Detailed information for compound 1753118

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 298.36 | Formula: C16H14N2O2S
  • H donors: 1 H acceptors: 3 LogP: 2.36 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(c1scc(n1)c1ccncc1)O
  • InChi: 1S/C16H14N2O2S/c1-20-13-4-2-12(3-5-13)15(19)16-18-14(10-21-16)11-6-8-17-9-7-11/h2-10,15,19H,1H3
  • InChiKey: PTMCRRVLDMVMOO-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 parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196

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
Plasmodium falciparum DNA topoisomerase 2 0.0942 0.2139 0.1904
Plasmodium vivax DNA topoisomerase II, putative 0.0942 0.2139 0.1904
Chlamydia trachomatis DNA gyrase subunit B 0.2537 0.6574 0.6472
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0942 0.2139 1
Schistosoma mansoni DNA topoisomerase II 0.0942 0.2139 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0665 0.137 0.2048
Brugia malayi DNA topoisomerase III 0.0277 0.029 0.124
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0665 0.137 0.2048
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.2137 0.546 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0665 0.137 0.2048
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.0277 0.029 0.0983
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0665 0.137 0.2048
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0362 0.0526 0.0457
Trichomonas vaginalis DNA topoisomerase II, putative 0.0942 0.2139 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0942 0.2139 1
Chlamydia trachomatis DNA gyrase subunit A 0.0362 0.0526 0.0243
Leishmania major mitochondrial DNA topoisomerase II 0.2174 0.5565 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0942 0.2139 0.3576
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0942 0.2139 1
Plasmodium falciparum DNA gyrase subunit A 0.0362 0.0526 0.0243
Brugia malayi DNA topoisomerase III beta-1 0.0277 0.029 0.124
Trypanosoma brucei DNA topoisomerase ii 0.2174 0.5565 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0942 0.2139 1
Brugia malayi GRF zinc finger family protein 0.0277 0.029 0.124
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.3769 1 1
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0277 0.029 0.124
Loa Loa (eye worm) hypothetical protein 0.0628 0.1266 0.5862
Loa Loa (eye worm) TOPoisomerase family member 0.0942 0.2139 1
Onchocerca volvulus 0.0277 0.029 0.124
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0942 0.2139 1
Brugia malayi Probable DNA topoisomerase II 0.0942 0.2139 1
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0362 0.0526 0.0243
Loa Loa (eye worm) hypothetical protein 0.0628 0.1266 0.5862
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0942 0.2139 1
Plasmodium vivax DNA gyrase subunit A, putative 0.0362 0.0526 0.0243
Plasmodium falciparum DNA gyrase subunit B 0.3769 1 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.3769 1 1
Mycobacterium ulcerans DNA gyrase subunit A 0.0362 0.0526 0.0243
Leishmania major DNA topoisomerase ii 0.0665 0.137 0.2048
Mycobacterium ulcerans DNA gyrase subunit B 0.3769 1 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.3769 1 1
Plasmodium vivax DNA gyrase subunit B, putative 0.3769 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.2174 0.5565 1
Giardia lamblia DNA topoisomerase II 0.082 0.1801 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0362 0.0526 0.0243
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0942 0.2139 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0942 0.2139 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.2174 0.5565 1
Loa Loa (eye worm) DNA topoisomerase III 0.0277 0.029 0.124
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.1232 0.2947 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) 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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