Detailed information for compound 207421

Basic information

Technical information
  • TDR Targets ID: 207421
  • Name: benzyl-dimethyl-octadecylazanium chloride
  • MW: 424.146 | Formula: C27H50ClN
  • H donors: 0 H acceptors: 0 LogP: 11.41 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.[Cl-]
  • InChi: 1S/C27H50N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H/q+1;/p-1
  • InChiKey: SFVFIFLLYFPGHH-UHFFFAOYSA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • benzyl-dimethyl-octadecyl-ammonium chloride
  • benzyl-dimethyl-octadecylammonium chloride
  • dimethyl-octadecyl-(phenylmethyl)azanium chloride
  • benzyl-dimethyl-stearyl-ammonium chloride
  • N,N-dimethyl-N-octadecylbenzylammonium
  • 37243-60-0
  • 37612-69-4
  • 60650-76-2
  • 89004-38-6
  • 122-19-0
  • 2B
  • 2B (onium compound)
  • AI3-09119
  • Algene SC 25
  • Alkaquat DMB-ST
  • Ammonium, benzyldimethyloctadecyl-, chloride
  • Ammonyx 4
  • Ammonyx 4002
  • Ammonyx 485
  • Ammonyx 490
  • Ammonyx CA special
  • Arquad DM18B-90
  • BENZYLDIMETHYLSTEARYLAMMONIUM CHLORIDE
  • Barquat SB-25
  • Benzenemethanaminium, N,N-dimethyl-N-octadecyl-, chloride
  • Benzyl dimethyl stearyl ammonium chloride
  • Benzyldimethyl(octadecyl)ammonium chloride
  • Benzyldimethyloctadecylammonium chloride
  • Benzyloctadecyldimethylammonium chloride
  • Benzylstearyldimethylammonium chloride
  • CCRIS 6022
  • Carsoquat sdq-25
  • Carsoquat sdq-85
  • Cation S (surfactant)
  • Dimethyl octadecyl benzyl ammonium chloride
  • Dimethyl(N-octadecylphenylmethyl)ammonium chloride
  • Dimethylbenzyloctadecylammonium chloride
  • Dimethyloctadecylbenzylammonium chloride
  • EINECS 204-527-9
  • HSDB 6123
  • Incroquat SDQ 25
  • Intexan SB-85
  • Intexsan SB-85
  • J Soft C 4
  • Larostat HTS 905
  • Mackernium SDC 25
  • Mackernium SDC 85
  • Maquat SC 18
  • N,N-Dimethyl-N-octadecylbenzenemethanaminium chloride
  • N-Octadecyl-N-benzyl-N,N-dimethylammonium chloride
  • NSC 20199
  • Nissan cation S2-100
  • Octadecylbenzyldimethylammonium chloride
  • Octadecyldimethylbenzylammonium chloride
  • Orthosan MB
  • Quaternol 1
  • SDQ 25
  • SDQ 85
  • Stearalkonium chloride
  • Stearyl dimethyl benzyl ammonium chloride
  • Stearyldimethylbenzylammonium chloride
  • Stebac
  • Stedbac
  • Swanol CA 1485
  • Tallow benzyl dimethyl ammonium chloride
  • Triton CG 400
  • Triton CG 500
  • Triton X-40
  • Triton X-400
  • Varisoft SDC 85
  • Ammonyx4
  • Baraquat sb-25
  • NSC20199
  • Triton X 40
  • Triton X 400
  • Triton X400
  • Varisoft sdc
  • WLN: 18K1 & 1 & 1R & Q & G
  • N-benzyl-N,N-dimethyloctadecan-1-aminium chloride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens androgen receptor Starlite/ChEMBL No 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
Loa Loa (eye worm) hypothetical protein 0.0182969 0.253685 0.253685
Loa Loa (eye worm) glutamate receptor 1 0.0400255 0.623561 0.623561
Echinococcus multilocularis excitatory amino acid transporter 2 0.0380298 0.589588 0.589588
Loa Loa (eye worm) RGC/RGC protein kinase 0.00855329 0.0878231 0.0878231
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.00804081 0.0790993 0.0790993
Brugia malayi Glutamate receptor 1 precursor 0.0400255 0.623561 0.765463
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0333675 0.510225 0.626335
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0380298 0.589588 1
Echinococcus granulosus nmda type glutamate receptor 0.00804081 0.0790993 0.0790993
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0263378 0.39056 0.39056
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0436003 0.684412 0.684412
Loa Loa (eye worm) hypothetical protein 0.00855329 0.0878231 0.0878231
Loa Loa (eye worm) glutamate receptor 2 0.0217286 0.3121 0.3121
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0333675 0.510225 0.510225
Entamoeba histolytica hypothetical protein 0.00855329 0.0878231 0.5
