TDR Targets

Basic information

Technical information

TDR Targets ID: 519098
Name: N-[3-(diethylamino)propyl]-5-(3,5-dimethylpip eridin-1-yl)sulfonyl-3-methyl-1-benzofuran-2- carboxamide
MW: 463.633 | Formula: C24H37N3O4S
H donors: 1 H acceptors: 3 LogP: 4.3 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCN(CCCNC(=O)c1oc2c(c1C)cc(cc2)S(=O)(=O)N1CC(C)CC(C1)C)CC
InChi: 1S/C24H37N3O4S/c1-6-26(7-2)12-8-11-25-24(28)23-19(5)21-14-20(9-10-22(21)31-23)32(29,30)27-15-17(3)13-18(4)16-27/h9-10,14,17-18H,6-8,11-13,15-16H2,1-5H3,(H,25,28)
InChiKey: GHYNTENMZDWMGY-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-[3-(diethylamino)propyl]-5-[(3,5-dimethyl-1-piperidyl)sulfonyl]-3-methyl-benzofuran-2-carboxamide
N-[3-(diethylamino)propyl]-5-[(3,5-dimethyl-1-piperidinyl)sulfonyl]-3-methyl-2-benzofurancarboxamide
N-[3-(diethylamino)propyl]-5-(3,5-dimethylpiperidino)sulfonyl-3-methyl-coumarilamide
N-(3-diethylaminopropyl)-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxamide
N-(3-diethylaminopropyl)-5-[(3,5-dimethyl-1-piperidyl)sulfonyl]-3-methyl-benzofuran-2-carboxamide
N-(3-diethylaminopropyl)-5-[(3,5-dimethyl-1-piperidinyl)sulfonyl]-3-methyl-2-benzofurancarboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	usherin	0.0208	0.0817	0.0418
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0208	0.0817	0.0418
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.0208	0.0817	0.5
Echinococcus multilocularis	neuroglian	0.0326	0.4304	0.4057
Schistosoma mansoni	hypothetical protein	0.0263	0.2447	0.2924
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0194	0.0416	0.0497
Loa Loa (eye worm)	hypothetical protein	0.0208	0.0817	0.0658
Loa Loa (eye worm)	hypothetical protein	0.0208	0.0817	0.0658
Loa Loa (eye worm)	hypothetical protein	0.0208	0.0817	0.0658
Echinococcus multilocularis	Fibronectin, type III	0.0208	0.0817	0.0418
Echinococcus granulosus	anosmin 1	0.0208	0.0817	0.0418
Schistosoma mansoni	myosin-binding protein-related	0.0263	0.2447	0.2924
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0263	0.2447	0.2863
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.0208	0.0817	0.5
Echinococcus multilocularis	roundabout 2	0.0326	0.4304	0.4057
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0326	0.4304	0.4057
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0269	0.2609	0.2289
Loa Loa (eye worm)	hypothetical protein	0.0263	0.2447	0.3332
Loa Loa (eye worm)	hypothetical protein	0.0208	0.0817	0.0658
Loa Loa (eye worm)	hypothetical protein	0.0313	0.3903	0.572
Onchocerca volvulus		0.0263	0.2447	1
Schistosoma mansoni	nephrin	0.0457	0.8143	0.973
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0318	0.4065	0.5986
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0208	0.0817	0.0658
Onchocerca volvulus		0.0263	0.2447	1
Loa Loa (eye worm)	hypothetical protein	0.0326	0.4304	0.6378
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0208	0.0817	0.0976
Echinococcus multilocularis	roundabout 2	0.0326	0.4304	0.4057
Loa Loa (eye worm)	hypothetical protein	0.0401	0.6512	1
Echinococcus multilocularis	neuroglian	0.0249	0.2046	0.1701
Echinococcus granulosus	Netrin receptor DCC	0.0208	0.0817	0.0418
Schistosoma mansoni	factor for adipocyte differentiation	0.0208	0.0817	0.0976
Loa Loa (eye worm)	hypothetical protein	0.0208	0.0817	0.0658
Loa Loa (eye worm)	hypothetical protein	0.0208	0.0817	0.0658
Echinococcus granulosus	Fibronectin type III domain containing protein	0.0208	0.0817	0.0418
Echinococcus multilocularis	Fibronectin type III domain containing protein	0.0208	0.0817	0.0418
Echinococcus granulosus	Fibronectin type III	0.0208	0.0817	0.0418
Echinococcus granulosus	twitchin	0.0249	0.2046	0.1701
Echinococcus granulosus	titin	0.0263	0.2447	0.212
Echinococcus multilocularis	Phosphotidylinositol phosphatase PTPRQ	0.0208	0.0817	0.0418
Echinococcus granulosus	EG95	0.0208	0.0817	0.0418
Echinococcus granulosus	neuroglian	0.0326	0.4304	0.4057
Schistosoma mansoni	protein tyrosine phosphatase	0.0208	0.0817	0.0976
Loa Loa (eye worm)	hypothetical protein	0.0263	0.2447	0.3332
