Detailed information for compound 59201

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.952 | Formula: C24H20ClN3O3S
  • H donors: 1 H acceptors: 4 LogP: 4.04 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccnc1)Nc1sc2c(c1C(=O)c1ccccc1Cl)CCN(C2)C(=O)C1CC1
  • InChi: 1S/C24H20ClN3O3S/c25-18-6-2-1-5-16(18)21(29)20-17-9-11-28(24(31)14-7-8-14)13-19(17)32-23(20)27-22(30)15-4-3-10-26-12-15/h1-6,10,12,14H,7-9,11,13H2,(H,27,30)
  • InChiKey: PNXGVZZZOMWEKH-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
Brugia malayi jmjC domain containing protein 0.0093 0.0078 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0007 0.1313
Brugia malayi hypothetical protein 0.0049 0.0025 0.3246
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.0025 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.0007 0.0007
Echinococcus multilocularis thymidine phosphorylase 0.8296 1 1
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0049 0.0025 0.6709
Mycobacterium ulcerans thymidine phosphorylase 0.8296 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0025 0.6936
Plasmodium vivax ataxin-2 like protein, putative 0.0049 0.0025 1
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.2342 0.2798 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0007 0.1313
Plasmodium falciparum ataxin-2 like protein, putative 0.0049 0.0025 1
Schistosoma mansoni jumonji domain containing protein 0.0074 0.0055 1
Toxoplasma gondii LsmAD domain-containing protein 0.0049 0.0025 1
Brugia malayi hypothetical protein 0.0032 0.0004 0.0538
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0007 0.0007
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0007 0.1976
Trypanosoma brucei PAB1-binding protein , putative 0.0049 0.0025 0.5
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.8296 1 1
Onchocerca volvulus Alhambra homolog 0.0028 0 0.5
Echinococcus granulosus jumonji domain containing protein 0.004 0.0013 0.0013
Brugia malayi jmjC domain containing protein 0.0034 0.0007 0.0925
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0037 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0049 0.0025 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0093 0.0078 0.0078
Giardia lamblia PHD finger protein 15 0.0028 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.0025 0.5
Leishmania major hypothetical protein, conserved 0.0049 0.0025 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0093 0.0078 0.0078

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.9 uM In vitro inhibition of lipopolysaccharide stimulated tumor necrosis factor-alpha production in rat whole blood ChEMBL. 12039573

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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