TDR Targets

Basic information

Technical information

TDR Targets ID: 1423028
Name: 1-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methylphe nyl)-1-(3-morpholin-4-ylpropyl)thiourea
MW: 437.598 | Formula: C25H31N3O2S
H donors: 0 H acceptors: 0 LogP: 4.86 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cccc(c1)N=C(N(C(c1cc2c(o1)cccc2)C)CCCN1CCOCC1)S
InChi: 1S/C25H31N3O2S/c1-19-7-5-9-22(17-19)26-25(31)28(12-6-11-27-13-15-29-16-14-27)20(2)24-18-21-8-3-4-10-23(21)30-24/h3-5,7-10,17-18,20H,6,11-16H2,1-2H3,(H,26,31)
InChiKey: VHYKUGAICGXLRG-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

1-[1-(benzofuran-2-yl)ethyl]-3-(3-methylphenyl)-1-(3-morpholinopropyl)thiourea
1-[1-(2-benzofuranyl)ethyl]-3-(3-methylphenyl)-1-(3-morpholinopropyl)thiourea
N-[1-(1-benzofuran-2-yl)ethyl]-N'-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)thiourea
SMR000311728
MLS000683571

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references

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
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0322	0.1311	1
Schistosoma mansoni	transcription factor LCR-F1	0.015	0.0523	0.0834
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0084	0.0222	0.1087
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0218	0.0834	0.1523
Loa Loa (eye worm)	TAR-binding protein	0.1053	0.4661	0.4613
Schistosoma mansoni	tar DNA-binding protein	0.1053	0.4661	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0084	0.0222	0.0169
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0084	0.0222	0.0169
Schistosoma mansoni	smad1 5 8 and	0.0151	0.0529	0.0848
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.015	0.0523	0.0834
Brugia malayi	hypothetical protein	0.0055	0.009	0.009
Brugia malayi	Probable ClpP-like protease	0.0322	0.1311	0.1311
Schistosoma mansoni	hypothetical protein	0.0218	0.0834	0.1523
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0211	0.0803	0.1454
Toxoplasma gondii	isocitrate dehydrogenase	0.0084	0.0222	0.1087
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0084	0.0222	0.0169
Giardia lamblia	DNA repair protein RAD52	0.0686	0.298	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.1053	0.4661	0.4661
Loa Loa (eye worm)	hypothetical protein	0.0084	0.022	0.0131
Brugia malayi	MH2 domain containing protein	0.0068	0.0146	0.0146
Loa Loa (eye worm)	transcription factor SMAD2	0.2218	1	1
Schistosoma mansoni	hypothetical protein	0.015	0.0523	0.0834
Loa Loa (eye worm)	MH1 domain-containing protein	0.0068	0.0146	0.0057
Echinococcus granulosus	tar DNA binding protein	0.1053	0.4661	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0211	0.0803	0.4744
Echinococcus multilocularis	isocitrate dehydrogenase	0.0084	0.0222	0.0169
Loa Loa (eye worm)	MH2 domain-containing protein	0.2218	1	1
Schistosoma mansoni	Smad4	0.0151	0.0529	0.0848
Entamoeba histolytica	hypothetical protein	0.0195	0.0731	0.0847
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0084	0.0222	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0322	0.1311	0.5
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0111	0.0344	0.2087
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0322	0.1311	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.015	0.0523	0.0834
Schistosoma mansoni	hypothetical protein	0.047	0.199	0.4085
Brugia malayi	Latrophilin receptor protein 2	0.0218	0.0834	0.0834
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0111	0.0344	0.2087
Schistosoma mansoni	tar DNA-binding protein	0.1053	0.4661	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0322	0.1311	1
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	0.0686	0.298	1
Schistosoma mansoni	peptidase Clp (S14 family)	0.0322	0.1311	0.2579
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0084	0.0222	1
Brugia malayi	Isocitrate dehydrogenase	0.0084	0.0222	0.0222
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0151	0.0529	0.0848
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0084	0.0222	1
Loa Loa (eye worm)	hypothetical protein	0.0688	0.2987	0.2924
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0084	0.0222	1
Echinococcus granulosus	peptidase Clp S14 family	0.0211	0.0803	0.1454
Schistosoma mansoni	hypothetical protein	0.0218	0.0834	0.1523
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0151	0.0529	0.0848
Echinococcus granulosus	smad	0.0151	0.0529	0.0848
Echinococcus granulosus	GPCR family 2	0.0218	0.0834	0.1523
Toxoplasma gondii	isocitrate dehydrogenase	0.0084	0.0222	0.1087
Brugia malayi	RNA binding protein	0.1053	0.4661	0.4661
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0322	0.1311	0.5
