TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 427.002 | Formula: C24H27ClN2OS
H donors: 0 H acceptors: 1 LogP: 6.32 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)c1scc(n1)COc1ccccc1CN1CCCCCCC1
InChi: 1S/C24H27ClN2OS/c25-21-12-10-19(11-13-21)24-26-22(18-29-24)17-28-23-9-5-4-8-20(23)16-27-14-6-2-1-3-7-15-27/h4-5,8-13,18H,1-3,6-7,14-17H2
InChiKey: AWBXIUCLPYICQI-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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	sodium channel, voltage-gated, type IX, alpha subunit	Starlite/ChEMBL	References
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Leishmania mexicana	calcium channel protein, putative,ion transporter, putative	Get druggable targets OG5_126819	All targets in OG5_126819
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	sodium channel protein	Get druggable targets OG5_126819	All targets in OG5_126819
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	sodium channel protein	Get druggable targets OG5_126819	All targets in OG5_126819
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Leishmania infantum	calcium channel protein, putative,ion transporter, putative	Get druggable targets OG5_126819	All targets in OG5_126819
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Leishmania major	calcium channel protein, putative,ion transporter, putative	Get druggable targets OG5_126819	All targets in OG5_126819
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Leishmania braziliensis	calcium channel protein, putative,ion transporter, putative	Get druggable targets OG5_126819	All targets in OG5_126819
Leishmania donovani	calcium channel protein, putative	Get druggable targets OG5_126819	All targets in OG5_126819
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	Get druggable targets OG5_126819	All targets in OG5_126819

