Detailed information for compound 1933537

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.602 | Formula: C14H15F3N2OS5
  • H donors: 1 H acceptors: 1 LogP: 4.4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(cc2c1SSSSS2)C(F)(F)F)CN1CCCCC1
  • InChi: 1S/C14H15F3N2OS5/c15-14(16,17)9-6-10(13-11(7-9)21-23-25-24-22-13)18-12(20)8-19-4-2-1-3-5-19/h6-7H,1-5,8H2,(H,18,20)
  • InChiKey: OZBJNFROXRJZBR-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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) 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
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein 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
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 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
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus tyrosyl DNA phosphodiesterase 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
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative 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
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 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
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 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
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein 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
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium hominis hypothetical protein 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 braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 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
Echinococcus granulosus biogenic amine 5HT receptor 0.0143 0.7477 1
Echinococcus multilocularis serotonin receptor 0.0143 0.7477 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0124 0.5922 1
Echinococcus granulosus thymidylate synthase 0.0124 0.5922 0.7921
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0124 0.5922 1
Echinococcus multilocularis serotonin receptor 0.0143 0.7477 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0174 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0143 0.7477 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0143 0.7477 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0174 1 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0124 0.5922 0.7921
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.2364 0.3161
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0174 1 1
Chlamydia trachomatis dihydrofolate reductase 0.005 0 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.2364 0.1807
Loa Loa (eye worm) hypothetical protein 0.0143 0.7477 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0174 1 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.2364 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0059 0.068 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.2364 0.1807
Mycobacterium tuberculosis Hypothetical protein 0.0059 0.068 0.1148
Loa Loa (eye worm) thymidylate synthase 0.0124 0.5922 0.7921
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.2364 0.3161
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.2364 0.3161
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0174 1 0.5
Brugia malayi thymidylate synthase 0.0124 0.5922 1
Brugia malayi hypothetical protein 0.0059 0.068 0.1148
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.2364 0.3161
Onchocerca volvulus 0.0124 0.5922 0.5
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.2364 0.3991
Echinococcus multilocularis thymidylate synthase 0.0124 0.5922 0.7921
Mycobacterium ulcerans thymidylate synthase 0.0124 0.5922 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 24.4 uM Cytotoxicity against human HepG2 cells assessed as reduction In cell number after 72 hrs by MTT assay ChEMBL. 25819333
IC50 (binding) = 1.28 uM Inhibition of recombinant TDP1 (unknown origin) assessed as increase in fluorescence ChEMBL. 25819333

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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