Brugia malayi Carboxylesterase family protein 0.00673703 0.0569057 0.0698556
Brugia malayi metabotropic glutamate receptor type 2 0.0270927 0.403412 0.495215
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0485788 0.76916 0.76916
Echinococcus granulosus GPCR family 3 C terminal 0.00764914 0.072432 0.072432
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0162024 0.218031 0.218031
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0214221 0.306884 0.306884
Leishmania major extracellular receptor, putative 0.00855329 0.0878231 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.0512494 0.814619 1
Echinococcus multilocularis GPCR, family 3, C terminal 0.00764914 0.072432 0.072432
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0333675 0.510225 0.510225
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0436632 0.685484 0.685484
Echinococcus multilocularis carboxylesterase 5A 0.00673703 0.0569057 0.0569057
Schistosoma mansoni tyrosine kinase 0.00855329 0.0878231 0.102789
Loa Loa (eye worm) hypothetical protein 0.00855329 0.0878231 0.0878231
Echinococcus multilocularis excitatory amino acid transporter 2 0.0380298 0.589588 0.589588
Loa Loa (eye worm) hypothetical protein 0.00855329 0.0878231 0.0878231
Echinococcus granulosus glutamate receptor 2 0.040538 0.632285 0.632285
Schistosoma mansoni glutamate receptor NMDA 0.0217286 0.3121 0.365285
Echinococcus multilocularis neutral amino acid transporter A 0.0380298 0.589588 0.589588
Echinococcus multilocularis NMDA receptor 0.0214221 0.306884 0.306884
Echinococcus granulosus excitatory amino acid transporter 3 0.0380298 0.589588 0.589588
Echinococcus multilocularis glutamate receptor 4 0.0182969 0.253685 0.253685
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0333675 0.510225 0.510225
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0146517 0.191633 0.191633
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.00764914 0.072432 0.122852
Loa Loa (eye worm) RGC/RGC protein kinase 0.00855329 0.0878231 0.0878231
Echinococcus multilocularis neutral amino acid transporter A 0.0380298 0.589588 0.589588
Loa Loa (eye worm) hypothetical protein 0.00855329 0.0878231 0.0878231
Echinococcus granulosus nmda type glutamate receptor 0.00855329 0.0878231 0.0878231
Echinococcus multilocularis acetylcholinesterase 0.00673703 0.0569057 0.0569057
Echinococcus multilocularis nmda type glutamate receptor 0.00855329 0.0878231 0.0878231
Brugia malayi Receptor family ligand binding region containing protein 0.00855329 0.0878231 0.107809
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0146517 0.191633 0.224289
Loa Loa (eye worm) hypothetical protein 0.00855329 0.0878231 0.0878231
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0436632 0.685484 0.685484
Brugia malayi metabotropic GABA-B receptor subtype 2 0.00855329 0.0878231 0.107809
Echinococcus multilocularis atrial natriuretic peptide receptor 0.00855329 0.0878231 0.0878231
Onchocerca volvulus Poor gastrulation protein homolog 0.00764914 0.072432 0.122852
Echinococcus granulosus acetylcholinesterase 0.00673703 0.0569057 0.0569057
Echinococcus granulosus tyrosine kinase 0.00855329 0.0878231 0.0878231
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0380298 0.589588 0.589588
Loa Loa (eye worm) acetylcholinesterase 1 0.00673703 0.0569057 0.0569057
Loa Loa (eye worm) RGC/RGC protein kinase 0.00855329 0.0878231 0.0878231
Treponema pallidum glutamate transporter 0.0146517 0.191633 0.5
Brugia malayi Glutamate receptor 2 precursor 0.0400255 0.623561 0.765463
Echinococcus granulosus glutamate NMDA receptor subunit 0.0217286 0.3121 0.3121
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0146517 0.191633 0.191633
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0146517 0.191633 0.224289
Echinococcus multilocularis tyrosine kinase 0.00855329 0.0878231 0.0878231
Loa Loa (eye worm) hypothetical protein 0.0182969 0.253685 0.253685
