Detailed information for compound 25285

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 713.606 | Formula: C30H41Cl4N3O4S2
  • H donors: 1 H acceptors: 4 LogP: 10.11 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCC1c2c(CCN1S(=O)(=O)NS(=O)(=O)N1CCc3c(C1CCCCCC)c(Cl)c(cc3)Cl)ccc(c2Cl)Cl
  • InChi: 1S/C30H41Cl4N3O4S2/c1-3-5-7-9-11-25-27-21(13-15-23(31)29(27)33)17-19-36(25)42(38,39)35-43(40,41)37-20-18-22-14-16-24(32)30(34)28(22)26(37)12-10-8-6-4-2/h13-16,25-26,35H,3-12,17-20H2,1-2H3
  • InChiKey: QCGMECRGJWRHQO-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
Wolbachia endosymbiont of Brugia malayi AICAR transformylase/IMP cyclohydrolase PurH 0.0478 0.5602 0.5349
Leishmania major folylpolyglutamate synthetase 0.0207 0.1218 1
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0207 0.1218 1
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0207 0.1218 0.1332
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0207 0.1218 0.0713
Brugia malayi dihydrofolate reductase family protein 0.0356 0.3636 1
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0749 1 1
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0207 0.1218 1
Brugia malayi Dihydrofolate reductase 0.0356 0.3636 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0356 0.3636 0.3269
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0207 0.1218 1
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0207 0.1218 1
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0207 0.1218 0.0713
Mycobacterium tuberculosis Probable bifunctional purine biosynthesis protein PurH: phosphoribosylaminoimidazolecarboxamide formyltransferase (AICAR transfo 0.0478 0.5602 1
Trypanosoma cruzi folylpolyglutamate synthetase 0.0207 0.1218 1
Loa Loa (eye worm) dihydrofolate reductase 0.0356 0.3636 1
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0207 0.1218 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0356 0.3636 0.6111
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0207 0.1218 1
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0207 0.1218 1
Schistosoma mansoni dihydrofolate reductase 0.0356 0.3636 1
Echinococcus granulosus dihydrofolate reductase 0.0356 0.3636 1
Echinococcus multilocularis dihydrofolate reductase 0.0356 0.3636 1
Chlamydia trachomatis dihydrofolate reductase 0.0356 0.3636 0.5
Onchocerca volvulus 0.0165 0.0545 0.447
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0356 0.3636 0.3269
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0749 1 1
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0207 0.1218 0.5
Mycobacterium ulcerans bifunctional phosphoribosylaminoimidazolecarboxamide formyltransferase/IMP cyclohydrolase 0.0478 0.5602 0.5349
Mycobacterium leprae Probable bifunctional purine biosynthesis protein PurH : phosphoribosylaminoimidazolecarboxamide formyltransferase (aicar transf 0.0478 0.5602 0.5349

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 5 % Percent inhibition of SRS-A induced contraction minus percent inhibition of 25 mM KCl induced contractions at a conc of 5(microM) ChEMBL. 7143363

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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