Detailed information for compound 985187

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.46 | Formula: C21H21NO6S
  • H donors: 3 H acceptors: 6 LogP: 4.04 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C(C1=CC(=O)c2c(C1=O)c(O)ccc2O)NS(=O)(=O)c1ccccc1C)C
  • InChi: 1S/C21H21NO6S/c1-11(2)20(22-29(27,28)17-7-5-4-6-12(17)3)13-10-16(25)18-14(23)8-9-15(24)19(18)21(13)26/h4-11,20,22-24H,1-3H3
  • InChiKey: XSUIQRCUNDOUFN-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
Loa Loa (eye worm) TK/ABL protein kinase 0.001 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.02 1 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.02 1 0.5
Brugia malayi protein-tyrosine kinase 0.001 0 0.5
Onchocerca volvulus 0.001 0 0.5
Onchocerca volvulus 0.001 0 0.5
Brugia malayi Protein kinase domain containing protein 0.001 0 0.5
Giardia lamblia Rrm3p helicase 0.02 1 0.5
Brugia malayi hypothetical protein 0.001 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0 0.5
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.02 1 1
Trichomonas vaginalis conserved hypothetical protein 0.02 1 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0 0.5
Brugia malayi Protein kinase domain containing protein 0.001 0 0.5
Brugia malayi SRC-1 0.001 0 0.5
Brugia malayi Protein kinase domain containing protein 0.001 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0 0.5
Brugia malayi SH2 domain containing protein 0.001 0 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.02 1 0.5
Onchocerca volvulus 0.001 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0 0.5
Loa Loa (eye worm) SRC-1 0.001 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.001 0 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.02 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.02 1 0.5
Onchocerca volvulus 0.001 0 0.5
Brugia malayi Protein kinase domain containing protein 0.001 0 0.5
Onchocerca volvulus 0.001 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.02 1 1
Loa Loa (eye worm) hypothetical protein 0.001 0 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.02 1 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.001 0 0.5
Brugia malayi SH2 domain containing protein 0.001 0 0.5
Onchocerca volvulus 0.001 0 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.02 1 0.5
Schistosoma mansoni hypothetical protein 0.02 1 1
Brugia malayi Protein kinase domain containing protein 0.001 0 0.5
Loa Loa (eye worm) TK protein kinase 0.001 0 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.02 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.19 uM Cytotoxicity against human HL60 cells by MTT assay ChEMBL. 19111464
IC50 (functional) = 0.79 uM Cytotoxicity agaisnt human HeLa cells by SRB assay ChEMBL. 19111464

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19111464

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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