Detailed information for compound 1540519

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 755.942 | Formula: C43H57N5O7
  • H donors: 2 H acceptors: 4 LogP: 3.75 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@]3(N(C2=O)CCc2c3[nH]c3c2ccc(c3)CCC(=O)N(C)C)CCC2CCCC2)ccc1OC
  • InChi: 1S/C43H57N5O7/c1-46(2)39(50)14-11-29-9-12-32-33-16-18-48-41(51)31(26-38(49)44-27-30-10-13-36(53-3)37(24-30)54-4)25-34(42(52)47-19-21-55-22-20-47)43(48,40(33)45-35(32)23-29)17-15-28-7-5-6-8-28/h9-10,12-13,23-24,28,31,34,45H,5-8,11,14-22,25-27H2,1-4H3,(H,44,49)/t31-,34-,43+/m1/s1
  • InChiKey: FYJRJYICKAGMKD-DPYVDFQKSA-N  

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
Schistosoma mansoni jun-related protein 0.0073 0.1898 0.275
Brugia malayi hypothetical protein 0.008 0.2177 0.215
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.009 0.2653 0.3925
Schistosoma mansoni hypothetical protein 0.0182 0.676 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.008 0.2177 0.3221
Entamoeba histolytica hypothetical protein 0.008 0.2177 0.5
Echinococcus granulosus jun protein 0.009 0.2653 0.3925
Schistosoma mansoni hypothetical protein 0.0182 0.676 1
Entamoeba histolytica hypothetical protein 0.008 0.2177 0.5
Brugia malayi hypothetical protein 0.0071 0.1787 0.1755
Brugia malayi bZIP transcription factor family protein 0.009 0.2653 0.2631
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0053 0.5
Onchocerca volvulus 0.0162 0.5879 0.5857
Schistosoma mansoni hypothetical protein 0.0056 0.1103 0.1566
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0223 0.8618 0.8667
Loa Loa (eye worm) transcription factor SMAD2 0.0253 0.9936 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0253 0.9936 1
Echinococcus granulosus geminin 0.0182 0.676 1
Schistosoma mansoni hypothetical protein 0.0073 0.1898 0.275
Echinococcus multilocularis jun protein 0.009 0.2653 0.3877
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.009 0.2653 0.3877
Echinococcus multilocularis geminin 0.0182 0.676 1
Brugia malayi hypothetical protein 0.0162 0.5879 0.5895
Loa Loa (eye worm) hypothetical protein 0.0088 0.2543 0.2519
Loa Loa (eye worm) hypothetical protein 0.0162 0.5879 0.5895
Entamoeba histolytica hypothetical protein 0.008 0.2177 0.5
Brugia malayi Pre-SET motif family protein 0.0223 0.8618 0.8667
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0053 0.0078
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.008 0.2177 0.3168
Schistosoma mansoni transcription factor LCR-F1 0.008 0.2177 0.3168
Schistosoma mansoni hypothetical protein 0.008 0.2177 0.3168
Plasmodium vivax SET domain protein, putative 0.0032 0.0053 0.5
Entamoeba histolytica hypothetical protein 0.008 0.2177 0.5
Brugia malayi MH2 domain containing protein 0.0253 0.9936 1
Trichomonas vaginalis set domain proteins, putative 0.0254 1 0.5
Onchocerca volvulus 0.0071 0.1787 0.1743

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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

No literature references available for this target.

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