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	peptidase family M13 containing protein	0.0045	0.0565	0.0699
Echinococcus granulosus	acetylcholinesterase	0.0134	0.5277	0.653
Schistosoma mansoni	hypothetical protein	0.0164	0.6878	0.8511
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0117	0.4406	0.5452
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.1409	0.1744
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0094	0.3158	0.3908
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.1409	0.1744
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0048	0.0718	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.5277	0.653
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0045	0.0565	0.0699
Echinococcus multilocularis	acetylcholinesterase	0.0134	0.5277	0.653
Loa Loa (eye worm)	RNA binding protein	0.0061	0.1409	0.1744
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0363	0.045
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0186	0.8081	1
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.0094	0.3158	0.3908
Brugia malayi	Glutamate receptor 2 precursor	0.0048	0.073	0.0904
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0364	1
Mycobacterium leprae	probable zinc metalloprotease	0.0186	0.8081	1
Loa Loa (eye worm)	hypothetical protein	0.0141	0.5661	0.7005
Loa Loa (eye worm)	hypothetical protein	0.0092	0.3067	0.3796
Loa Loa (eye worm)	carboxylesterase	0.0134	0.5277	0.653
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0048	0.073	0.0904
Echinococcus multilocularis	glutamate receptor 2	0.0058	0.1221	0.1511
Schistosoma mansoni	hypothetical protein	0.0049	0.0738	0.0913
Echinococcus granulosus	tar DNA binding protein	0.0061	0.1409	0.1744
Schistosoma mansoni	hypothetical protein	0.0164	0.6878	0.8511
Echinococcus granulosus	glutamate receptor 2	0.0058	0.1221	0.1511
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0094	0.3158	0.3908
Loa Loa (eye worm)	glutamate receptor 1	0.0048	0.073	0.0904
Schistosoma mansoni	endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase)	0.0045	0.0565	0.0699
Onchocerca volvulus		0.0092	0.3067	1
Schistosoma mansoni	glutamate receptor NMDA	0.0058	0.1221	0.1511
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.1409	0.1744
Schistosoma mansoni	hypothetical protein	0.0049	0.0738	0.0913
Schistosoma mansoni	hypothetical protein	0.0049	0.0738	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0141	0.5661	0.7005
Loa Loa (eye worm)	hypothetical protein	0.0138	0.5488	0.6791
Schistosoma mansoni	ATP-binding cassette transporter	0.0048	0.073	0.0904
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0078	0.2286	0.2829
Schistosoma mansoni	hypothetical protein	0.0049	0.0738	0.0913
Brugia malayi	Carboxylesterase family protein	0.0134	0.5277	0.653
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0048	0.0718	0.0888
Schistosoma mansoni	glutamate receptor AMPA	0.0048	0.073	0.0904
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0047	0.0677	0.0838
Loa Loa (eye worm)	hypothetical protein	0.0141	0.5661	0.7005
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.1409	0.1744
Echinococcus multilocularis	sodium channel protein	0.0048	0.0718	0.0888
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.1409	0.1744
Loa Loa (eye worm)	hypothetical protein	0.0186	0.8081	1
Brugia malayi	RNA binding protein	0.0061	0.1409	0.1744
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0134	0.5277	0.653
Echinococcus granulosus	glutamate receptor 2	0.004	0.0264	0.0327
Echinococcus multilocularis	geminin	0.0164	0.6878	0.8511
Echinococcus multilocularis	NMDA receptor	0.0078	0.2286	0.2829
Schistosoma mansoni	glutamate receptor NMDA	0.0048	0.073	0.0904
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0186	0.8081	0.8081
Loa Loa (eye worm)	hypothetical protein	0.0141	0.5661	0.7005
Echinococcus multilocularis	glutamate receptor 2	0.004	0.0264	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0138	0.5488	0.6791
Loa Loa (eye worm)	hypothetical protein	0.0186	0.8081	1
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0138	0.5488	0.6791
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0	0.5
Schistosoma mansoni	glutamate receptor kainate	0.0108	0.3915	0.4845
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.1409	0.1744
Schistosoma mansoni	neprilysin-2 (M13 family)	0.0094	0.3158	0.3908
Brugia malayi	Peptidase family M13 containing protein	0.0186	0.8081	1
Schistosoma mansoni	glutamate receptor kainate	0.0048	0.073	0.0904
Brugia malayi	Carboxylesterase family protein	0.0134	0.5277	0.653
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0117	0.4406	0.5452
Echinococcus granulosus	geminin	0.0164	0.6878	0.8511
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0045	0.0565	0.0699
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0364	1
Echinococcus granulosus	sodium channel protein	0.0048	0.0718	0.0888
Brugia malayi	TAR-binding protein	0.0061	0.1409	0.1744
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0117	0.4406	0.5452
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0117	0.4406	0.5452
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0078	0.2286	0.2829
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0058	0.1221	0.1511
Brugia malayi	Glutamate receptor 1 precursor	0.0048	0.073	0.0904
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0186	0.8081	1
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0138	0.5488	0.6791
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.1409	0.1744
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.1409	0.1744
Schistosoma mansoni	glutamate receptor AMPA	0.0048	0.073	0.0904
Loa Loa (eye worm)	glutamate receptor 2	0.0048	0.073	0.0904
Schistosoma mansoni	voltage-gated potassium channel	0.0052	0.0895	0.1108
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0134	0.5277	0.653
Loa Loa (eye worm)	hypothetical protein	0.0141	0.5661	0.7005
Schistosoma mansoni	voltage-gated potassium channel	0.0052	0.0895	0.1108
Echinococcus multilocularis	endothelin converting enzyme 1	0.0186	0.8081	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0	0.5
Schistosoma mansoni	neprilysin	0.0049	0.0738	0.0913
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0047	0.0677	0.0838
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0078	0.2286	0.2829
Echinococcus multilocularis	acetylcholinesterase	0.0134	0.5277	0.653
Loa Loa (eye worm)	hypothetical protein	0.0141	0.5661	0.7005
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0117	0.4406	0.5452
Plasmodium vivax	hypothetical protein, conserved	0.0035	0	0.5
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0048	0.073	0.0904
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0094	0.3158	0.3908
Schistosoma mansoni	glutamate receptor kainate	0.0108	0.3915	0.4845
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.1409	0.1744
Loa Loa (eye worm)	hypothetical protein	0.0138	0.5488	0.6791
Loa Loa (eye worm)	hypothetical protein	0.0134	0.5277	0.653
Toxoplasma gondii	peptidase family M13 protein	0.0186	0.8081	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0047	0.0677	0.0838
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0045	0.0565	0.0699
Loa Loa (eye worm)	hypothetical protein	0.0186	0.8081	1
Echinococcus granulosus	endothelin converting enzyme 1	0.0186	0.8081	1
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0058	0.1221	0.1511
Loa Loa (eye worm)	hypothetical protein	0.0138	0.5488	0.6791
Echinococcus granulosus	acetylcholinesterase	0.0134	0.5277	0.653
Mycobacterium ulcerans	zinc metalloprotease	0.0186	0.8081	1
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0078	0.2286	0.2829
Loa Loa (eye worm)	acetylcholinesterase 1	0.0134	0.5277	0.653
Loa Loa (eye worm)	zinc metallopeptidase 4	0.0045	0.0565	0.0699
Schistosoma mansoni	hypothetical protein	0.0049	0.0738	0.0913
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0049	0.0738	0.0913
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0117	0.4406	0.5452
Echinococcus granulosus	carboxylesterase 5A	0.0134	0.5277	0.653
Echinococcus multilocularis	glutamate receptor 2	0.0048	0.073	0.0904
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0045	0.0565	0.0699
Schistosoma mansoni	endothelin-converting enzyme-related	0.0045	0.0565	0.0699
Schistosoma mansoni	hypothetical protein	0.0049	0.0738	0.0913
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0047	0.0677	0.0838

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.03 uM	In vitro inhibitory concentration against diplacement of 35[S] MK-499 binding to hERG channel expressed in HEK293 cells	ChEMBL.	15878274
IC50 (binding)	= 0.03 uM	In vitro inhibitory concentration against diplacement of 35[S] MK-499 binding to hERG channel expressed in HEK293 cells	ChEMBL.	15878274
IC50 (binding)	= 2.9 uM	In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay	ChEMBL.	15878274
IC50 (binding)	= 2.9 uM	In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay	ChEMBL.	15878274

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

ChEMBL: CHEMBL195180

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.

Detailed information for compound 339199