254
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.1711 0.1711
Entamoeba histolytica hypothetical protein 0.004 0.1711 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0254 0.0254
Echinococcus granulosus jun protein 0.0094 0.5533 0.5533
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.002 0.0254 0.0254
Loa Loa (eye worm) steroid hormone receptor 0.002 0.0254 0.0254
Loa Loa (eye worm) hypothetical protein 0.002 0.0254 0.0254
Echinococcus multilocularis thyroid hormone receptor alpha 0.002 0.0254 0.0254
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0082 0.471 0.471
Brugia malayi Metabotropic glutamate receptor precursor. 0.0127 0.7906 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0254 0.0254
Echinococcus granulosus metabotropic glutamate receptor 2 0.0106 0.6436 0.6436
Echinococcus granulosus retinoic acid receptor rxr beta a 0.002 0.0254 0.0254
Entamoeba histolytica hypothetical protein 0.004 0.1711 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0094 0.5533 0.5533
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0254 0.0254
Echinococcus multilocularis GPCR, family 3, C terminal 0.0021 0.0316 0.0316
Echinococcus granulosus ecdysone induced protein 78C 0.002 0.0254 0.0254
Brugia malayi Receptor family ligand binding region containing protein 0.0033 0.1168 0.1195
Entamoeba histolytica hypothetical protein 0.004 0.1711 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.002 0.0254 0.0254
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0144 0.9148 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0094 0.5533 0.5533
Onchocerca volvulus Poor gastrulation protein homolog 0.0021 0.0316 0.0162
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0254 0.0254
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.002 0.0254 0.0254
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.002 0.0254 0.0254
Schistosoma mansoni jun-related protein 0.0076 0.428 0.4527
Schistosoma mansoni metabotropic glutamate receptor 0.0062 0.3262 0.3382
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.002 0.0254 0.0254
Schistosoma mansoni metabotropic glutamate receptor 0.0106 0.6436 0.695
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0156 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0115 0.7054 0.8887
Echinococcus granulosus nuclear factor of activated T cells 5 0.0082 0.471 0.471
Echinococcus granulosus FTZ F1 alpha 0.002 0.0254 0.0254
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0021 0.0316 0.0162
Schistosoma mansoni transcription factor LCR-F1 0.004 0.1711 0.1638
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.002 0.0254 0.0254
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.002 0.0254 0.0254
Echinococcus multilocularis FTZ F1 alpha 0.002 0.0254 0.0254
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.002 0.0254 0.0254
Loa Loa (eye worm) hypothetical protein 0.002 0.0254 0.0254
Loa Loa (eye worm) hypothetical protein 0.002 0.0254 0.0254
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.1711 0.1711
Brugia malayi bZIP transcription factor family protein 0.0094 0.5533 0.6899
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0033 0.1168 0.1168
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0021 0.0316 0.0081
Loa Loa (eye worm) hypothetical protein 0.002 0.0254 0.0254
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0033 0.1168 0.1168
Schistosoma mansoni hypothetical protein 0.004 0.1711 0.1638
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.002 0.0254 0.0254
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.002 0.0254 0.0254
Loa Loa (eye worm) hypothetical protein 0.0033 0.1168 0.1168
Loa Loa (eye worm) hypothetical protein 0.002 0.0254 0.0254
Echinococcus granulosus GPCR family 3 C terminal 0.0021 0.0316 0.0316
Brugia malayi metabotropic glutamate receptor type 2 0.0062 0.3262 0.3931
Brugia malayi hypothetical protein 0.0074 0.4097 0.5022
Loa Loa (eye worm) glutamate receptor 0.0127 0.7906 0.7906
Loa Loa (eye worm) hypothetical protein 0.0091 0.535 0.535
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.002 0.0254 0.0254
Loa Loa (eye worm) glutamate receptor 0.005 0.241 0.241
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.002 0.0254 0.0254
Loa Loa (eye worm) hypothetical protein 0.0021 0.0316 0.0316
Loa Loa (eye worm) hypothetical protein 0.002 0.0254 0.0254
Brugia malayi hypothetical protein 0.004 0.1711 0.1904
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.002 0.0254 0.0254
Onchocerca volvulus 0.0074 0.4097 1
Schistosoma mansoni hypothetical protein 0.0076 0.428 0.4527
Loa Loa (eye worm) hypothetical protein 0.0156 1 1

Activities

Activity type Activity value Assay description Source Reference
Hemolysis (functional) = 0 % Hemolytic activity towards human erythrocytes is evaluated for magainin 2 at melitinin concentration of 25 ChEMBL. 8487258
Hemolysis (functional) = 1 % Hemolytic activity towards human erythrocytes is evaluated for magainin 2 at melitinin concentration of 50 ChEMBL. 8487258
Hemolysis (functional) = 2 % Hemolytic activity towards human erythrocytes is evaluated for magainin 2 at melitinin concentration of 100 ChEMBL. 8487258
Hemolysis (functional) = 2 % Hemolytic activity towards human erythrocytes is evaluated for magainin 2 at melitinin concentration of 200 ChEMBL. 8487258
MIC (functional) = 100 ug ml-1 Compound tested for in vitro susceptibility against ATCC strain 25922 of E. coli ChEMBL. 8487258
MIC (functional) = 100 ug ml-1 Compound tested for in vitro susceptibility against ATCC strain 27853 of P. aeruginosa ChEMBL. 8487258
MIC (functional) = 100 ug ml-1 Compound tested for in vitro susceptibility against ATCC strain 25922 of E. coli ChEMBL. 8487258
MIC (functional) > 200 ug ml-1 Compound tested for in vitro susceptibility against ATCC strain 29213 of S. aureus ChEMBL. 8487258

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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