TDR Targets

Basic information

Technical information

TDR Targets ID: 847594
Name: 3-(2-methylphenyl)-1-[1-(2-pyrrol-1-yl-4,5,6, 7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea
MW: 379.518 | Formula: C22H25N3OS
H donors: 2 H acceptors: 1 LogP: 4.83 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccccc1C)NC(c1c(sc2c1CCCC2)n1cccc1)C
InChi: 1S/C22H25N3OS/c1-15-9-3-5-11-18(15)24-22(26)23-16(2)20-17-10-4-6-12-19(17)27-21(20)25-13-7-8-14-25/h3,5,7-9,11,13-14,16H,4,6,10,12H2,1-2H3,(H2,23,24,26)
InChiKey: AADDYSJBRYUOMC-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

3-(2-methylphenyl)-1-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydrobenzothiophen-3-yl)ethyl]urea
3-(2-methylphenyl)-1-[1-[2-(1-pyrrolyl)-4,5,6,7-tetrahydrobenzothiophen-3-yl]ethyl]urea

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.011	0.4804	0.3423
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0179	0.0152
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0179	0.0152
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0179	0.0094
Trichomonas vaginalis	conserved hypothetical protein	0.0052	0.2132	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0179	0.0094
Echinococcus granulosus	GPCR family 2	0.0016	0.0443	0.0419
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.5283	0.5274
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0087	0.0059
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0179	0.0094
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0223	1	1
Brugia malayi	steroid hormone receptor	0.001	0.0179	0.0094
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0056	0.2285	0.2277
Echinococcus granulosus	geminin	0.0171	0.7622	0.7662
Brugia malayi	ecdysteroid receptor	0.001	0.0179	0.0094
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0179	0.0094
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0443	0.0419
Echinococcus granulosus	cpg binding protein	0.003	0.1075	0.1056
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0102	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0291	0.0208
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0179	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0315	0.0231
Loa Loa (eye worm)	thymidylate synthase	0.011	0.4804	0.4788
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0179	0.0094
Schistosoma mansoni	lamin	0.0027	0.0966	0.0946
Schistosoma mansoni	rab6-interacting	0.002	0.0628	0.0605
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0107	0.0021
Onchocerca volvulus	Huntingtin homolog	0.012	0.523	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0443	0.0362
Loa Loa (eye worm)	hypothetical protein	0.001	0.0179	0.0094
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0179	0.0094
Brugia malayi	nuclear receptor NHR-88	0.001	0.0179	0.0094
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0179	0.0094
Schistosoma mansoni	lamin	0.0027	0.0966	0.0946
Brugia malayi	intermediate filament protein	0.0027	0.0966	0.0893
Echinococcus multilocularis	lamin dm0	0.0027	0.0966	0.0946
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0381	0.0299
Loa Loa (eye worm)	hypothetical protein	0.001	0.0179	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0291	0.0208
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0179	0.0152
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0087	0.0059
Loa Loa (eye worm)	hypothetical protein	0.002	0.0628	0.0549
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0966	0.0893
Schistosoma mansoni	rab6-interacting	0.002	0.0628	0.0605
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0966	0.0893
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0179	0.0152
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0179	0.0152
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0179	0.0152
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0179	0.0094
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0179	0.0094
Onchocerca volvulus		0.011	0.4804	0.9156
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.0381	0.0299
Schistosoma mansoni	lipoxygenase	0.0056	0.2285	0.2277
Echinococcus multilocularis	geminin	0.0171	0.7622	0.7662
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0223	1	1
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0179	0.0152
Echinococcus granulosus	thymidylate synthase	0.011	0.4804	0.4819
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0221	0.9939	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0179	0.0094
Echinococcus multilocularis	smad	0.0008	0.0087	0.0059
Loa Loa (eye worm)	hypothetical protein	0.005	0.2035	0.1978
Echinococcus granulosus	lipoxygenase domain containing protein	0.002	0.0628	0.0605
Schistosoma mansoni	loxhd1	0.002	0.0628	0.0605
Schistosoma mansoni	hypothetical protein	0.0016	0.0443	0.0419
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0966	0.0893
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0966	0.0893
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0223	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0179	0.0094
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0179	0.0094
Schistosoma mansoni	coup transcription factor	0.001	0.0179	0.0152
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0179	0.0094
Echinococcus multilocularis	lamin	0.0027	0.0966	0.0946
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0179	0.0094
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.2035	0.1978
Schistosoma mansoni	smad	0.0008	0.0087	0.0059
Schistosoma mansoni	hypothetical protein	0.0171	0.7622	0.7662
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0179	0.0094
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0179	0.0094
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0179	0.0152
Loa Loa (eye worm)	hypothetical protein	0.001	0.0179	0.0094
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0087	0.0059
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0179	0.0152
Echinococcus granulosus	dihydrofolate reductase	0.0221	0.9939	1
Schistosoma mansoni	cpg binding protein	0.003	0.1075	0.1056
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0087	0.0059
Schistosoma mansoni	cpg binding protein	0.0028	0.1001	0.0982
Echinococcus granulosus	lipoxygenase domain containing protein	0.002	0.0628	0.0605
Echinococcus multilocularis	RUN	0.002	0.0628	0.0605
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0221	0.9939	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0087	0.0059
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0179	0.0094
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0087	0.0059
Onchocerca volvulus	Huntingtin homolog	0.012	0.523	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0179	0.0152
Loa Loa (eye worm)	hypothetical protein	0.012	0.523	0.5221
