TDR Targets

Basic information

Technical information

TDR Targets ID: 1408512
Name: hydron; N-(2-morpholin-4-yl-2-thiophen-2-ylet hyl)-1-benzofuran-2-carboxamide; chloride
MW: 392.9 | Formula: C19H21ClN2O3S
H donors: 1 H acceptors: 1 LogP: 3.65 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cc2c(o1)cccc2)NCC(c1cccs1)N1CCOCC1.Cl
InChi: 1S/C19H20N2O3S.ClH/c22-19(17-12-14-4-1-2-5-16(14)24-17)20-13-15(18-6-3-11-25-18)21-7-9-23-10-8-21;/h1-6,11-12,15H,7-10,13H2,(H,20,22);1H
InChiKey: BIQMKZJYURAPQP-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-morpholin-4-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide hydrochloride
hydron; N-[2-morpholino-2-(2-thienyl)ethyl]benzofuran-2-carboxamide; chloride
N-[2-morpholino-2-(2-thienyl)ethyl]benzofuran-2-carboxamide hydrochloride
hydron; N-[2-morpholino-2-(2-thienyl)ethyl]-2-benzofurancarboxamide; chloride
N-[2-morpholino-2-(2-thienyl)ethyl]-2-benzofurancarboxamide hydrochloride
hydron; N-(2-morpholin-4-yl-2-thiophen-2-yl-ethyl)-1-benzofuran-2-carboxamide; chloride
N-(2-morpholin-4-yl-2-thiophen-2-yl-ethyl)-1-benzofuran-2-carboxamide hydrochloride
SMR000065695
T0503-0912
MLS000098045

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	thyroid stimulating hormone receptor	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Brugia malayi	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

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 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0019	0.0461	0.3631
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0211	0.0211
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0211	0.0211
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0211	0.1659
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0124	0.2679
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0211	0.4569
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0211	0.4569
Brugia malayi	steroid hormone receptor	0.0012	0.0211	0.0211
Schistosoma mansoni	smad1 5 8 and	0.001	0.0124	0.0973
Echinococcus granulosus	Smad4	0.001	0.0124	0.2679
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0461	0.0461
Echinococcus granulosus	GPCR family 2	0.0019	0.0461	1
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.0211	0.5
Brugia malayi	MH2 domain containing protein	0.0144	0.504	0.504
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0211	0.0211
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0211	0.0211
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0211	0.1659
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0211	0.0211
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0211	0.4569
Loa Loa (eye worm)	hypothetical protein	0.006	0.1967	0.1967
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0211	0.1659
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0211	0.4569
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0211	0.0211
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0461	0.0461
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0211	0.0211
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0461	1
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0461	0.0461
Schistosoma mansoni	smad1 5 8 and	0.001	0.0124	0.0973
Brugia malayi	nuclear hormone receptor	0.0012	0.0211	0.0211
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1967	0.1967
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0211	0.0211
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0211	0.4569
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0124	0.0973
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0211	0.0211
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0211	0.0211
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0211	0.0211
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0211	0.0211
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0211	0.0211
Schistosoma mansoni	hypothetical protein	0.0041	0.127	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.504	0.504
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0211	0.1659
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0211	0.4569
Schistosoma mansoni	smad1 5 8 and	0.001	0.0124	0.0973
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0461	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0211	0.1659
Schistosoma mansoni	hypothetical protein	0.0019	0.0461	0.3631
Schistosoma mansoni	hypothetical protein	0.0019	0.0461	0.3631
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0211	0.0211
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0211	0.1659
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0211	0.1659
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0211	0.0211
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0211	0.0211
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.0211	0.5
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0124	0.2679
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0211	0.4569
Brugia malayi	MH2 domain containing protein	0.001	0.0124	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0211	0.0211
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0461	0.0461
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1967	0.1967
Schistosoma mansoni	hypothetical protein	0.0019	0.0461	0.3631
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0211	0.4569
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0211	0.4569
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0461	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0211	0.0211
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0211	0.1659
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0211	0.0211
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0211	0.0211
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0211	0.0211
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0211	0.0211
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0211	0.1659
Loa Loa (eye worm)	hypothetical protein	0.0041	0.127	0.127
Schistosoma mansoni	smad	0.001	0.0124	0.0973
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0124	0.0124
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0211	0.0211
Brugia malayi	MH2 domain containing protein	0.001	0.0124	0.0124
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0211	0.0211
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0211	0.0211
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.127	0.127
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1967	0.1967
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.0211	0.5
Onchocerca volvulus		0.0012	0.0211	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0211	0.1659
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0211	0.0211
Schistosoma mansoni	coup transcription factor	0.0012	0.0211	0.1659
Brugia malayi	Smad1	0.001	0.0124	0.0124
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0211	0.0211
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0211	0.1659
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0211	0.4569
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0211	0.0211
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0211	0.0211
Brugia malayi	MH1 domain containing protein	0.001	0.0124	0.0124
Echinococcus multilocularis	smad	0.001	0.0124	0.2679
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0211	0.1659
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0124	0.2679
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.504	0.504
Echinococcus multilocularis	Smad4	0.001	0.0124	0.2679
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0211	0.4569
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0211	0.0211
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0211	0.4569
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0461	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0211	0.0211
Schistosoma mansoni	Smad4	0.001	0.0124	0.0973
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0211	0.4569
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0211	0.4569
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0124	0.0124
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0211	0.4569
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0211	0.4569
Brugia malayi	MH1 domain containing protein	0.001	0.0124	0.0124
Brugia malayi	ecdysteroid receptor	0.0012	0.0211	0.0211
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0211	0.0211
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0211	0.4569
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0211	0.4569
Echinococcus granulosus	smad	0.001	0.0124	0.2679
Loa Loa (eye worm)	Smad1	0.001	0.0124	0.0124
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0211	0.0211
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0124	0.2679
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0461	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.1623 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	3.1623 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)	= 5.6234 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	13.1154 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)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 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)	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
Potency (functional)	= 125.8925 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
Plasmodium falciparum	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: CHEMBL1541660

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1408512