Detailed information for compound 995127

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.495 | Formula: C23H28N4
  • H donors: 2 H acceptors: 2 LogP: 5.91 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CNc1cc(CCc2ccccc2)nc(n1)NCc1ccccc1)C
  • InChi: 1S/C23H28N4/c1-18(2)16-24-22-15-21(14-13-19-9-5-3-6-10-19)26-23(27-22)25-17-20-11-7-4-8-12-20/h3-12,15,18H,13-14,16-17H2,1-2H3,(H2,24,25,26,27)
  • InChiKey: NZSOCGCVTLRCCI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens estrogen receptor 1 Starlite/ChEMBL References

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
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0291 0.4074 1
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.034 0.4806 0.6148
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0081 0.0928 0.1187
Treponema pallidum UDP-N-acetylenolpyruvoylglucosamine reductase 0.0542 0.7817 1
Chlamydia trachomatis UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase 0.0158 0.2087 0.1683
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.0158 0.2087 0.267
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.0158 0.2087 0.267
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0027 0.0121 1
Chlamydia trachomatis UDP-N-acetylenolpyruvoylglucosamine reductase 0.0542 0.7817 1
Echinococcus multilocularis microtubule associated protein 2 0.0688 1 1
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0081 0.0928 0.1049
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylenolpyruvoylglucosamine reductase 0.0542 0.7817 1
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0027 0.0121 1
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0158 0.2087 0.2555
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0027 0.0121 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.4074 1
Schistosoma mansoni microtubule-associated protein tau 0.0688 1 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0142 0.1847 0.2362
Schistosoma mansoni folylpolyglutamate synthase 0.0027 0.0121 0.0121
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.034 0.4806 0.6148
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0081 0.0928 0.1187
Mycobacterium tuberculosis Possible ligase 0.0027 0.0121 0.0154
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.4074 1
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0158 0.2087 0.267
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl tripeptide synthase 0.0081 0.0928 0.1187
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0027 0.0121 0.5
Mycobacterium ulcerans UDP-N-acetylmuramyl tripeptide synthase 0.0027 0.0121 0.0154
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0291 0.4074 1
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0027 0.0121 1
Mycobacterium tuberculosis Probable UDP-N-acetylenolpyruvoylglucosamine reductase MurB (UDP-N-acetylmuramate dehydrogenase) 0.0542 0.7817 1
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.0158 0.2087 0.267
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0142 0.1847 0.2362
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0027 0.0121 0.0121
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0142 0.1847 0.2243
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0158 0.2087 0.267
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0027 0.0121 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.4074 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.4074 1
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0027 0.0121 0.0121
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.4074 1
Treponema pallidum fructose-bisphosphate aldolase 0.0291 0.4074 0.5211
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.0158 0.2087 0.267
Loa Loa (eye worm) FolC protein 0.0027 0.0121 1
Brugia malayi FolC bifunctional protein 0.0027 0.0121 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramoylalanine-D-glutamate ligase 0.0027 0.0121 0.0154
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0027 0.0121 0.0121
Mycobacterium leprae Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0182 0.2439 0.3012
Mycobacterium tuberculosis Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0182 0.2439 0.312
Treponema pallidum UDP-N-acetylmuramoylalanine--D-glutamate ligase (murD) 0.0081 0.0928 0.1187
Mycobacterium ulcerans UDP-N-acetylenolpyruvoylglucosamine reductase 0.0542 0.7817 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.4074 1
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0081 0.0928 0.1187
Trypanosoma cruzi folylpolyglutamate synthetase 0.0027 0.0121 1
Mycobacterium leprae PROBABLE UDP-N-ACETYLENOLPYRUVOYLGLUCOSAMINE REDUCTASE MURB (UDP-N-ACETYLMURAMATE DEHYDROGENASE) 0.0542 0.7817 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.4074 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0291 0.4074 1
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0027 0.0121 0.0121
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.034 0.4806 0.6148
Leishmania major folylpolyglutamate synthetase 0.0027 0.0121 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.4074 1
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0027 0.0121 0.0296
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.0081 0.0928 0.1187
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.034 0.4806 0.563

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.5 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) = 7.6 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) = 0.04 % Displacement of [3H]estradiol from full length purified human ERalpha relative to estradiol ChEMBL. 18785725
RBA (binding) = 0.076 % Displacement of [3H]estradiol from full length purified human ERbeta 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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