Detailed information for compound 413206

Basic information

Technical information
  • TDR Targets ID: 413206
  • Name: N-[3-[3-(3-aminopropylamino)propylamino]propy l]dodecane-1-sulfonamide
  • MW: 420.696 | Formula: C21H48N4O2S
  • H donors: 4 H acceptors: 2 LogP: 4.18 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCCS(=O)(=O)NCCCNCCCNCCCN
  • InChi: 1S/C21H48N4O2S/c1-2-3-4-5-6-7-8-9-10-11-21-28(26,27)25-20-14-19-24-18-13-17-23-16-12-15-22/h23-25H,2-22H2,1H3
  • InChiKey: BXGDIFSNNIZEPT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[3-(3-aminopropylamino)propylamino]propyl]-1-dodecanesulfonamide
  • N-[3-[3-(3-azanylpropylamino)propylamino]propyl]dodecane-1-sulfonamide

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
Loa Loa (eye worm) hypothetical protein 0.0052 0.0118 0.0289
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0118 0.0289
Mycobacterium leprae Conserved hypothetical protein 0.1188 0.3343 1
Schistosoma mansoni hypothetical protein 0.0016 0.0018 0.0043
Schistosoma mansoni hypothetical protein 0.0016 0.0018 0.0043
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.0324 0.0794
Brugia malayi Peptidase family C54 containing protein 0.0062 0.0145 0.0355
Echinococcus multilocularis GPCR, family 2 0.0016 0.0018 0.0043
Trypanosoma brucei ubiquitin-protein ligase, putative 0.004 0.0084 0.4211
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0062 0.0145 1
Loa Loa (eye worm) twinkle helicase 0.0115 0.0298 0.0729
Brugia malayi beta-NAC-like protein 0.0036 0.0074 0.0181
Schistosoma mansoni autophagin-1 (C54 family) 0.0062 0.0145 0.0357
Schistosoma mansoni hypothetical protein 0.0177 0.0472 0.1159
Schistosoma mansoni hypothetical protein 0.0177 0.0472 0.1159
Schistosoma mansoni hypothetical protein 0.0016 0.0018 0.0043
Echinococcus multilocularis vesicular acetylcholine transporter 0.1446 0.4074 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.004 0.0084 0.0204
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0018 0.0041
Echinococcus granulosus cysteine protease atg4b 0.0062 0.0145 0.0357
Loa Loa (eye worm) hypothetical protein 0.0036 0.0072 0.0174
Chlamydia trachomatis replicative DNA helicase 0.0403 0.1114 1
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.004 0.0084 0.0204
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.004 0.0084 0.4211
Schistosoma mansoni coup transcription factor 0.0011 0.0001 0.0002
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0001 0.0002
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.004 0.0084 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0145 0.0355
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.004 0.0084 0.4211
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0001 0.0002
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.004 0.0084 1
Treponema pallidum replicative DNA helicase (dnaB) 0.0403 0.1114 1
Entamoeba histolytica peptidase, C54 family 0.0024 0.0039 0.2677
Plasmodium falciparum cysteine protease ATG4, putative 0.0024 0.0039 0.4647
Echinococcus multilocularis Peptidase C54 0.0062 0.0145 0.0357
Schistosoma mansoni vesicular acetylcholine transporter 0.1446 0.4074 1
Loa Loa (eye worm) ICD-1 protein 0.0036 0.0074 0.0181
Brugia malayi vesicular acetylcholine transporter unc-17 0.1446 0.4074 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0001 0.0002
Trypanosoma brucei AUT2/APG4/ATG4 cysteine peptidase, putative 0.0062 0.0145 1
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0074 0.5113
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0001 0.0002
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0001 0.0002
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.004 0.0084 0.5761
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0001 0.0002
Entamoeba histolytica peptidase, C54 family 0.0024 0.0039 0.2677
Trypanosoma cruzi AUT2/APG4/ATG4 cysteine peptidase, putative 0.0062 0.0145 1
Echinococcus multilocularis transcription factor btf3 0.0036 0.0074 0.0182
Leishmania major AUT2/APG4/ATG4 cysteine peptidase, putative 0.0062 0.0145 1
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0001 0.0002
Echinococcus multilocularis geminin 0.0177 0.0472 0.1159
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0001 0.0002
Schistosoma mansoni family C54 unassigned peptidase (C54 family) 0.0062 0.0145 0.0357
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0001 0.0002
Echinococcus granulosus geminin 0.0177 0.0472 0.1159
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0018 0.0043
Echinococcus multilocularis cysteine protease atg4b 0.0062 0.0145 0.0357
Schistosoma mansoni Replicative DNA helicase 0.0403 0.1114 0.2736
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.004 0.0084 1
Leishmania major basic transcription factor 3a, putative 0.0036 0.0074 0.3326
Entamoeba histolytica peptidase, C54 family 0.0024 0.0039 0.2677
Echinococcus granulosus transcription factor btf3 0.0036 0.0074 0.0182
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0072 0.0174
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0001 0.0002
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0001 0.0002
Plasmodium vivax basic transcription factor 3b, putative 0.0036 0.0074 0.8875
Giardia lamblia Replication factor C, subunit 1 0.001 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0001 0.0002