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0263	0.2447	0.3332
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0326	0.4304	0.5143
Schistosoma mansoni	tripartite motif protein trim9	0.0208	0.0817	0.0976
Echinococcus granulosus	nephrin	0.0263	0.2447	0.212
Echinococcus multilocularis	anosmin 1	0.0208	0.0817	0.0418
Schistosoma mansoni	ephrin receptor	0.0269	0.2609	0.3118
Loa Loa (eye worm)	hypothetical protein	0.0208	0.0817	0.0658
Echinococcus multilocularis	Netrin receptor DCC	0.0208	0.0817	0.0418
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0401	0.6512	1
Loa Loa (eye worm)	hypothetical protein	0.0208	0.0817	0.0658
Schistosoma mansoni	titin	0.0208	0.0817	0.0976
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0208	0.0817	0.0976
Schistosoma mansoni	titin	0.0263	0.2447	0.2924
Echinococcus multilocularis	anosmin 1	0.0208	0.0817	0.0418
Trypanosoma brucei	Fibronectin type III domain containing protein, putative	0.0208	0.0817	0.5
Echinococcus granulosus	roundabout 2	0.0326	0.4304	0.4057
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0208	0.0817	0.0418
Loa Loa (eye worm)	hypothetical protein	0.0313	0.3903	0.572
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0263	0.2447	0.3332
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0326	0.4304	0.4057
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0263	0.2447	0.2863
Schistosoma mansoni	cell adhesion molecule	0.0263	0.2447	0.2924
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0263	0.2447	0.2863
Schistosoma mansoni	titin	0.0263	0.2447	0.2924
Echinococcus multilocularis	Netrin receptor DCC	0.0208	0.0817	0.0418
Schistosoma mansoni	hemicentin	0.0263	0.2447	0.2924
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.2881	0.5
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0208	0.0817	0.0418
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0263	0.2447	0.3332
Echinococcus granulosus	Phosphotidylinositol phosphatase PTPRQ	0.0208	0.0817	0.0418
Schistosoma mansoni	cell adhesion molecule	0.0326	0.4304	0.5143
Echinococcus granulosus	neuroglian	0.0249	0.2046	0.1701
Schistosoma mansoni	cell adhesion molecule	0.0465	0.8369	1
Loa Loa (eye worm)	hypothetical protein	0.0208	0.0817	0.0658
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0271	0.2673	0.326
Schistosoma mansoni	hypothetical protein	0.0208	0.0817	0.0976
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0263	0.2447	0.2863
Echinococcus multilocularis	Down syndrome cell adhesion molecule	0.0271	0.2673	0.2356
Schistosoma mansoni	hypothetical protein	0.0208	0.0817	0.0976
Echinococcus multilocularis	cell adhesion molecule	0.0208	0.0817	0.0418
Schistosoma mansoni	nephrin	0.0326	0.4304	0.5143
Loa Loa (eye worm)	hypothetical protein	0.0208	0.0817	0.0658
Loa Loa (eye worm)	hypothetical protein	0.0208	0.0817	0.0658
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0263	0.2447	0.3332
Echinococcus granulosus	Phosphotidylinositol phosphatase PTPRQ	0.0208	0.0817	0.0418
Loa Loa (eye worm)	hypothetical protein	0.0208	0.0817	0.0658
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0208	0.0817	0.0976
Loa Loa (eye worm)	CAMK protein kinase	0.0263	0.2447	0.3332
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0326	0.4304	0.6378
Loa Loa (eye worm)	hypothetical protein	0.0401	0.6512	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0208	0.0817	0.5
Echinococcus multilocularis	titin	0.0263	0.2447	0.212
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0208	0.0817	0.0658
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0326	0.4304	0.4057
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0257	0.2272	0.1937
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0326	0.4304	0.4057
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0263	0.2447	0.2863
Schistosoma mansoni	cell adhesion molecule	0.0263	0.2447	0.2924
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0208	0.0817	0.0658
Echinococcus granulosus	Down syndrome cell adhesion molecule	0.0271	0.2673	0.2356
