TDR Targets

Basic information

Technical information

TDR Targets ID: 1818646
Name: 3-morpholin-4-ylsulfonyl-N-(1-naphthalen-1-yl ethylideneamino)benzamide
MW: 437.511 | Formula: C23H23N3O4S
H donors: 1 H acceptors: 3 LogP: 3.08 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCOCC1)N/N=C(/c1cccc2c1cccc2)\C
InChi: 1S/C23H23N3O4S/c1-17(21-11-5-7-18-6-2-3-10-22(18)21)24-25-23(27)19-8-4-9-20(16-19)31(28,29)26-12-14-30-15-13-26/h2-11,16H,12-15H2,1H3,(H,25,27)/b24-17+
InChiKey: SEKZMOASRJQFTL-JJIBRWJFSA-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

3-morpholinosulfonyl-N-[1-(1-naphthyl)ethylideneamino]benzamide
T0504-5882

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific demethylase 1A	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Lysine-specific histone demethylase 1, putative	Get druggable targets OG5_130448	All targets in OG5_130448
Echinococcus multilocularis	lysine specific histone demethylase 1A	Get druggable targets OG5_130448	All targets in OG5_130448
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130448	All targets in OG5_130448
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130448	All targets in OG5_130448
Schistosoma japonicum	ko:K00540 amine oxidase (flavin containing) domain 2 [EC:1.-.-.-], putative	Get druggable targets OG5_130448	All targets in OG5_130448
Brugia malayi	SWIRM domain containing protein	Get druggable targets OG5_130448	All targets in OG5_130448
Echinococcus granulosus	lysine specific histone demethylase 1A	Get druggable targets OG5_130448	All targets in OG5_130448
Schistosoma mansoni	Lysine-specific histone demethylase 1	Get druggable targets OG5_130448	All targets in OG5_130448
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130448	All targets in OG5_130448
Onchocerca volvulus		Get druggable targets OG5_130448	All targets in OG5_130448

