Detailed information for compound 1573395

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 578.677 | Formula: C34H30N2O5S
  • H donors: 0 H acceptors: 5 LogP: 4.22 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1C[C@H]2[C@@H]([C@H]3[C@@H]1[C@H](c1cccc4c1cccc4)N(C3)S(=O)(=O)c1ccc(cc1)C)C(=O)N(C2=O)Cc1ccccc1
  • InChi: 1S/C34H30N2O5S/c1-21-14-16-24(17-15-21)42(40,41)36-20-28-30-27(33(38)35(34(30)39)19-22-8-3-2-4-9-22)18-29(37)31(28)32(36)26-13-7-11-23-10-5-6-12-25(23)26/h2-17,27-28,30-32H,18-20H2,1H3/t27-,28-,30-,31-,32-/m0/s1
  • InChiKey: XKFIXDPVFCQAEF-JPQUJUHESA-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
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0956 0.2019 1
Plasmodium vivax DNA topoisomerase II, putative 0.0956 0.2019 0.1906
Leishmania major mitochondrial DNA topoisomerase II 0.2205 0.5496 1
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0371 0.039 0.0478
Trypanosoma cruzi DNA topoisomerase II, putative 0.0675 0.1237 0.205
Trichomonas vaginalis DNA topoisomerase II, putative 0.0956 0.2019 1
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0371 0.039 0.0254
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0675 0.1237 0.205
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0281 0.0139 0.0689
Trypanosoma cruzi DNA topoisomerase II, putative 0.0675 0.1237 0.205
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.2166 0.5389 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0956 0.2019 1
Brugia malayi Probable DNA topoisomerase II 0.0956 0.2019 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0956 0.2019 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0675 0.1237 0.205
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0956 0.2019 1
Chlamydia trachomatis DNA gyrase subunit B 0.2574 0.6523 0.6474
Schistosoma mansoni DNA topoisomerase II 0.0956 0.2019 1
Chlamydia trachomatis DNA gyrase subunit A 0.0371 0.039 0.0254
Giardia lamblia DNA topoisomerase II 0.0833 0.1676 1
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.1249 0.2835 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.2205 0.5496 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0956 0.2019 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.2205 0.5496 1
Plasmodium vivax DNA gyrase subunit B, putative 0.3823 1 1
Mycobacterium ulcerans DNA gyrase subunit B 0.3823 1 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.3823 1 1
Plasmodium vivax DNA gyrase subunit A, putative 0.0371 0.039 0.0254
Plasmodium falciparum DNA gyrase subunit B 0.3823 1 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0956 0.2019 1
Loa Loa (eye worm) hypothetical protein 0.0637 0.113 0.5274
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0956 0.2019 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.033 0.0276 0.073
Loa Loa (eye worm) TOPoisomerase family member 0.0956 0.2019 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0956 0.2019 0.358
Plasmodium falciparum DNA gyrase subunit A 0.0371 0.039 0.0254
Leishmania major DNA topoisomerase ii 0.0675 0.1237 0.205
Mycobacterium ulcerans DNA gyrase subunit A 0.0371 0.039 0.0254
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.3823 1 1
Trypanosoma brucei DNA topoisomerase ii 0.2205 0.5496 1
Plasmodium falciparum DNA topoisomerase 2 0.0956 0.2019 0.1906
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0281 0.0139 0.0689
Echinococcus granulosus arachidonate 5 lipoxygenase 0.033 0.0276 0.073
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0371 0.039 0.0254
Entamoeba histolytica DNA topoisomerase II, putative 0.0956 0.2019 1
Schistosoma mansoni lipoxygenase 0.033 0.0276 0.1369
Loa Loa (eye worm) hypothetical protein 0.0637 0.113 0.5274
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.3823 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, 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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