Schistosoma mansoni metabotropic glutamate receptor 0.0436003 0.684412 0.801042
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0214221 0.306884 0.306884
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0380298 0.589588 0.589588
Echinococcus granulosus Excitatory amino acid transporter 0.0380298 0.589588 0.589588
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0436632 0.685484 0.685484
Echinococcus granulosus glutamate receptor subunit protein glur 0.0263378 0.39056 0.39056
Echinococcus granulosus carboxylesterase 5A 0.00673703 0.0569057 0.0569057
Schistosoma mansoni hypothetical protein 0.00804081 0.0790993 0.0925786
Echinococcus granulosus metabotropic glutamate receptor 2 0.0436003 0.684412 0.684412
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0380298 0.589588 0.69006
Schistosoma mansoni glutamate receptor kainate 0.0351099 0.539885 0.631887
Loa Loa (eye worm) hypothetical protein 0.00764914 0.072432 0.072432
Echinococcus granulosus glutamate receptor 2 0.0485788 0.76916 0.76916
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0535864 0.854401 1
Mycobacterium ulcerans short chain dehydrogenase 0.0242815 0.355556 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0621397 1 1
Echinococcus granulosus atrial natriuretic peptide receptor 0.00855329 0.0878231 0.0878231
Loa Loa (eye worm) hypothetical protein 0.00673703 0.0569057 0.0569057
Schistosoma mansoni glutamate receptor kainate 0.0351099 0.539885 0.631887
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0162024 0.218031 0.218031
Schistosoma mansoni ATP-binding cassette transporter 0.0217286 0.3121 0.365285
Loa Loa (eye worm) hypothetical protein 0.00673703 0.0569057 0.0569057
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0436632 0.685484 0.685484
Echinococcus multilocularis nmda type glutamate receptor 0.00804081 0.0790993 0.0790993
Echinococcus granulosus receptor type guanylyl cyclase 0.00855329 0.0878231 0.0878231
Trypanosoma cruzi extracellular receptor, putative 0.00855329 0.0878231 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.00673703 0.0569057 0.066603
Onchocerca volvulus 0.00855329 0.0878231 0.148957
Echinococcus granulosus acetylcholinesterase 0.00673703 0.0569057 0.0569057
Brugia malayi Guanylyl cyclase protein 23 0.00855329 0.0878231 0.107809
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0217286 0.3121 0.3121
Loa Loa (eye worm) hypothetical protein 0.0621397 1 1
Treponema pallidum glutamate/aspartate transporter 0.0146517 0.191633 0.5
Brugia malayi Receptor family ligand binding region containing protein 0.0162024 0.218031 0.267648
Schistosoma mansoni glutamate receptor AMPA 0.0217286 0.3121 0.365285
Echinococcus multilocularis excitatory amino acid transporter 3 0.0380298 0.589588 0.589588
Echinococcus multilocularis neutral amino acid transporter A 0.0380298 0.589588 0.589588
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0214221 0.306884 0.306884
Brugia malayi metabotropic GABA-B receptor subtype 2 0.00764914 0.072432 0.0889152
Echinococcus granulosus glutamate receptor 1 0.0182969 0.253685 0.253685
Echinococcus multilocularis glutamate receptor 2 0.040538 0.632285 0.632285
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0214221 0.306884 0.306884
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0436632 0.685484 0.685484
Echinococcus granulosus neutral amino acid transporter A 0.0380298 0.589588 0.589588
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0333675 0.510225 0.597172
Loa Loa (eye worm) carboxylesterase 0.00673703 0.0569057 0.0569057
Loa Loa (eye worm) glutamate receptor 0.0512494 0.814619 0.814619
Brugia malayi Carboxylesterase family protein 0.00673703 0.0569057 0.0698556
Echinococcus granulosus neutral amino acid transporter 0.0380298 0.589588 0.589588
Loa Loa (eye worm) excitatory amino acid transporter 0.0380298 0.589588 0.589588
