Detailed information for compound 913521

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 344.602 | Formula: C16H28N2S3
  • H donors: 0 H acceptors: 2 LogP: 6.73 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CSc1cc(SCC(C)C)nc(n1)SCC(C)C)C
  • InChi: 1S/C16H28N2S3/c1-11(2)8-19-14-7-15(20-9-12(3)4)18-16(17-14)21-10-13(5)6/h7,11-13H,8-10H2,1-6H3
  • InChiKey: LFOJKMYMKNNMCC-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 hypothetical protein 0.005 0.2971 0.2549
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0566 1
Echinococcus multilocularis tar DNA binding protein 0.0126 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.2802 0.2802
Echinococcus granulosus tar DNA binding protein 0.0126 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0566 0.0566
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.2901 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.2901 0.5
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.2971 0.2971
Giardia lamblia Kinase, CMGC MAPK 0.0049 0.2901 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0566 0.0566
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.2971 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0566 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0049 0.2901 0.9707
Echinococcus granulosus mitogen activated protein kinase 0.0049 0.2901 0.2598
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.2901 0.5
Leishmania major hypothetical protein, conserved 0.005 0.2971 1
Schistosoma mansoni hypothetical protein 0.0033 0.1385 0.1018
Loa Loa (eye worm) RNA binding protein 0.0126 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0566 0.0566
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.2802 0.2369
Loa Loa (eye worm) hypothetical protein 0.0033 0.1385 0.1385
Brugia malayi RNA recognition motif domain containing protein 0.0126 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.005 0.2971 1
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.2971 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.2802 0.2369
Brugia malayi hypothetical protein 0.0032 0.1325 0.0804
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0566 0.5
Brugia malayi TAR-binding protein 0.0126 1 1
Schistosoma mansoni tar DNA-binding protein 0.0126 1 1
Schistosoma mansoni tar DNA-binding protein 0.0126 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0566 1
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.2901 0.2598
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0566 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0566 1
Echinococcus multilocularis mitogen activated protein kinase 0.0049 0.2901 0.2598
Plasmodium vivax ataxin-2 like protein, putative 0.005 0.2971 1
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.2901 0.5
Schistosoma mansoni tar DNA-binding protein 0.0126 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0566 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.1385 0.0868
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0566 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0566 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0566 1
Toxoplasma gondii LsmAD domain-containing protein 0.005 0.2971 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0049 0.2901 0.2598
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0566 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0566 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0566 1
Brugia malayi MAP kinase sur-1 0.0049 0.2901 0.2474
Loa Loa (eye worm) TAR-binding protein 0.0126 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0049 0.2901 0.9707
Onchocerca volvulus 0.0024 0.0566 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.2971 1
Mycobacterium ulcerans hypothetical protein 0.0024 0.0566 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0126 1 1
Schistosoma mansoni tar DNA-binding protein 0.0126 1 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0566 0.5
Schistosoma mansoni tar DNA-binding protein 0.0126 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.2971 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0049 0.2901 0.2901
Echinococcus multilocularis mitogen activated protein kinase 3 0.0049 0.2901 0.2598
Loa Loa (eye worm) hypothetical protein 0.0048 0.2802 0.2802

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 1000 uM Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay ChEMBL. 18785725
Ki (binding) > 1000 uM Binding affinity to ERalpha assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay ChEMBL. 18785725
Ki (binding) > 1000 uM Binding affinity to ERbeta assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 by TR-FRET assay ChEMBL. 18785725
RBA (binding) < 0.001 % Displacement of [3H]estradiol from full length purified human ERbeta relative to estradiol ChEMBL. 18785725
RBA (binding) < 0.001 % Displacement of [3H]estradiol from full length purified human ERalpha relative to estradiol ChEMBL. 18785725

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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