Detailed information for compound 1739396

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.827 | Formula: C20H18ClN3O5
  • H donors: 1 H acceptors: 4 LogP: 2.4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCn1c2c3cc(OC)ccc3C(=O)c2c2c(c1=O)cc(cc2)[N+](=O)[O-].Cl
  • InChi: 1S/C20H17N3O5.ClH/c1-28-12-4-6-14-15(10-12)18-17(19(14)24)13-5-3-11(23(26)27)9-16(13)20(25)22(18)8-2-7-21;/h3-6,9-10H,2,7-8,21H2,1H3;1H
  • InChiKey: CPHNGDBSNKQECL-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
Brugia malayi Tyrosyl-DNA phosphodiesterase family 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
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) 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 brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 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
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
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 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
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like 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
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 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
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), 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
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium hominis hypothetical protein 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 granulosus tyrosyl DNA phosphodiesterase 1 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

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
Loa Loa (eye worm) vesicle-fusing ATPase 0.0331 0.5185 1
Mycobacterium ulcerans ATPase 0.0338 0.5325 0.5
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.0536 0.9401 1
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0536 0.9401 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0536 0.9401 0.9401
Mycobacterium tuberculosis Putative conserved ATPase 0.0338 0.5325 0.5
Entamoeba histolytica cdc48-like protein, putative 0.0536 0.9401 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0565 1 1
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0536 0.9401 0.5
Brugia malayi vesicle-fusing ATPase 0.0331 0.5185 1
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0565 1 1
Loa Loa (eye worm) VCP protein 0.0234 0.3172 0.6117
Brugia malayi valosin containing protein 0.0331 0.5185 1
Trichomonas vaginalis spermatogenesis associated factor, putative 0.0565 1 1
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0234 0.3172 0.3172
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0565 1 0.5
Trypanosoma cruzi Valosin-containing protein, putative 0.0536 0.9401 1
Loa Loa (eye worm) hypothetical protein 0.0331 0.5185 1
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative 0.0234 0.3172 0.6117
Trypanosoma brucei Valosin-containing protein 0.0536 0.9401 1
Toxoplasma gondii cell division protein CDC48AP 0.0338 0.5325 0.0000097958
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0234 0.3172 0.3172
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0536 0.9401 1
Giardia lamblia AAA family ATPase 0.0338 0.5325 0.5
Toxoplasma gondii cell division protein CDC48CY 0.0565 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 0.61 uM Growth inhibition of human SF539 cells ChEMBL. 23259865
IC50 (binding) = 15 uM Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis ChEMBL. 23259865
Inhibition (binding) Inhibition of recombinant Top1 (unknown origin) using 3'-[32P]-end-labeled 117 bp oligonucleotide as substrate after 20 mins by SDS-PAGE analysis relative to 1 uM MJ-3-65 ChEMBL. 23259865

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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