Detailed information for compound 49209

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 305.822 | Formula: C17H22ClN2O-
  • H donors: 2 H acceptors: 0 LogP: 4.52 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNCCCCOc1ccccc1Nc1ccccc1.[Cl-]
  • InChi: 1S/C17H22N2O.ClH/c1-18-13-7-8-14-20-17-12-6-5-11-16(17)19-15-9-3-2-4-10-15;/h2-6,9-12,18-19H,7-8,13-14H2,1H3;1H/p-1
  • InChiKey: SCECSKPSDJJXBP-UHFFFAOYSA-M  

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
Onchocerca volvulus 0.0042 0.0483 0.1319
Loa Loa (eye worm) serotonin transporter b 0.0152 0.3663 0.3663
Onchocerca volvulus 0.0042 0.0483 0.1319
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0157 0.3802 0.4743
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0082 0.1617 0.2017
Echinococcus multilocularis voltage gated potassium channel 0.0033 0.0204 0.0254
Mycobacterium ulcerans beta-lactamase 0.0042 0.0483 0.5
Schistosoma mansoni glutamate receptor AMPA 0.0142 0.3376 0.4211
Echinococcus multilocularis glutamate receptor 2 0.0157 0.3802 0.4743
Schistosoma mansoni voltage-gated potassium channel 0.0124 0.2841 0.3544
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0053 0.0777 0.097
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0053 0.0777 0.097
Echinococcus multilocularis serotonin transporter 0.0152 0.3663 0.4569
Echinococcus multilocularis glutamate receptor 2 0.0104 0.2276 0.2839
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0152 0.3663 0.3663
Loa Loa (eye worm) hypothetical protein 0.0098 0.2105 0.2105
Echinococcus multilocularis nmda type glutamate receptor 0.0091 0.1888 0.2355
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.0483 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0483 0.0603
Echinococcus granulosus glutamate NMDA receptor subunit 0.0302 0.8017 1
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0483 1
Loa Loa (eye worm) glutamate receptor 2 0.0142 0.3376 0.3376
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0371 1 1
Loa Loa (eye worm) hypothetical protein 0.0176 0.4362 0.4362
Mycobacterium leprae Probable lipase LipE 0.0042 0.0483 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0082 0.1617 0.2017
Brugia malayi beta-lactamase family protein 0.0042 0.0483 0.0483
Echinococcus granulosus nmda type glutamate receptor 0.0129 0.2988 0.3727
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0157 0.3802 0.4743
Echinococcus granulosus nmda type glutamate receptor 0.0091 0.1888 0.2355
Brugia malayi hypothetical protein 0.0117 0.2654 0.2654
Brugia malayi beta-lactamase family protein 0.0042 0.0483 0.0483
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0106 0.2323 1
Loa Loa (eye worm) hypothetical protein 0.0371 1 1
Echinococcus granulosus glutamate receptor 2 0.0104 0.2276 0.2839
Brugia malayi beta-lactamase 0.0042 0.0483 0.0483
Schistosoma mansoni glutamate receptor kainate 0.0142 0.3376 0.4211
Brugia malayi Glutamate receptor 2 precursor 0.0142 0.3376 0.3376
Echinococcus granulosus leukotriene A 4 hydrolase 0.0255 0.6652 0.8297
Brugia malayi Glutamate receptor 1 precursor 0.0142 0.3376 0.3376
Toxoplasma gondii ABC1 family protein 0.0042 0.0483 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0483 0.0483
Trypanosoma brucei C-8 sterol isomerase, putative 0.0371 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0483 0.0483
Loa Loa (eye worm) hypothetical protein 0.0189 0.4745 0.4745
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0082 0.1617 0.2017
Leishmania major C-8 sterol isomerase-like protein 0.0371 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0033 0.0204 0.0254
Onchocerca volvulus 0.0042 0.0483 0.1319
Treponema pallidum sodium- and chloride- dependent transporter 0.0152 0.3663 0.5
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0302 0.8017 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0033 0.0204 0.0204
Brugia malayi Muscleblind-like protein 0.0176 0.4362 0.4362
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0026 0 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0483 0.0603
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0271 0.7121 1
Echinococcus granulosus glutamate receptor subunit protein glur 0.0053 0.0777 0.097
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0082 0.1617 0.2017
Loa Loa (eye worm) hypothetical protein 0.0042 0.0483 0.0483
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0082 0.1617 0.1617
Mycobacterium leprae conserved hypothetical protein 0.0042 0.0483 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0033 0.0204 0.0254
Loa Loa (eye worm) hypothetical protein 0.0033 0.0204 0.0204
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0152 0.3663 0.4569
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0053 0.0777 0.097
