Detailed information for compound 1457389

Basic information

Technical information
  • TDR Targets ID: 1457389
  • Name: T5577252
  • MW: 399.462 | Formula: C17H25N3O6S
  • H donors: 2 H acceptors: 5 LogP: 2.18 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1[N+](=O)[O-])S(=O)(=O)NCCC(=O)NC1CCCCC1C
  • InChi: 1S/C17H25N3O6S/c1-12-5-3-4-6-14(12)19-17(21)9-10-18-27(24,25)13-7-8-16(26-2)15(11-13)20(22)23/h7-8,11-12,14,18H,3-6,9-10H2,1-2H3,(H,19,21)
  • InChiKey: SJONSQPCNAMNIG-UHFFFAOYSA-N  

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 tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037

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
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.6574 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.6574 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.6574 0.5142
Echinococcus granulosus histone deacetylase 3 0.0063 0.335 0.5096
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.3977 0.146
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.6574 0.5142
Brugia malayi histone deacetylase 1 (HD1) 0.0063 0.335 0.057
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.6574 1
Loa Loa (eye worm) histone deacetylase 1 0.0063 0.335 0.057
Echinococcus multilocularis histone deacetylase 1 0.0063 0.335 0.5096
Echinococcus granulosus tar DNA binding protein 0.0061 0.2948 0.4484
Loa Loa (eye worm) histone deacetylase 3 0.0063 0.335 0.057
Echinococcus multilocularis tar DNA binding protein 0.0061 0.2948 0.4484
Brugia malayi histone deacetylase 3 (HD3) 0.0063 0.335 0.057
Toxoplasma gondii histone deacetylase HDAC3 0.0063 0.335 0.5
Schistosoma mansoni histone deacetylase 0.0063 0.335 0.1109
Schistosoma mansoni hypothetical protein 0.0066 0.3977 0.2838
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.6574 1
Trichomonas vaginalis histone deacetylase, putative 0.0063 0.335 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0063 0.335 0.5
Schistosoma mansoni histone deacetylase 0.0063 0.335 0.1109
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0063 0.335 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.335 0.057
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.008 0.6574 1
Echinococcus granulosus histone deacetylase 1 0.0063 0.335 0.5096
Echinococcus multilocularis histone deacetylase 3 0.0063 0.335 0.5096
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.6574 1
Plasmodium falciparum histone deacetylase 1 0.0063 0.335 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0063 0.335 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0063 0.335 0.5
Plasmodium vivax histone deacetylase 1, putative 0.0063 0.335 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0063 0.335 0.5
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.6574 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0097 1 1
Giardia lamblia Histone deacetylase 0.0063 0.335 0.5
Loa Loa (eye worm) hypothetical protein 0.0097 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0063 0.335 0.5
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.6574 1
Brugia malayi latrophilin 2 splice variant baaae 0.0066 0.3977 0.146
Toxoplasma gondii histone deacetylase HDAC2 0.0063 0.335 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0063 0.335 0.5
Brugia malayi Histone deacetylase 1 0.0063 0.335 0.057
Trichomonas vaginalis histone deacetylase, putative 0.0063 0.335 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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