Detailed information for compound 1539206

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.448 | Formula: C22H22N6O4
  • H donors: 4 H acceptors: 6 LogP: 1.24 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N[C@@H](c1cccc2c1cccc2)C
  • InChi: 1S/C22H22N6O4/c1-11(13-8-4-6-12-5-2-3-7-14(12)13)27-21(31)18-16(29)17(30)22(32-18)28-10-26-15-19(23)24-9-25-20(15)28/h2-11,16-18,22,29-30H,1H3,(H,27,31)(H2,23,24,25)/t11-,16+,17-,18+,22-/m1/s1
  • InChiKey: FDWRSPYZJUTBHV-VVPMANEYSA-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
Mycobacterium ulcerans DNA polymerase IV 0.0021 0 0.5
Schistosoma mansoni jun-related protein 0.0073 0.2375 1
Entamoeba histolytica hypothetical protein 0.0035 0.0651 0.3015
Mycobacterium ulcerans DNA polymerase IV 0.0021 0 0.5
Giardia lamblia DINP protein human, muc B family 0.0021 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0651 0.274
Echinococcus granulosus jun protein 0.009 0.3145 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0068 0.2159 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.2159 1
Entamoeba histolytica hypothetical protein 0.0035 0.0651 0.3015
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0651 0.2069
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.2159 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.3032 0.3032
Brugia malayi hypothetical protein 0.0035 0.0651 0.0651
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0021 0 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0651 0.274
Brugia malayi hypothetical protein 0.0071 0.2262 0.2262
Brugia malayi bZIP transcription factor family protein 0.009 0.3145 0.3145
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0068 0.2159 0.6864
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0068 0.2159 0.6864
Loa Loa (eye worm) follicle stimulating hormone receptor 0.024 1 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0068 0.2159 0.2159
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0021 0 0.5
Schistosoma mansoni hypothetical protein 0.0073 0.2375 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.2159 1
Echinococcus multilocularis jun protein 0.009 0.3145 1
Echinococcus granulosus transcription factor Dp 1 0.004 0.0842 0.2678
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.009 0.3145 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0068 0.2159 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.009 0.3145 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0651 0.2069
Onchocerca volvulus 0.0071 0.2262 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0651 0.3015
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0068 0.2159 0.2159
Entamoeba histolytica hypothetical protein 0.0035 0.0651 0.3015
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0068 0.2159 0.9091
Echinococcus multilocularis transcription factor Dp 1 0.004 0.0842 0.2678
Trichomonas vaginalis DNA polymerase eta, putative 0.0021 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 35.4813 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

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

No literature references available for this target.

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