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0483 0.0483
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0082 0.1617 0.2017
Loa Loa (eye worm) glutamate receptor 1 0.0142 0.3376 0.3376
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0483 0.0483
Plasmodium falciparum amino acid transporter, putative 0.0026 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 0.1617 0.1617
Schistosoma mansoni glutamate receptor NMDA 0.0302 0.8017 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0483 0.0483
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0082 0.1617 0.2017
Schistosoma mansoni sodium/chloride dependent transporter 0.0152 0.3663 0.4569
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0157 0.3802 0.4743
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0157 0.3802 0.4743
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0255 0.6652 0.8297
Loa Loa (eye worm) solute carrier family 6 member 4 0.0152 0.3663 0.3663
Echinococcus granulosus muscleblind protein 0.0176 0.4362 0.5441
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.0483 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0483 0.0603
Echinococcus multilocularis glutamate receptor NMDA 0.0076 0.1461 0.1823
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0053 0.0777 0.097
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0053 0.0777 0.097
Loa Loa (eye worm) hypothetical protein 0.0042 0.0483 0.0483
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0082 0.1617 0.1617
Schistosoma mansoni voltage-gated potassium channel 0.0033 0.0204 0.0254
Echinococcus granulosus glutamate receptor NMDA 0.0076 0.1461 0.1823
Echinococcus multilocularis glutamate receptor 2 0.0142 0.3376 0.4211
Echinococcus multilocularis nmda type glutamate receptor 0.0129 0.2988 0.3727
Echinococcus multilocularis muscleblind protein 0.0176 0.4362 0.5441
Echinococcus granulosus glutamate receptor 2 0.0157 0.3802 0.4743
Schistosoma mansoni hypothetical protein 0.0053 0.0777 0.097
Mycobacterium ulcerans lipase LipD 0.0042 0.0483 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0483 0.0603
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0157 0.3802 0.4743
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0157 0.3802 0.4743
Schistosoma mansoni glutamate receptor kainate 0.0142 0.3376 0.4211
Loa Loa (eye worm) beta-lactamase 0.0042 0.0483 0.0483
Schistosoma mansoni glutamate receptor kainate 0.0142 0.3376 0.4211
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0053 0.0777 0.097
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0106 0.2323 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.3663 0.3663
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0255 0.6652 0.6652
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0033 0.0204 0.0254
Mycobacterium ulcerans hypothetical protein 0.0042 0.0483 0.5
Loa Loa (eye worm) hypothetical protein 0.0176 0.4362 0.4362
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0157 0.3802 0.4743
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0113 0.2539 0.3167
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0255 0.6652 0.8297
Loa Loa (eye worm) hypothetical protein 0.0152 0.3663 0.3663
Schistosoma mansoni voltage-gated potassium channel 0.0124 0.2841 0.3544
Schistosoma mansoni glutamate receptor NMDA 0.0233 0.6012 0.75
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0157 0.3802 0.4743
Loa Loa (eye worm) hypothetical protein 0.0042 0.0483 0.0483
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0053 0.0777 0.097
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0113 0.2539 0.2539
Schistosoma mansoni glutamate receptor AMPA 0.0142 0.3376 0.4211
Onchocerca volvulus 0.0152 0.3663 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0113 0.2539 0.3167
Loa Loa (eye worm) norepinephrine transporter 0.0152 0.3663 0.3663
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0113 0.2539 0.2539
Echinococcus multilocularis NMDA receptor 0.0053 0.0777 0.097
Echinococcus multilocularis muscleblind protein 1 0.0176 0.4362 0.5441
Plasmodium falciparum transporter, putative 0.0026 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0152 0.3663 0.3663
Echinococcus granulosus serotonin transporter 0.0152 0.3663 0.4569
Onchocerca volvulus Putative nachr subunit 0.0082 0.1617 0.4415
Schistosoma mansoni ATP-binding cassette transporter 0.0142 0.3376 0.4211
Echinococcus granulosus voltage gated potassium channel 0.0033 0.0204 0.0254

Activities

Activity type Activity value Assay description Source Reference
Relative potency (functional) = 0.29 The compound was tested for it's ability to prevent the reserpine induced hypothermia in mice ChEMBL. 7205881

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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