Detailed information for compound 16623

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.502 | Formula: C19H19N3O4S2
  • H donors: 4 H acceptors: 5 LogP: 0.47 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(=O)O)Nc1scc(n1)c1ccc(cc1)Sc1ccccc1.NCCO
  • InChi: 1S/C17H12N2O3S2.C2H7NO/c20-15(16(21)22)19-17-18-14(10-23-17)11-6-8-13(9-7-11)24-12-4-2-1-3-5-12;3-1-2-4/h1-10H,(H,21,22)(H,18,19,20);4H,1-3H2
  • InChiKey: CANGFTIWIMPAIA-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
Brugia malayi dihydrofolate reductase family protein 0.1813 0.4093 0.4901
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.3598 0.8347 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.3598 0.8347 1
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0098 0.0004 0.0004
Trichomonas vaginalis conserved hypothetical protein 0.1712 0.3851 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0435 0.0809 0.0969
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1813 0.4093 0.4903
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.4291 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.1813 0.4093 0.4901
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.1712 0.3851 0.3849
Chlamydia trachomatis dihydrofolate reductase 0.1813 0.4093 0.5
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0435 0.0809 0.0969
Brugia malayi hypothetical protein 0.1712 0.3851 0.4611
Brugia malayi thymidylate synthase 0.3598 0.8347 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.4291 1 1
Mycobacterium tuberculosis Hypothetical protein 0.1712 0.3851 0.4613
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0435 0.0809 1
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0098 0.0004 0.0004
Brugia malayi Dihydrofolate reductase 0.1813 0.4093 0.4901
Onchocerca volvulus 0.3598 0.8347 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.4291 1 1
Echinococcus granulosus dihydrofolate reductase 0.1813 0.4093 0.4901
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0098 0.0004 0.0004
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.3598 0.8347 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.4291 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1813 0.4093 0.4903
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.4291 1 1
Echinococcus granulosus thymidylate synthase 0.3598 0.8347 1
Mycobacterium ulcerans thymidylate synthase 0.3598 0.8347 1
Echinococcus multilocularis dihydrofolate reductase 0.1813 0.4093 0.4901
Schistosoma mansoni dihydrofolate reductase 0.1813 0.4093 0.4901
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0098 0.0004 0.5
Echinococcus multilocularis thymidylate synthase 0.3598 0.8347 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1813 0.4093 0.4903
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0098 0.0004 0.0004
Loa Loa (eye worm) thymidylate synthase 0.3598 0.8347 1

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) > 30 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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