Detailed information for compound 1583419

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 570.698 | Formula: C33H34N2O5S
  • H donors: 0 H acceptors: 5 LogP: 4.53 Rotable bonds: 4
    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)C1CCCCC1
  • InChi: 1S/C33H34N2O5S/c1-20-14-16-23(17-15-20)41(39,40)34-19-27-29-26(32(37)35(33(29)38)22-10-3-2-4-11-22)18-28(36)30(27)31(34)25-13-7-9-21-8-5-6-12-24(21)25/h5-9,12-17,22,26-27,29-31H,2-4,10-11,18-19H2,1H3/t26-,27-,29-,30-,31-/m0/s1
  • InChiKey: XWHNSJZIPGSKFG-ZZPXSOBZSA-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 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 B, putative 0.3823 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.2205 0.5496 1
Giardia lamblia DNA topoisomerase II 0.0833 0.1676 1
Chlamydia trachomatis DNA gyrase subunit A 0.0371 0.039 0.0254
Schistosoma mansoni DNA topoisomerase II 0.0956 0.2019 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.2205 0.5496 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0956 0.2019 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
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
Echinococcus granulosus arachidonate 5 lipoxygenase 0.033 0.0276 0.073
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0281 0.0139 0.0689
Plasmodium falciparum DNA topoisomerase 2 0.0956 0.2019 0.1906
Trypanosoma brucei DNA topoisomerase ii 0.2205 0.5496 1
Loa Loa (eye worm) hypothetical protein 0.0637 0.113 0.5274
Schistosoma mansoni lipoxygenase 0.033 0.0276 0.1369
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.3823 1 1
Loa Loa (eye worm) TOPoisomerase family member 0.0956 0.2019 1
Plasmodium falciparum DNA gyrase subunit A 0.0371 0.039 0.0254
Toxoplasma gondii DNA topoisomerase 2, putative 0.0956 0.2019 0.358
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.033 0.0276 0.073
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0956 0.2019 1
Loa Loa (eye worm) hypothetical protein 0.0637 0.113 0.5274
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0956 0.2019 1
Plasmodium falciparum DNA gyrase subunit B 0.3823 1 1
Plasmodium vivax DNA gyrase subunit A, putative 0.0371 0.039 0.0254
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.3823 1 1
Mycobacterium ulcerans DNA gyrase subunit A 0.0371 0.039 0.0254
Leishmania major DNA topoisomerase ii 0.0675 0.1237 0.205
Trypanosoma cruzi DNA topoisomerase II, putative 0.0675 0.1237 0.205
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0371 0.039 0.0254
Trichomonas vaginalis DNA topoisomerase II, putative 0.0956 0.2019 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0956 0.2019 1
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0371 0.039 0.0478
Leishmania major mitochondrial DNA topoisomerase II 0.2205 0.5496 1
Plasmodium vivax DNA topoisomerase II, putative 0.0956 0.2019 0.1906
Brugia malayi Probable DNA topoisomerase II 0.0956 0.2019 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0956 0.2019 1
Chlamydia trachomatis DNA gyrase subunit B 0.2574 0.6523 0.6474
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 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
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0675 0.1237 0.205
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0281 0.0139 0.0689
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.2166 0.5389 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0675 0.1237 0.205

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5623 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
Potency (functional) 32.6427 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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