Detailed information for compound 22109

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 329.413 | Formula: C18H19NO3S
  • H donors: 1 H acceptors: 3 LogP: 3.26 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1cc(n(c1C(=O)c1ccc(cc1)C1CC1)C)CC(=O)O
  • InChi: 1S/C18H19NO3S/c1-19-14(10-16(20)21)9-15(23-2)17(19)18(22)13-7-5-12(6-8-13)11-3-4-11/h5-9,11H,3-4,10H2,1-2H3,(H,20,21)
  • InChiKey: XGIHPLIJPPQPDM-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
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0088 0.5137 0.6515
Echinococcus multilocularis 0.0117 0.7602 1
Loa Loa (eye worm) endoprotease bli-4 0.0145 1 1
Schistosoma mansoni furin-1 (S08 family) 0.0063 0.2995 0.2995
Loa Loa (eye worm) hypothetical protein 0.0057 0.2465 0.2043
Loa Loa (eye worm) hypothetical protein 0.0145 1 1
Onchocerca volvulus 0.0072 0.3777 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0.3777 0.3428
Brugia malayi celfurPC protein 0.0117 0.7602 0.6146
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.053 0.1032
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.053 0.1032
Echinococcus granulosus furin 0.0145 1 1
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0034 0.053 0.053
Echinococcus granulosus lysine specific histone demethylase 1A 0.0067 0.3295 0.292
Brugia malayi neuroendocrine convertase 1 precursor 0.0091 0.5393 0.2597
Brugia malayi proprotein convertase 2 0.0091 0.5393 0.2597
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0067 0.3295 0.3295
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0088 0.5137 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0067 0.3295 0.391
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.053 0.1032
Loa Loa (eye worm) hypothetical protein 0.0067 0.3295 0.292
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0088 0.5137 0.4865
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0088 0.5137 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.3295 0.292
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.053 0.1032
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0145 1 1
Echinococcus multilocularis neuroendocrine convertase 2 0.0091 0.5393 0.6877
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.053 0.1032
Echinococcus granulosus neuroendocrine convertase 2 0.0091 0.5393 0.5135
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.053 0.1032
Giardia lamblia High cysteine membrane protein Group 2 0.0054 0.2209 1

Activities

Activity type Activity value Assay description Source Reference
ED30 (functional) = 10 mg kg-1 Antiinflammatory activity assessed by inhibition of carrageenan-induced edema in rats at a dose of 15 mg/kg ChEMBL. 2724294
ED50 (functional) = 30 mg kg-1 Analgesic activity of the compound was assessed from the ability of the compound to inhibit phenylquinone-induced writhing in mouse at a dose of 70 mg/kg ChEMBL. 2724294
ED50 (functional) = 30 mg kg-1 Analgesic activity of the compound was assessed from the ability of the compound to inhibit phenylquinone-induced writhing in mouse at a dose of 70 mg/kg ChEMBL. 2724294

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.

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