Detailed information for compound 318120

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 348.486 | Formula: C16H20N4OS2
  • H donors: 1 H acceptors: 3 LogP: 2.57 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C(=S)SCc1ccc2c(c1)c(O)nc(n2)C
  • InChi: 1S/C16H20N4OS2/c1-11-17-14-4-3-12(9-13(14)15(21)18-11)10-23-16(22)20-7-5-19(2)6-8-20/h3-4,9H,5-8,10H2,1-2H3,(H,17,18,21)
  • InChiKey: LLJKJLMNOXGHDX-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 folylpolyglutamate synthase, mitochondrial 0.0206 0.3319 1
Leishmania major folylpolyglutamate synthetase 0.0206 0.3319 1
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0206 0.3319 1
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0206 0.3319 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0178 0.2635 0.2174
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0206 0.3319 0.5
Brugia malayi FolC bifunctional protein 0.0206 0.3319 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0178 0.2635 0.2174
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0206 0.3319 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0178 0.2635 0.7302
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0206 0.3319 1
Onchocerca volvulus 0.0101 0.0782 0.1621
Chlamydia trachomatis dihydrofolate reductase 0.0178 0.2635 0.5
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0456 0.9302 1
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0206 0.3319 1
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0206 0.3319 1
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0206 0.3319 1
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0206 0.3319 0.2977
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0206 0.3319 0.5
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0206 0.3319 0.2977
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0206 0.3319 1
Schistosoma mansoni folylpolyglutamate synthase 0.0206 0.3319 0.0929
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0206 0.3319 1
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0456 0.9302 1
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0206 0.3319 1
Trypanosoma cruzi folylpolyglutamate synthetase 0.0206 0.3319 1
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0456 0.9302 1
Loa Loa (eye worm) FolC protein 0.0206 0.3319 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 10.8 uM In vitro cytotoxic concentration measured against human myelogenous leukemia K562 cells ChEMBL. 15780632
IC50 (functional) = 10.8 uM In vitro cytotoxic concentration measured against human myelogenous leukemia K562 cells ChEMBL. 15780632

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15780632

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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