Detailed information for compound 290478

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.901 | Formula: C22H18ClNO3S
  • H donors: 0 H acceptors: 2 LogP: 5.39 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Oc1ccccc1C(=O)N(c1ccc(cc1)Sc1ccc(cc1)Cl)C
  • InChi: 1S/C22H18ClNO3S/c1-15(25)27-21-6-4-3-5-20(21)22(26)24(2)17-9-13-19(14-10-17)28-18-11-7-16(23)8-12-18/h3-14H,1-2H3
  • InChiKey: HPRUGPJVPMXWBV-UHFFFAOYSA-N  


Substructure search Similarity search

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 undecapaprenyl-phosphate alpha-N-acetylglucosaminyltransferase Rfe 0.1857 0.0411 0.041
Echinococcus granulosus neuropeptide s receptor 0.0542 0.0114 0.275
Echinococcus multilocularis neuropeptide receptor A26 0.0542 0.0114 0.275
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1857 0.0411 1
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1857 0.0411 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.0007 0.0154
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0007 0.0172
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.1857 0.0411 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.0007 0.0154
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0007 0.0006
Loa Loa (eye worm) hypothetical protein 0.0058 0.0004 0.0102
Onchocerca volvulus 0.1857 0.0411 0.5
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1857 0.0411 1
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.1857 0.0411 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0007 0.0006
Schistosoma mansoni inositol monophosphatase 0.0043 0.0001 0.0018
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1857 0.0411 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.0007 0.0154
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.1857 0.0411 0.5
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.1857 0.0411 1
Loa Loa (eye worm) inositol-1 0.0043 0.0001 0.0018
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 1.6813 0.3796 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0007 0.0172
Echinococcus multilocularis neuropeptide s receptor 0.0542 0.0114 0.275
Brugia malayi Inositol-1 0.0043 0.0001 0.0018
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1857 0.0411 1
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1857 0.0411 1
Schistosoma mansoni inositol monophosphatase 0.0043 0.0001 0.0018
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0004 0.0102
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 4.4231 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.0007 0.0154
Echinococcus granulosus neuropeptide receptor A26 0.0542 0.0114 0.275
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0007 0.0006
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 4.4231 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0004 0.0102
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.1857 0.0411 1
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 1.6813 0.3796 0.5
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.1857 0.0411 1
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 4.4231 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.0007 0.0007
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0004 0.0102
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.1857 0.0411 1
Loa Loa (eye worm) hypothetical protein 0.1857 0.0411 1
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.1857 0.0411 1
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.1857 0.0411 0.5

Activities

Activity type Activity value Assay description Source Reference
LD50 (ADMET) mg kg-1 Lethal dose of the compound is determined in mice (iv); No data ChEMBL. No reference
LD50 (ADMET) 0 mg kg-1 Lethal dose of the compound is determined in mice (iv); No data ChEMBL. No reference
Reduction (functional) 0 % Antiinflammatory activity using carrageenan-induced paw edema method in rat at a dose 5 mg/kg ip after 1 hr; No data ChEMBL. No reference
Reduction (functional) 0 % Antiinflammatory activity using carrageenan-induced paw edema method in rat at a dose 5 mg/kg ip after 2 hr; No data ChEMBL. No reference
Reduction (functional) 0 % Antiinflammatory activity using carrageenan-induced paw edema method in rat at a dose 5 mg/kg ip after 3 hr; No data 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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