TDR Targets

Basic information

Technical information

TDR Targets ID: 1375049
Name: N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]furan- 2-carboxamide
MW: 286.326 | Formula: C16H18N2O3
H donors: 2 H acceptors: 2 LogP: 2.3 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(c(c1)C)C)NCCNC(=O)c1ccco1
InChi: 1S/C16H18N2O3/c1-11-5-6-13(10-12(11)2)15(19)17-7-8-18-16(20)14-4-3-9-21-14/h3-6,9-10H,7-8H2,1-2H3,(H,17,19)(H,18,20)
InChiKey: DRUIFYNNKRPXAQ-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-[[(3,4-dimethylphenyl)-oxomethyl]amino]ethyl]-2-furancarboxamide
N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-2-furamide
N-[2-[(3,4-dimethylphenyl)carbonylamino]ethyl]furan-2-carboxamide
ZINC05015274
AO-365/43264660
ASN 11412214
Furan-2-carboxylic acid [2-(3,4-dimethyl-benzoylamino)-ethyl]-amide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642

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 %
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0007	0.0298	0.0298
Brugia malayi	CXXC zinc finger family protein	0.0035	0.4331	0.5202
Schistosoma mansoni	hypothetical protein	0.0007	0.0298	0.0298
Schistosoma mansoni	amine GPCR	0.0007	0.0298	0.0298
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Schistosoma mansoni	hypothetical protein	0.0007	0.0298	0.0298
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0007	0.0298	0.0298
Schistosoma mansoni	neuropeptide F-like receptor	0.0007	0.0298	0.0298
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0839	0.1253
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.2052	0.4059
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.5275	0.6419
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0007	0.0298	0.0298
Echinococcus multilocularis	GPCR, family 2	0.0019	0.2052	0.4059
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0007	0.0298	0.0298
Schistosoma mansoni	cpg binding protein	0.0037	0.4619	0.4619
Schistosoma mansoni	hypothetical protein	0.0019	0.2052	0.2052
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.2052	0.2262
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.2052	0.4059
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Schistosoma mansoni	hypothetical protein	0.0007	0.0298	0.0298
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.5275	0.6419
Schistosoma mansoni	neuropeptide receptor	0.0007	0.0298	0.0298
Schistosoma mansoni	neuropeptide F-like receptor	0.0007	0.0298	0.0298
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Schistosoma mansoni	growth hormone secretagogue receptor	0.0007	0.0298	0.0298
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.8052	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.4331	0.5202
Schistosoma mansoni	cpg binding protein	0.0035	0.4331	0.4331
Onchocerca volvulus		0.0035	0.4331	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0007	0.0298	0.0298
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.2052	0.2262
Schistosoma mansoni	amine GPCR	0.0007	0.0298	0.0298
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.042	0.5
Schistosoma mansoni	neuropeptide f receptor 76f	0.0007	0.0298	0.0298
Schistosoma mansoni	cpg binding protein	0.0037	0.4619	0.4619
Loa Loa (eye worm)	hypothetical protein	0.006	0.8052	1
Schistosoma mansoni	myosin xvIII	0.0007	0.0298	0.0298
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0007	0.0298	0.0298
Schistosoma mansoni	hypothetical protein	0.0007	0.0298	0.0298
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0531	0.0531
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0007	0.0298	0.0298
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0007	0.0298	0.0298
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0007	0.0298	0.0298
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0007	0.0298	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0019	0.2052	0.2262
Schistosoma mansoni	hypothetical protein	0.0019	0.2052	0.2052
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0839	0.1253
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.042	0.5
Echinococcus granulosus	cpg binding protein	0.0037	0.4619	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0531	0.054
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.8052	1
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.2052	0.2262
Trichomonas vaginalis	helicase, putative	0.0008	0.042	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.2052	0.4059
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0007	0.0298	0.0298
Schistosoma mansoni	neuropeptide receptor	0.0007	0.0298	0.0298
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0007	0.0298	0.0298
Schistosoma mansoni	amine GPCR	0.0007	0.0298	0.0298
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Schistosoma mansoni	hypothetical protein	0.0041	0.5275	0.5275
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0007	0.0298	0.0298
Echinococcus granulosus	GPCR family 2	0.0019	0.2052	0.4059
Schistosoma mansoni	amine GPCR	0.0007	0.0298	0.0298
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0007	0.0298	0.0298
Schistosoma mansoni	histamine h1 receptor	0.0007	0.0298	0.0298
Schistosoma mansoni	neuropeptide receptor	0.0007	0.0298	0.0298
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0007	0.0298	0.0298
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.2052	0.4059
Schistosoma mansoni	amine GPCR	0.0007	0.0298	0.0298
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.042	0.5
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0007	0.0298	0.0298
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0007	0.0298	0.0298
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0007	0.0298	0.0298
Schistosoma mansoni	neuropeptide receptor	0.0007	0.0298	0.0298
Schistosoma mansoni	biogenic amine receptor	0.0007	0.0298	0.0298
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0007	0.0298	0.0298
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.042	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.8052	1
Echinococcus multilocularis	cpg binding protein	0.0037	0.4619	1
Schistosoma mansoni	opsin-like receptor	0.0007	0.0298	0.0298
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0839	0.0698
Schistosoma mansoni	adenoreceptor	0.0007	0.0298	0.0298
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0009	0.0531	0.054
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0007	0.0298	0.0298
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.042	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.042	0.5
Schistosoma mansoni	opsin-like receptor	0.0007	0.0298	0.0298
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.042	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.2052	0.2052
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0531	0.054
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.042	0.5
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.8854	0.5
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0007	0.0298	0.0298
Schistosoma mansoni	biogenic amine receptor	0.0007	0.0298	0.0298
Schistosoma mansoni	hypothetical protein	0.0019	0.2052	0.2052
Schistosoma mansoni	biogenic amine receptor	0.0007	0.0298	0.0298
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0007	0.0298	0.0298
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0007	0.0298	0.0298
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0009	0.0531	0.054
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0007	0.0298	0.0298
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0819	0.0673
Schistosoma mansoni	opsin-like receptor	0.0007	0.0298	0.0298
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0007	0.0298	0.0298

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.5119 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	28.1838 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

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: CHEMBL1506326

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1375049