Echinococcus multilocularis receptor type guanylyl cyclase 0.00855329 0.0878231 0.0878231
Echinococcus granulosus Excitatory amino acid transporter 0.0380298 0.589588 0.589588
Echinococcus multilocularis Excitatory amino acid transporter 0.0380298 0.589588 0.589588
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0426961 0.66902 0.821268
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.00855329 0.0878231 0.148957
Echinococcus multilocularis glutamate receptor 2 0.0485788 0.76916 0.76916
Echinococcus granulosus neutral amino acid transporter A 0.0380298 0.589588 0.589588
Loa Loa (eye worm) hypothetical protein 0.00855329 0.0878231 0.0878231
Echinococcus granulosus glutamate receptor 4 0.0182969 0.253685 0.253685
Echinococcus multilocularis glutamate receptor 2 0.0400255 0.623561 0.623561
Brugia malayi hypothetical protein 0.00855329 0.0878231 0.107809
Echinococcus multilocularis acetylcholinesterase 0.00673703 0.0569057 0.0569057
Schistosoma mansoni protein kinase 0.00855329 0.0878231 0.102789
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.00804081 0.0790993 0.0790993
Schistosoma mansoni glutamate receptor NMDA 0.0302819 0.457699 0.535696
Echinococcus granulosus excitatory amino acid transporter 2 0.0380298 0.589588 0.589588
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0436632 0.685484 0.685484
Onchocerca volvulus 0.00855329 0.0878231 0.148957
Echinococcus multilocularis Excitatory amino acid transporter 0.0380298 0.589588 0.589588
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.00855329 0.0878231 0.0878231
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0380298 0.589588 0.5
Brugia malayi Excitatory amino acid transporter 0.0380298 0.589588 0.723759
Loa Loa (eye worm) glutamate receptor 0.0185394 0.257813 0.257813
Loa Loa (eye worm) hypothetical protein 0.0162024 0.218031 0.218031
Chlamydia trachomatis glutamate symporter 0.0380298 0.589588 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0485788 0.76916 0.76916
Schistosoma mansoni tyrosine kinase 0.00855329 0.0878231 0.102789
Schistosoma mansoni hypothetical protein 0.00764914 0.072432 0.0847752
Loa Loa (eye worm) hypothetical protein 0.0182969 0.253685 0.253685
Loa Loa (eye worm) hypothetical protein 0.00855329 0.0878231 0.0878231
Echinococcus granulosus excitatory amino acid transporter 2 0.0380298 0.589588 0.589588
Schistosoma mansoni glutamate receptor kainate 0.0217286 0.3121 0.365285
Schistosoma mansoni glutamate receptor AMPA 0.0217286 0.3121 0.365285
Echinococcus granulosus metabotropic glutamate receptor 5 0.0621397 1 1
Echinococcus granulosus sodium:dicarboxylate symporter 0.0380298 0.589588 0.589588
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0380298 0.589588 1
Schistosoma mansoni metabotropic glutamate receptor 0.0270927 0.403412 0.472157

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.7 uM Inhibitory activity against Plasmodium falciparum ChEMBL. 9357523
IC50 (functional) = 0.7 uM Inhibitory activity against Plasmodium falciparum ChEMBL. 9357523
log K (ADMET) = 3.66 Binding affinity to bovine serum albumin after overnight incubation by equilibrium dialysis ChEMBL. 950657
Potency (functional) 12.3089 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 27.5561 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.0093 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.0093 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.074 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the NFkB signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 49.4519 uM PubChem BioAssay: Tox21. qHTS assay for small molecule activators of the heat shock response signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 49.4519 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 62.2562 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 62.2562 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 9357523

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.