TDR Targets

Basic information

Technical information

TDR Targets ID: 1420496
Name: N-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2- ylquinoline-4-carboxamide
MW: 404.482 | Formula: C23H20N2O3S
H donors: 1 H acceptors: 2 LogP: 4.28 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(OC)ccc1CNC(=O)c1cc(nc2c1cccc2)c1cccs1
InChi: 1S/C23H20N2O3S/c1-27-16-10-9-15(21(12-16)28-2)14-24-23(26)18-13-20(22-8-5-11-29-22)25-19-7-4-3-6-17(18)19/h3-13H,14H2,1-2H3,(H,24,26)
InChiKey: AWRWMDQJDPTYLQ-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-[(2,4-dimethoxyphenyl)methyl]-2-(2-thienyl)quinoline-4-carboxamide
N-[(2,4-dimethoxyphenyl)methyl]-2-(2-thienyl)-4-quinolinecarboxamide
N-(2,4-dimethoxybenzyl)-2-(2-thienyl)cinchoninamide
N-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-yl-quinoline-4-carboxamide
EU-0057326
C228-0187
NCGC00105921-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	thyroid hormone receptor, beta	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus multilocularis	thyroid hormone receptor alpha	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	expressed protein	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	photoreceptor-specific nuclear receptor	thyroid hormone receptor, beta	461 aa	414 aa	24.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	z-protein (S1r protein)	0.0018	0.0056	0.0083
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0016	0.004	0.011
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0.0006	0.5
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0018	0.0056	0.005
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0.0006	0.5
Schistosoma mansoni	hypothetical protein	0.0333	0.3083	0.4535
Trypanosoma cruzi	hypothetical protein	0.0013	0.0006	0.5
Schistosoma mansoni	guanine-nucleotide-exchange-factor	0.0013	0.0006	0.0009
Schistosoma mansoni	ras GTP exchange factor son of sevenless	0.0013	0.0006	0.0009
Loa Loa (eye worm)	RNA binding protein	0.0317	0.2931	0.2926
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0.0006	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0242	0.2207	0.2202
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0056	0.005
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0333	0.3083	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0056	0.005
Brugia malayi	MH2 domain containing protein	0.0242	0.2207	0.2202
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0.0006	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1053	1	1
Schistosoma mansoni	ras GTP exchange factor son of sevenless	0.0013	0.0006	0.0009
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0.0006	0.5
Schistosoma mansoni	smad1 5 8 and	0.0016	0.004	0.0059
Echinococcus granulosus	Smad4	0.0016	0.004	0.011
Echinococcus multilocularis	tar DNA binding protein	0.0317	0.2931	0.9504
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0.0006	0.5
Entamoeba histolytica	hypothetical protein	0.0013	0.0006	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.146	0.2148
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0.0006	0.5
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0152	0.1343	0.4344
Echinococcus granulosus	segment polarity protein dishevelled	0.0018	0.0056	0.0163
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0.0006	0.5
Schistosoma mansoni	hypothetical protein	0.0333	0.3083	0.4535
Loa Loa (eye worm)	hypothetical protein	0.072	0.6798	0.6797
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1383	0.1378
Schistosoma mansoni	tar DNA-binding protein	0.0317	0.2931	0.4311
Brugia malayi	MH1 domain containing protein	0.0016	0.004	0.0034
Trichomonas vaginalis	ras GTP exchange factor, putative	0.0013	0.0006	0.5
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0016	0.004	0.011
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0016	0.004	0.0059
Onchocerca volvulus		0.0156	0.1383	0.4023
Schistosoma mansoni	tar DNA-binding protein	0.0317	0.2931	0.4311
Brugia malayi	DIX domain containing protein	0.0018	0.0056	0.005
Echinococcus granulosus	mothers against decapentaplegic 5	0.0016	0.004	0.011
Brugia malayi	MH2 domain containing protein	0.0016	0.004	0.0034
Brugia malayi	hypothetical protein	0.0018	0.0056	0.005
Brugia malayi	hypothetical protein	0.0156	0.1383	0.1378
Schistosoma mansoni	regulator of G protein signaling	0.0018	0.0056	0.0083
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0018	0.0056	0.0083
Brugia malayi	MH1 domain containing protein	0.0016	0.004	0.0034
Brugia malayi	regulator of G-protein signaling egl-10	0.0018	0.0056	0.005
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.0018	0.0056	0.0146
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0018	0.0056	0.005
Schistosoma mansoni	ras GTP exchange factor son of sevenless	0.0013	0.0006	0.0009
Onchocerca volvulus		0.0018	0.0056	0.0146
Loa Loa (eye worm)	MH1 domain-containing protein	0.0016	0.004	0.0034
Trypanosoma cruzi	guanine nucleotide releasing protein, putative	0.0013	0.0006	0.5
