Detailed information for compound 1653075

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.55 | Formula: C22H30N2O3S
  • H donors: 2 H acceptors: 3 LogP: 4.2 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(c1ccc(c(c1)C)NS(=O)(=O)C)C)NCc1ccc(cc1)C(C)(C)C
  • InChi: 1S/C22H30N2O3S/c1-15-13-18(9-12-20(15)24-28(6,26)27)16(2)21(25)23-14-17-7-10-19(11-8-17)22(3,4)5/h7-13,16,24H,14H2,1-6H3,(H,23,25)
  • InChiKey: YZAWUNKUBAITJY-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
Rattus norvegicus Vanilloid receptor Starlite/ChEMBL References

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
Loa Loa (eye worm) hypothetical protein 0.0086 0.0977 0.5592
Mycobacterium ulcerans DNA gyrase subunit B 0.0531 1 1
Loa Loa (eye worm) TOPoisomerase family member 0.0124 0.1747 1
Leishmania major mitochondrial DNA topoisomerase II 0.0307 0.5455 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0124 0.1747 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0531 1 1
Leishmania major DNA topoisomerase ii 0.0086 0.0977 0.1791
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0124 0.1747 1
Schistosoma mansoni DNA topoisomerase II 0.0124 0.1747 1
Plasmodium vivax DNA topoisomerase II, putative 0.0124 0.1747 0.1747
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0124 0.1747 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0977 0.5592
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0531 1 0.5
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0531 1 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0531 1 1
Plasmodium falciparum DNA gyrase subunit B 0.0531 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0307 0.5455 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0307 0.5455 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0124 0.1747 1
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0183 0.2938 1
Giardia lamblia DNA topoisomerase II 0.0107 0.1409 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0124 0.1747 1
Chlamydia trachomatis DNA gyrase subunit B 0.0348 0.6292 0.6292
Brugia malayi Probable DNA topoisomerase II 0.0124 0.1747 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0124 0.1747 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0086 0.0977 0.1791
Toxoplasma gondii DNA topoisomerase 2, putative 0.0124 0.1747 0.3202
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0124 0.1747 1
Trypanosoma brucei DNA topoisomerase ii 0.0307 0.5455 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0086 0.0977 0.1791
Trypanosoma cruzi DNA topoisomerase II, putative 0.0086 0.0977 0.1791
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0124 0.1747 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0086 0.0977 0.1791
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0307 0.5455 1
Plasmodium falciparum DNA topoisomerase 2 0.0124 0.1747 0.1747
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0124 0.1747 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) Agonist activity at rat TRPV1 receptor expressed in CHO cells assessed as increase in intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis ChEMBL. 22169633
Ki (functional) = 18.9 nM Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis ChEMBL. 22169633
Ki (binding) = 32.8 nM Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting ChEMBL. 22169633

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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