Detailed information for compound 1654982

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 499.967 | Formula: C24H22ClN3O5S
  • H donors: 3 H acceptors: 2 LogP: 4.89 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)C(=O)NC(=S)Nc1ccc(c(c1)NC(=O)c1ccccc1)Cl
  • InChi: 1S/C24H22ClN3O5S/c1-31-19-11-15(12-20(32-2)21(19)33-3)23(30)28-24(34)26-16-9-10-17(25)18(13-16)27-22(29)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,27,29)(H2,26,28,30,34)
  • InChiKey: HSYJXXQMBVDCDP-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 smoothened, frizzled class receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis smoothened Get druggable targets OG5_134998 All targets in OG5_134998
Echinococcus granulosus smoothened Get druggable targets OG5_134998 All targets in OG5_134998
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134998 All targets in OG5_134998

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
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0175 0.0977 0.1791
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.108 1 0.5
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0624 0.5455 1
Plasmodium falciparum DNA topoisomerase 2 0.0252 0.1747 0.1747
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0252 0.1747 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0175 0.0977 0.1791
Loa Loa (eye worm) hypothetical protein 0.0175 0.0977 0.3021
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.108 1 1
Schistosoma mansoni DNA topoisomerase II 0.0252 0.1747 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0252 0.1747 0.5264
Trypanosoma cruzi DNA topoisomerase II, putative 0.0175 0.0977 0.1791
Loa Loa (eye worm) hypothetical protein 0.0175 0.0977 0.3021
Mycobacterium ulcerans DNA gyrase subunit B 0.108 1 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0252 0.1747 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0252 0.1747 1
Brugia malayi Probable DNA topoisomerase II 0.0252 0.1747 1
Plasmodium vivax DNA gyrase subunit B, putative 0.108 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0624 0.5455 1
Plasmodium falciparum DNA gyrase subunit B 0.108 1 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.108 1 1
Trypanosoma brucei DNA topoisomerase ii 0.0624 0.5455 1
Loa Loa (eye worm) hypothetical protein 0.0402 0.3234 1
Echinococcus granulosus smoothened 0.041 0.3319 1
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0372 0.2938 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0252 0.1747 1
Loa Loa (eye worm) TOPoisomerase family member 0.0252 0.1747 0.5402
Giardia lamblia DNA topoisomerase II 0.0219 0.1409 1
Chlamydia trachomatis DNA gyrase subunit B 0.0708 0.6292 0.6292
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0252 0.1747 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0252 0.1747 1
Echinococcus multilocularis smoothened 0.041 0.3319 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0175 0.0977 0.1791
Leishmania major mitochondrial DNA topoisomerase II 0.0624 0.5455 1
Leishmania major DNA topoisomerase ii 0.0175 0.0977 0.1791
Trichomonas vaginalis DNA topoisomerase II, putative 0.0252 0.1747 1
Plasmodium vivax DNA topoisomerase II, putative 0.0252 0.1747 0.1747
Toxoplasma gondii DNA topoisomerase 2, putative 0.0252 0.1747 0.3202
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0624 0.5455 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0252 0.1747 0.5264

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.19 uM Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay ChEMBL. 22268551
Inhibition (functional) = 69 % Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells at 0.3 uM by luciferase reporter gene assay ChEMBL. 22268551
Inhibition (functional) = 89 % Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells at 3 uM by luciferase reporter gene assay ChEMBL. 22268551

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.