Loa Loa (eye worm)	hypothetical protein	0.0369	0.3429	0.3425
Trichomonas vaginalis	ras GTP exchange factor, son of sevenless, putative	0.0013	0.0006	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0317	0.2931	0.2926
Echinococcus granulosus	tar DNA binding protein	0.0317	0.2931	0.9504
Trichomonas vaginalis	ras GTP exchange factor, putative	0.0013	0.0006	0.5
Schistosoma mansoni	hypothetical protein	0.0152	0.1343	0.1975
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0.0006	0.5
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0018	0.0056	0.0163
Echinococcus multilocularis	regulator of G protein signaling 7	0.0018	0.0056	0.0163
Echinococcus granulosus	regulator of G protein signaling 7	0.0018	0.0056	0.0163
Loa Loa (eye worm)	Smad1	0.0016	0.004	0.0034
Schistosoma mansoni	smad	0.0016	0.004	0.0059
Schistosoma mansoni	tar DNA-binding protein	0.0317	0.2931	0.4311
Brugia malayi	Smad1	0.0016	0.004	0.0034
Schistosoma mansoni	tar DNA-binding protein	0.0317	0.2931	0.4311
Brugia malayi	TAR-binding protein	0.0317	0.2931	0.2926
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0333	0.3083	1
Brugia malayi	latrophilin 2 splice variant baaae	0.072	0.6798	0.6797
Brugia malayi	RNA recognition motif domain containing protein	0.0317	0.2931	0.2926
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0.0006	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0164	0.146	0.4725
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0333	0.3083	1
Schistosoma mansoni	ras GTP exchange factor	0.0013	0.0006	0.0009
Schistosoma mansoni	dishevelled	0.0018	0.0056	0.0083
Schistosoma mansoni	dishevelled	0.0018	0.0056	0.0083
Echinococcus granulosus	segment polarity protein dishevelled	0.0018	0.0056	0.0163
Loa Loa (eye worm)	hypothetical protein	0.1053	1	1
Brugia malayi	N-terminal motif family protein	0.0369	0.3429	0.3425
Loa Loa (eye worm)	transcription factor SMAD2	0.0242	0.2207	0.2202
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0056	0.005
Echinococcus granulosus	smad	0.0016	0.004	0.011
Schistosoma mansoni	dep domain containing protein	0.0018	0.0056	0.0083
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0.0006	0.5
Loa Loa (eye worm)	DIX domain-containing protein	0.0018	0.0056	0.005
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0333	0.3083	1
Echinococcus multilocularis	GPCR, family 2	0.0333	0.3083	1
Schistosoma mansoni	hypothetical protein	0.0333	0.3083	0.4535
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0.0006	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0016	0.004	0.0034
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.146	0.2148
Trichomonas vaginalis	guanine nucleotide exchange factor, putative	0.0013	0.0006	0.5
Schistosoma mansoni	hypothetical protein	0.072	0.6798	1
Echinococcus multilocularis	segment polarity protein dishevelled	0.0018	0.0056	0.0163
Schistosoma mansoni	Smad4	0.0016	0.004	0.0059
Echinococcus multilocularis	smad	0.0016	0.004	0.011
Brugia malayi	hypothetical protein	0.0018	0.0056	0.005
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0018	0.0056	0.0163
Echinococcus multilocularis	regulator of G protein signaling 7	0.0018	0.0056	0.0163
Schistosoma mansoni	hypothetical protein	0.0333	0.3083	0.4535
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1053	1	1
Echinococcus multilocularis	segment polarity protein dishevelled	0.0018	0.0056	0.0163
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0.0006	0.5
Echinococcus granulosus	GPCR family 2	0.0333	0.3083	1
Echinococcus granulosus	regulator of G protein signaling 7	0.0018	0.0056	0.0163
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0369	0.3429	1
Loa Loa (eye worm)	TAR-binding protein	0.0317	0.2931	0.2926
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0333	0.3083	0.3079
Brugia malayi	Latrophilin receptor protein 2	0.0333	0.3083	0.3079
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0018	0.0056	0.005
Schistosoma mansoni	tar DNA-binding protein	0.0317	0.2931	0.4311
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0016	0.004	0.011
Brugia malayi	RNA binding protein	0.0317	0.2931	0.2926
Schistosoma mansoni	smad1 5 8 and	0.0016	0.004	0.0059
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0333	0.3083	0.3079
Loa Loa (eye worm)	hypothetical protein	0.0333	0.3083	0.3079
Schistosoma mansoni	smad1 5 8 and	0.0016	0.004	0.0059
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0152	0.1343	0.4344
Brugia malayi	MH2 domain containing protein	0.0016	0.004	0.0034
Trypanosoma cruzi	hypothetical protein	0.0013	0.0006	0.5
Echinococcus multilocularis	Smad4	0.0016	0.004	0.011
Toxoplasma gondii	hypothetical protein	0.0018	0.0056	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.0224 um	PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (binding)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	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: CHEMBL1572903

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1420496