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0322	0.1311	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0322	0.1311	0.5
Brugia malayi	mothers against decapentaplegic homolog 3	0.0068	0.0146	0.0146
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0688	0.2987	0.2987
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0322	0.1311	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0084	0.0222	0.0169
Loa Loa (eye worm)	MH2 domain-containing protein	0.0151	0.0529	0.0443
Schistosoma mansoni	tar DNA-binding protein	0.1053	0.4661	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0084	0.0222	0.0134
Brugia malayi	MH1 domain containing protein	0.0084	0.022	0.022
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0322	0.1311	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0211	0.0803	1
Brugia malayi	MH1 domain containing protein	0.0151	0.0529	0.0529
Schistosoma mansoni	smad1 5 8 and	0.0151	0.0529	0.0848
Schistosoma mansoni	hypothetical protein	0.0218	0.0834	0.1523
Loa Loa (eye worm)	hypothetical protein	0.0218	0.0834	0.0751
Brugia malayi	TAR-binding protein	0.1053	0.4661	0.4661
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0218	0.0834	0.1523
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0688	0.2987	0.2924
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0151	0.0529	0.0848
Loa Loa (eye worm)	Smad1	0.0151	0.0529	0.0443
Echinococcus multilocularis	smad	0.0151	0.0529	0.0848
Loa Loa (eye worm)	MH1 domain-containing protein	0.0151	0.0529	0.0443
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0211	0.0803	1
Schistosoma mansoni	smad	0.0151	0.0529	0.0848
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0688	0.2987	0.2987
Schistosoma mansoni	tar DNA-binding protein	0.1053	0.4661	1
Schistosoma mansoni	tar DNA-binding protein	0.1053	0.4661	1
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0084	0.0222	0.1087
Echinococcus multilocularis	Smad4	0.0151	0.0529	0.0848
Brugia malayi	MH1 domain containing protein	0.0151	0.0529	0.0529
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0322	0.1311	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0151	0.0529	0.0848
Loa Loa (eye worm)	MH2 domain-containing protein	0.0068	0.0146	0.0057
Brugia malayi	latrophilin 2 splice variant baaae	0.047	0.199	0.199
Brugia malayi	MH2 domain containing protein	0.0151	0.0529	0.0529
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0322	0.1311	0.5
Loa Loa (eye worm)	nuclear factor I	0.0084	0.022	0.0131
Echinococcus multilocularis	GPCR, family 2	0.0218	0.0834	0.1523
Echinococcus granulosus	Smad4	0.0151	0.0529	0.0848
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0322	0.1311	0.2579
Entamoeba histolytica	Rad52/22 family double-strand break repair protein, putative	0.0195	0.0731	0.0847
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0084	0.0222	0.0169
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0322	0.1311	0.2579
Loa Loa (eye worm)	RNA binding protein	0.1053	0.4661	0.4613
Echinococcus multilocularis	tar DNA binding protein	0.1053	0.4661	1
Schistosoma mansoni	smad1 5 8 and	0.0151	0.0529	0.0848
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0218	0.0834	0.0834
Schistosoma mansoni	hypothetical protein	0.0218	0.0834	0.1523
Loa Loa (eye worm)	hypothetical protein	0.0322	0.1311	0.1232
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0084	0.0222	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.0151	0.0529	0.0848
Brugia malayi	MH2 domain containing protein	0.0151	0.0529	0.0529
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0084	0.0222	0.0169
Toxoplasma gondii	hypothetical protein	0.0111	0.0344	0.2087
Loa Loa (eye worm)	hypothetical protein	0.047	0.199	0.1918
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.1053	0.4661	0.4613
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0218	0.0834	0.1523
Brugia malayi	hypothetical protein	0.015	0.0523	0.0523
Brugia malayi	isocitrate dehydrogenase	0.0084	0.0222	0.0222
Brugia malayi	Smad1	0.0151	0.0529	0.0529
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0218	0.0834	0.0751
Onchocerca volvulus	Mothers against decapentaplegic homolog	0.0068	0.0146	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0218	0.0834	0.1523
Brugia malayi	MH1 domain containing protein	0.0084	0.022	0.022
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0146	0.0057

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.2213 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.7157 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)	31.6228 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
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: CHEMBL1560841

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 1423028