Detailed information for compound 16828

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.401 | Formula: C17H18N2O3S
  • H donors: 1 H acceptors: 3 LogP: 4.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C(=O)Nc1scc(n1)c1ccc2c(c1)CCCC2
  • InChi: 1S/C17H18N2O3S/c1-2-22-16(21)15(20)19-17-18-14(10-23-17)13-8-7-11-5-3-4-6-12(11)9-13/h7-10H,2-6H2,1H3,(H,18,19,20)
  • InChiKey: RRMJJGSPLFIJHS-UHFFFAOYSA-N  

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
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.8061 1 1
Mycobacterium ulcerans thymidylate synthase 0.625 0.7696 1
Leishmania major folylpolyglutamate synthetase 0.0303 0.0132 0.0128
Chlamydia trachomatis dihydrofolate reductase 0.4665 0.568 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.8061 1 1
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0303 0.0132 0.0169
Onchocerca volvulus 0.0304 0.0133 0.0103
Echinococcus multilocularis dihydrofolate reductase 0.4665 0.568 0.7334
Brugia malayi thymidylate synthase 0.625 0.7696 1
Brugia malayi Dihydrofolate reductase 0.4665 0.568 0.7334
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0303 0.0132 0.0132
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.1377 0.1498 0.1806
Echinococcus granulosus dihydrofolate reductase 0.4665 0.568 0.7334
Brugia malayi dihydrofolate reductase family protein 0.4665 0.568 0.7334
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.2973 0.3528 0.3442
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0303 0.0132 0.5
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.1377 0.1498 0.1806
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0304 0.0133 0.017
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.625 0.7696 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.8061 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.4665 0.568 0.7334
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0303 0.0132 0.0101
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE) 0.0304 0.0133 0.0002
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.4665 0.568 0.7334
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.4665 0.568 0.7379
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.1377 0.1498 1
Loa Loa (eye worm) thymidylate synthase 0.625 0.7696 1
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase 0.0304 0.0133 0.0002
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.8061 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.625 0.7696 1
Echinococcus multilocularis thymidylate synthase 0.625 0.7696 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.8061 1 1
Onchocerca volvulus 0.625 0.7696 1
Brugia malayi hypothetical protein 0.2973 0.3528 0.449
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.625 0.7696 1
Trichomonas vaginalis conserved hypothetical protein 0.2973 0.3528 1
Echinococcus granulosus thymidylate synthase 0.625 0.7696 1
Schistosoma mansoni dihydrofolate reductase 0.4665 0.568 0.7334
Mycobacterium tuberculosis Hypothetical protein 0.2973 0.3528 0.4583
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.4665 0.568 0.7334

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) 0 mg kg-1 Antiallergic activity by rat passive cutaneous anaphylaxis (PCA) assay when administered iv; ND means no data ChEMBL. 6876084
ED50 (functional) > 10 mg kg-1 Antiallergic activity by rat passive cutaneous anaphylaxis (PCA) assay when administered per orally ChEMBL. 6876084

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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