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
Loa Loa (eye worm)	hhat protein	0.0108	0.0685	0.0685
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0108	0.0685	0.5
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0108	0.0685	0.0215
Trichomonas vaginalis	conserved hypothetical protein	0.0108	0.0685	0.5
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0108	0.0685	0.0215
Echinococcus granulosus	sterol O acyltransferase 1	0.0108	0.0685	0.0215
Trypanosoma cruzi	GUP1, putative	0.0108	0.0685	0.5
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0108	0.0685	0.5
Trypanosoma cruzi	GUP1, putative	0.0108	0.0685	0.5
Trypanosoma cruzi	glycerol uptake protein, putative	0.0108	0.0685	0.5
Leishmania major	glycerol uptake protein, putative	0.0108	0.0685	0.5
Brugia malayi	MBOAT family protein	0.0108	0.0685	0.0685
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0108	0.0685	0.0215
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0108	0.0685	0.0215
Leishmania major	hypothetical protein, conserved	0.0108	0.0685	0.5
Loa Loa (eye worm)	MBOAT family protein	0.0108	0.0685	0.0685
Loa Loa (eye worm)	MBOAT family protein	0.0108	0.0685	0.0685
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0685	0.0685
Entamoeba histolytica	hypothetical protein	0.0108	0.0685	0.5
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0108	0.0685	0.0215
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0108	0.0685	0.0215
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0108	0.0685	0.5
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0108	0.0685	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0685	0.0685
Brugia malayi	SWIRM domain containing protein	0.009	0.0537	0.0537
Trichomonas vaginalis	conserved hypothetical protein	0.0108	0.0685	0.5
Trypanosoma brucei	glycerol uptake protein, putative	0.0108	0.0685	0.5
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0108	0.0685	0.0215
Trypanosoma cruzi	glycerol uptake protein, putative	0.0108	0.0685	0.5
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0108	0.0685	0.0215
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0108	0.0685	0.0215
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0108	0.0685	0.0215
Leishmania major	glycerol uptake protein, putative	0.0108	0.0685	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0108	0.0685	0.5
Loa Loa (eye worm)	hhat protein	0.0108	0.0685	0.0685
Loa Loa (eye worm)	hypothetical protein	0.009	0.0537	0.0537
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0108	0.0685	0.5
Schistosoma mansoni	hypothetical protein	0.0108	0.0685	0.0215
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0108	0.0685	0.0215
Toxoplasma gondii	hypothetical protein	0.0108	0.0685	0.5
Brugia malayi	MBOAT family protein	0.0108	0.0685	0.0685
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0108	0.0685	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0083	0.048	0.048
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0108	0.0685	0.5
Brugia malayi	MBOAT family protein	0.0108	0.0685	0.0685
Treponema pallidum	alginate O-acetylation protein (algI)	0.0108	0.0685	0.5
Trypanosoma cruzi	glycerol uptake protein, putative	0.0108	0.0685	0.5
Schistosoma mansoni	sterol O-acyltransferase 1	0.0108	0.0685	0.0215
Brugia malayi	MBOAT family protein	0.0108	0.0685	0.0685
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0108	0.0685	0.0215
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0108	0.0685	0.5
Entamoeba histolytica	vacuolar protein sorting 26	0.0108	0.0685	0.5
Brugia malayi	Hhat protein	0.0108	0.0685	0.0685
Leishmania major	glycerol uptake protein, putative	0.0108	0.0685	0.5
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0108	0.0685	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0685	0.0685
Echinococcus multilocularis	zinc finger protein	0.1146	0.9122	0.9077
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0108	0.0685	0.0215
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0108	0.0685	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0083	0.048	0.048
Leishmania major	glycerol uptake protein, putative	0.0108	0.0685	0.5
Trypanosoma brucei	glycerol uptake protein, putative	0.0108	0.0685	0.5
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0108	0.0685	0.5
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.1254	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0108	0.0685	0.5
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0108	0.0685	0.0215
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.1254	1	1
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0108	0.0685	0.5
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0108	0.0685	0.0215
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0108	0.0685	0.0685
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0108	0.0685	0.0685
Brugia malayi	diacylglycerol acyltransferase	0.0108	0.0685	0.0685
Echinococcus multilocularis	sterol O acyltransferase 1	0.0108	0.0685	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0685	0.0685
Leishmania major	glycerol uptake protein, putative	0.0108	0.0685	0.5
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0108	0.0685	0.0215
Trichomonas vaginalis	porcupine, putative	0.0108	0.0685	0.5
Schistosoma mansoni	zinc finger protein	0.1254	1	1
Loa Loa (eye worm)	MBOAT family protein	0.1254	1	1
Onchocerca volvulus		0.0108	0.0685	1
Echinococcus granulosus	zinc finger protein	0.1146	0.9122	0.9077

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 10000 nM	BindingDB_Patents: Inhibitor Screening Assay. The primary assay for compound inhibitory activity was the LSD1 Inhibitor Screening Assay Kit (Cayman Chemical Company, Ann Arbor, Mich.; Cayman Chemical Item Number 700120). Briefly, test compounds were diluted to 20.times. the desired test concentration in 100% DMSO and 2.5 .mu.L of the diluted drug sample was added to a black 384-well plate. The LSD1 enzyme stock was diluted 17-fold with assay buffer and 40 .mu.M of the diluted LSD1 enzyme was added to the appropriate wells. The reaction mixture comprised horseradish peroxidase, dimethyl K4 peptide (corresponding to the first 21 amino acids of the N-terminal tail of histone H3), and 10-acetyl-3,7-dihydroxyphenoxazine was then added to wells. Generation of resorufin (generated by reacting with H.sub.2O.sub.2 produced in the reaction) was analyzed on an Envision microplate reader with an excitation wavelength of 530 nm and an emission wavelength of 595 nm.	ChEMBL.	No reference
IC50 (binding)	> 10 uM	Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis	ChEMBL.	24237195
IC50 (functional)	> 10 uM	Growth inhibition of human T47D cells after 96 hrs by ATPlite luminescence assay	ChEMBL.	24237195

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	24237195

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: CHEMBL3104351

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 1818646