Schistosoma mansoni	serine/threonine protein kinase	0.0263	0.2447	0.2924
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0326	0.4304	0.4057
Loa Loa (eye worm)	hypothetical protein	0.0208	0.0817	0.0658
Echinococcus granulosus	contactin	0.0326	0.4304	0.4057
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0263	0.2447	0.212
Schistosoma mansoni	factor for adipocyte differentiation	0.0208	0.0817	0.0976
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0263	0.2447	0.2863
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0208	0.0817	0.0976
Schistosoma mansoni	factor for adipocyte differentiation	0.0208	0.0817	0.0976
Loa Loa (eye worm)	hypothetical protein	0.0257	0.2272	0.3046
Schistosoma mansoni	cell adhesion molecule	0.0326	0.4304	0.5143
Loa Loa (eye worm)	lethal protein 805	0.0208	0.0817	0.0658
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0269	0.2609	0.2289
Schistosoma mansoni	vesicular amine transporter	0.0194	0.0416	0.0497
Loa Loa (eye worm)	hypothetical protein	0.0401	0.6512	1
Echinococcus multilocularis	titin	0.0208	0.0817	0.0418
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0271	0.2673	0.3703
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0208	0.0817	0.0658
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0326	0.4304	0.6123
Echinococcus multilocularis	anosmin 1	0.0208	0.0817	0.0418
Echinococcus granulosus	roundabout 2	0.0326	0.4304	0.4057
Echinococcus granulosus	cell adhesion molecule	0.0208	0.0817	0.0418
Loa Loa (eye worm)	projectin	0.0263	0.2447	0.3332
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0326	0.4304	0.6123
Echinococcus multilocularis	usherin	0.0208	0.0817	0.0418
Loa Loa (eye worm)	hypothetical protein	0.0208	0.0817	0.0658
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0263	0.2447	0.2863
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0208	0.0817	0.0418
Echinococcus multilocularis	fibronectin type III domain-containing protein	0.0208	0.0817	0.0418
Schistosoma mansoni	neuroglian	0.0326	0.4304	0.5143
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0208	0.0817	0.0418
Echinococcus granulosus	anosmin 1	0.0208	0.0817	0.0418
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0326	0.4304	0.6123
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0318	0.4065	0.5703
Leishmania major	hypothetical protein, conserved	0.0208	0.0817	0.5
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0194	0.0416	0.0497
Loa Loa (eye worm)	UNCoordinated family member	0.0208	0.0817	0.0658
Echinococcus multilocularis	transfer RNA-Phe	0.0263	0.2447	0.212
Echinococcus granulosus	G1Y162 protein	0.0208	0.0817	0.0418
Loa Loa (eye worm)	myotactin form A	0.0208	0.0817	0.0658
Echinococcus granulosus	fibronectin type III domain-containing protein	0.0208	0.0817	0.0418
Brugia malayi	protein unc-22	0.0263	0.2447	0.2863
Loa Loa (eye worm)	hypothetical protein	0.0208	0.0817	0.0658
Echinococcus granulosus	anosmin 1	0.0208	0.0817	0.0418
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0326	0.4304	0.6378
Echinococcus granulosus	Netrin receptor DCC	0.0208	0.0817	0.0418
Onchocerca volvulus		0.0263	0.2447	1
Echinococcus multilocularis	roundabout 2	0.052	1	1
Brugia malayi	Fibronectin type III domain containing protein	0.0401	0.6512	1
Echinococcus granulosus	titin	0.0263	0.2447	0.212
Brugia malayi	hypothetical protein	0.0401	0.6512	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	< 1 %	Displacement of radioligand from human CB1 receptor expressed in HEK293 cells at 10 uM	ChEMBL.	18083560
Inhibition (binding)	< 1 %	Displacement of radioligand from human CB1 receptor expressed in HEK293 cells at 10 uM	ChEMBL.	18083560
Potency (functional)	= 0.7079 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	1.4125 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	20.5962 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
Homo sapiens	ChEMBL23

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: CHEMBL272922
PubChem: 3524144
Search by Saint Jude

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 519098