TDR Targets

Basic information

Technical information

TDR Targets ID: 134542
Name: N-[2-(azepan-1-yl)ethyl]-4-iodobenzenesulfona mide
MW: 408.298 | Formula: C14H21IN2O2S
H donors: 1 H acceptors: 2 LogP: 2.78 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Ic1ccc(cc1)S(=O)(=O)NCCN1CCCCCC1
InChi: 1S/C14H21IN2O2S/c15-13-5-7-14(8-6-13)20(18,19)16-9-12-17-10-3-1-2-4-11-17/h5-8,16H,1-4,9-12H2
InChiKey: UNKJUFFJZYIDES-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

N-[2-(azepan-1-yl)ethyl]-4-iodo-benzenesulfonamide
N-[2-(1-azepanyl)ethyl]-4-iodobenzenesulfonamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	sigma non-opioid intracellular receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	ERG2 and Sigma1 receptor like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania mexicana	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma congolense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma congolense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Candida albicans	sterol C8-C7 isomerase	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma brucei	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051
Candida albicans	sterol C8-C7 isomerase	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania major	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma brucei gambiense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania braziliensis	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma cruzi	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania donovani	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania infantum	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051

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
Plasmodium falciparum	importin beta, putative	0.0031	0.014	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0041	0.0365	0.028
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0415	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0415	0.0279
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0415	0.0543
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0346	0.7648	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0169	0.3429	1
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0415	0.0279
Brugia malayi	beta-lactamase family protein	0.0043	0.0415	0.0279
Brugia malayi	beta-lactamase	0.0043	0.0415	0.0279
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0169	0.3429	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0415	0.0415
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0556	0.0422
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0142	0.2778	0.3278
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0415	0.0279
Onchocerca volvulus		0.0043	0.0415	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0556	0.0422
Brugia malayi	beta-lactamase family protein	0.0043	0.0415	0.0279
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0415	0.0342
Schistosoma mansoni	gabp alpha	0.0086	0.1443	0.1619
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0415	0.0342
Entamoeba histolytica	hypothetical protein	0.0039	0.0324	0.0423
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1146	0.1021
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0346	0.7648	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.019	0.0051
Schistosoma mansoni	hypothetical protein	0.0369	0.8189	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0346	0.7648	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0272	0.5891	1
Trichomonas vaginalis	esterase, putative	0.0043	0.0415	0.0543
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0037	0.0284	0.0146
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0142	0.2778	0.3278
Loa Loa (eye worm)	fli-1 protein	0.026	0.5604	0.5542
Leishmania major	C-8 sterol isomerase-like protein	0.0445	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0346	0.7648	1
Schistosoma mansoni	hypothetical protein	0.0039	0.0324	0.0228
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0346	0.7648	1
Entamoeba histolytica	hypothetical protein	0.0039	0.0324	0.0423
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0324	0.0228
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0142	0.2778	0.3278
Loa Loa (eye worm)	hypothetical protein	0.0445	1	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0346	0.7648	1
Entamoeba histolytica	hypothetical protein	0.0039	0.0324	0.0423
Brugia malayi	Voltage-dependent L-type calcium channel beta-2 subunit	0.029	0.6315	0.6263
Onchocerca volvulus		0.0043	0.0415	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0037	0.0284	0.0179
Echinococcus multilocularis	GA binding protein alpha chain	0.0086	0.1443	0.1619
Brugia malayi	hypothetical protein	0.0039	0.0324	0.0186
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0346	0.7648	1
Loa Loa (eye worm)	hypothetical protein	0.0227	0.4817	0.4744
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0415	0.0543
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0142	0.2778	0.3278
Brugia malayi	Ets-domain containing protein	0.0086	0.1443	0.1321
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0415	0.0279
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0086	0.1443	0.1321
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0346	0.7648	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0415	0.0279
Entamoeba histolytica	hypothetical protein	0.0039	0.0324	0.0423
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0167	0.0027
Echinococcus multilocularis	snurportin 1	0.0332	0.7312	0.891
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0415	0.0342
Echinococcus granulosus	GA binding protein alpha chain	0.0086	0.1443	0.1619
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0415	0.0279
Schistosoma mansoni	high voltage-activated calcium channel beta subunit 2	0.0141	0.2755	0.3249
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0415	0.0415
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0142	0.2778	0.2676
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0346	0.7648	1
Echinococcus granulosus	geminin	0.0369	0.8189	1
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0169	0.3429	0.5503
Onchocerca volvulus		0.0043	0.0415	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0324	0.0228
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0142	0.2778	0.2676
Schistosoma mansoni	ets-related	0.026	0.5604	0.6789
Schistosoma mansoni	hypothetical protein	0.0332	0.7312	0.891
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0415	0.0543
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0037	0.0284	0.0146
Echinococcus granulosus	high voltage activated calcium channel beta	0.0141	0.2755	0.3249
Schistosoma mansoni	hypothetical protein	0.0033	0.019	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0556	0.0422
Treponema pallidum	fructose-bisphosphate aldolase	0.0346	0.7648	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0035	0.0226	0.0295
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0346	0.7648	1
Leishmania major	hypothetical protein, conserved	0.0043	0.0415	0.0415
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0332	0.7312	0.7273
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0037	0.0284	0.0179
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0415	0.0342
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0556	0.0422
Schistosoma mansoni	hypothetical protein	0.0369	0.8189	1
Schistosoma mansoni	voltage-gated potassium channel	0.0041	0.0365	0.028
Echinococcus multilocularis	high voltage activated calcium channel beta	0.0141	0.2755	0.3249
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0445	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0142	0.2778	0.3278
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0142	0.2778	0.3278
Loa Loa (eye worm)	voltage-dependent calcium channel beta 2a subunit	0.029	0.6315	0.6263
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0445	1	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.019	0.0051
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0035	0.0226	0.0295
Brugia malayi	Ets-domain containing protein	0.0086	0.1443	0.1321
Toxoplasma gondii	ABC1 family protein	0.0043	0.0415	1
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0415	1
Brugia malayi	Fli-1 protein	0.026	0.5604	0.5542
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0346	0.7648	1
Echinococcus granulosus	snurportin 1	0.0332	0.7312	0.891
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0415	0.0279
Echinococcus multilocularis	geminin	0.0369	0.8189	1
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0415	0.0279
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0415	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0415	0.0279
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0142	0.2778	0.3278
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0324	0.0228
Brugia malayi	RNA, U transporter 1	0.0088	0.1507	0.1386
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0415	0.0543

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 1.32 nM	Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes	ChEMBL.	9651150
Ki (binding)	= 1.32 nM	Inhibition of [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes	ChEMBL.	9651150
Ki (binding)	= 189 nM	Inhibition of [3H]-DTG binding to sigma-2 receptor of rat liver membranes with 1 uM dextrallorphan	ChEMBL.	9651150

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: CHEMBL439765
PubChem: 10501583

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 134542