Brugia malayi	thymidylate synthase	0.011	0.4804	0.4788
Schistosoma mansoni	dihydrofolate reductase	0.0221	0.9939	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0179	0.0152
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0443	0.0362
Echinococcus granulosus	Smad4	0.0008	0.0087	0.0059
Loa Loa (eye worm)	doublecortin family protein	0.002	0.0628	0.0549
Schistosoma mansoni	Smad4	0.0008	0.0087	0.0059
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0179	0.0152
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0179	0.0152
Echinococcus granulosus	smad	0.0008	0.0087	0.0059
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.011	0.4804	0.4819
Schistosoma mansoni	hypothetical protein	0.0016	0.0443	0.0419
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.0315	0.0289
Schistosoma mansoni	polycystin 1-related	0.002	0.0628	0.0605
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0179	0.0094
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0179	0.0152
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.0315	0.0289
Brugia malayi	hypothetical protein	0.002	0.0628	0.0549
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0179	0.0094
Onchocerca volvulus		0.0027	0.0966	0.1559
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0443	0.0419
Loa Loa (eye worm)	hypothetical protein	0.001	0.0179	0.0094
Loa Loa (eye worm)	hypothetical protein	0.001	0.0179	0.0094
Brugia malayi	hypothetical protein	0.002	0.0628	0.0549
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0443	0.0362
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0179	0.0152
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0179	0.0152
Schistosoma mansoni	hypothetical protein	0.0016	0.0443	0.0419
Onchocerca volvulus		0.002	0.0628	0.0889
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0179	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0943	0.0869
Loa Loa (eye worm)	hypothetical protein	0.001	0.0179	0.0094
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0087	0.0059
Onchocerca volvulus		0.0028	0.1001	0.1629
Echinococcus multilocularis	lipoxygenase domain containing protein	0.002	0.0628	0.0605
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0179	0.0094
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0179	0.0152
Brugia malayi	hypothetical protein	0.0052	0.2132	0.2076
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.2453	0.2447
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0443	0.0419
Schistosoma mansoni	lipoxygenase	0.002	0.0628	0.0605
Brugia malayi	Dihydrofolate reductase	0.0221	0.9939	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.1298	0.123
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0223	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.2035	0.1978
Echinococcus granulosus	intermediate filament protein	0.0027	0.0966	0.0946
Schistosoma mansoni	hypothetical protein	0.0016	0.0443	0.0419
Echinococcus multilocularis	lipoxygenase domain containing protein	0.002	0.0628	0.0605
Schistosoma mansoni	hypothetical protein	0.002	0.0628	0.0605
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.2035	0.1978
Echinococcus multilocularis	musashi	0.0027	0.0966	0.0946
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0443	0.0419
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0179	0.0152
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0179	0.0152
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0087	0.0059
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0179	0.0094
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0179	0.0152
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0179	0.0152
Echinococcus multilocularis	thymidylate synthase	0.011	0.4804	0.4819
Brugia malayi	Doublecortin family protein	0.002	0.0628	0.0549
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0221	0.9939	1
Schistosoma mansoni	cpg binding protein	0.003	0.1075	0.1056
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0179	0.0152
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.1001	0.0929
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0179	0.0094
Schistosoma mansoni	hypothetical protein	0.0034	0.1298	0.1282
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0179	0.0152
Loa Loa (eye worm)	hypothetical protein	0.012	0.523	0.5221
Brugia malayi	hypothetical protein	0.012	0.523	0.5221
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0966	0.0946
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0056	0.2285	0.2277
Echinococcus granulosus	lamin dm0	0.0027	0.0966	0.0946
Echinococcus granulosus	RUN	0.002	0.0628	0.0605
Chlamydia trachomatis	dihydrofolate reductase	0.0221	0.9939	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0107	0.008
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0443	0.0362
Brugia malayi	MH2 domain containing protein	0.0121	0.5283	0.5274
Echinococcus granulosus	Polycystic kidney disease protein	0.002	0.0628	0.0605
Loa Loa (eye worm)	hypothetical protein	0.001	0.0179	0.0094
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0179	0.0152
Echinococcus multilocularis	Smad4	0.0008	0.0087	0.0059
Loa Loa (eye worm)	dihydrofolate reductase	0.0221	0.9939	1
Brugia malayi	nuclear hormone receptor	0.001	0.0179	0.0094
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0223	1	0.5
Onchocerca volvulus		0.0027	0.0966	0.1559
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0179	0.0152
Onchocerca volvulus		0.002	0.0628	0.0889
Echinococcus multilocularis	cpg binding protein	0.003	0.1075	0.1056
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0179	0.0152
Brugia malayi	CXXC zinc finger family protein	0.0028	0.1001	0.0929
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.5283	0.5274
Brugia malayi	dihydrofolate reductase family protein	0.0221	0.9939	1
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0179	0.0094
Schistosoma mansoni	hypothetical protein	0.0171	0.7622	0.7662
Echinococcus multilocularis	Polycystic kidney disease protein	0.002	0.0628	0.0605
Loa Loa (eye worm)	hypothetical protein	0.002	0.0628	0.0549
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0107	0.008
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0179	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1298	0.123
Echinococcus granulosus	lamin	0.0027	0.0966	0.0946
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0179	0.0094
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0179	0.0152
Echinococcus multilocularis	dihydrofolate reductase	0.0221	0.9939	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0443	0.0419
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0179	0.0152

Activities

No activities found for this compound.

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 847594