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0001 0.0002
Schistosoma mansoni hypothetical protein 0.0016 0.0018 0.0043
Entamoeba histolytica hypothetical protein 0.0036 0.0074 0.5113
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0001 0.0002
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.0324 0.0794
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.004 0.0084 0.5761
Entamoeba histolytica peptidase, C54 family 0.0024 0.0039 0.2677
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0001 0.0002
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0001 0.0002
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0001 0.0002
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0001 0.0002
Brugia malayi ubiquitin conjugating enzyme protein 13 0.004 0.0084 0.0204
Loa Loa (eye worm) hypothetical protein 0.0016 0.0018 0.0041
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.004 0.0084 0.4211
Schistosoma mansoni family C54 unassigned peptidase (C54 family) 0.0062 0.0145 0.0357
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0001 0.0002
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.004 0.0084 0.0206
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase 0.0403 0.1114 0.27
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0018 0.0043
Echinococcus granulosus Peptidase C54 0.0062 0.0145 0.0357
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0074 0.5113
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0001 0.0002
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0018 0.0041
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0062 0.0145 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0018 0.0043
Schistosoma mansoni transcription factor btf3 0.0036 0.0074 0.0182
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0001 0.0002
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.004 0.0084 0.0206
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0001 0.0002
Schistosoma mansoni hypothetical protein 0.0036 0.0072 0.0176
Trypanosoma cruzi DNA repair protein, putative 0.0035 0.0069 0.2841
Trypanosoma cruzi DNA repair protein, putative 0.0035 0.0069 0.2841
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0018 0.0041
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0001 0.0002
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0062 0.0145 1
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0001 0.0002
Trypanosoma brucei transcription factor BTF3, putative 0.0036 0.0074 0.3326
Trypanosoma cruzi transcription factor btf3, putative 0.0036 0.0074 0.3326
Brugia malayi MH2 domain containing protein 0.0125 0.0324 0.0794
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0018 0.0043
Trypanosoma cruzi transcription factor btf3, putative 0.0036 0.0074 0.3326
Entamoeba histolytica transcription factor BTF3, putative 0.0036 0.0074 0.5113
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0074 0.5113
Echinococcus granulosus GPCR family 2 0.0016 0.0018 0.0043
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.1446 0.4074 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0001 0.0002
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.0403 0.1114 1
Trypanosoma brucei recA bacterial DNA recombination protein, putative 0.0035 0.0069 0.2841
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0001 0.0002
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0846 0.2371 0.5819
Echinococcus granulosus vesicular acetylcholine transporter 0.1446 0.4074 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.1446 0.4074 1
Plasmodium falciparum basic transcription factor 3b, putative 0.0036 0.0074 0.8875
Toxoplasma gondii autophagy-related cysteine peptidase atg4, putative 0.0024 0.0039 0.4647
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0001 0.0002
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0118 0.0289
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0001 0.0002
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.004 0.0084 0.5761
Mycobacterium ulcerans replicative DNA helicase DnaB 0.0403 0.1114 1
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0062 0.0145 1
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0062 0.0145 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0118 0.0289
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.004 0.0084 0.0206
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0001 0.0002
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.004 0.0084 0.0204
Entamoeba histolytica peptidase, C54 family 0.0062 0.0145 1
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0001 0.0002
Toxoplasma gondii NAC domain-containing protein 0.0036 0.0074 0.8875

Activities

Activity type Activity value Assay description Source Reference
ED50 (binding) = 4.27 uM Binding affinity to lipid A moiety of LPS in gram negative bacteria by fluorescent-based displacement assay ChEMBL. 17256835
IC50 (functional) = 0.363 uM Inhibition of LPS-induced NFkappaB production in HEK293 cells ChEMBL. 17256835
IC50 (functional) = 0.363 uM Inhibition of LPS-induced NFkappaB production in HEK293 cells ChEMBL. 17256835

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17256835

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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