TDR Targets

Basic information

Technical information

TDR Targets ID: 1274080
Name: 1-[2-(diethylsulfamoyl)-4-methylphenyl]-3-pyr idin-3-ylthiourea
MW: 378.512 | Formula: C17H22N4O2S2
H donors: 1 H acceptors: 3 LogP: 2.7 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCN(S(=O)(=O)c1cc(C)ccc1N=C(Nc1cccnc1)S)CC
InChi: 1S/C17H22N4O2S2/c1-4-21(5-2)25(22,23)16-11-13(3)8-9-15(16)20-17(24)19-14-7-6-10-18-12-14/h6-12H,4-5H2,1-3H3,(H2,19,20,24)
InChiKey: MRIRJFPMNNSBLD-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-[2-(diethylsulfamoyl)-4-methyl-phenyl]-3-(3-pyridyl)thiourea
1-[2-(diethylsulfamoyl)-4-methylphenyl]-3-(3-pyridyl)thiourea
1-[2-(diethylsulfamoyl)-4-methyl-phenyl]-3-pyridin-3-yl-thiourea
SMR000372501
T0520-0095
MLS000774734
ZINC03281805

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	survival of motor neuron 2, centromeric	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Homo sapiens	multiple endocrine neoplasia I		No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_133913	All targets in OG5_133913
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	Menin, putative	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
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
Echinococcus granulosus	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus multilocularis	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Echinococcus granulosus	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1434	0.2482
Onchocerca volvulus		0.0035	0.0311	0.5624
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0036	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0036	0.5
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.0267	0.5
Schistosoma mansoni	hypothetical protein	0.0014	0.0095	0.0164
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0036	0.5
Schistosoma mansoni	cpg binding protein	0.0037	0.0331	0.0573
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0036	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0036	0.5
Schistosoma mansoni	hypothetical protein	0.0058	0.0552	0.0956
Echinococcus multilocularis	cpg binding protein	0.0037	0.0331	0.0331
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0064	0.011
Brugia malayi	hypothetical protein	0.003	0.0267	0.0462
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0065	0.0113
Brugia malayi	MH1 domain containing protein	0.0005	0.0011	0.0018
Echinococcus multilocularis	dnaJ subfamily B	0.0494	0.5022	0.5022
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.0006	0.001
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0065	0.0065
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0036	0.5
Echinococcus granulosus	Smad4	0.001	0.0056	0.0096
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0036	0.5
Brugia malayi	MH2 domain containing protein	0.001	0.0056	0.0096
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0014	0.0095	0.0095
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0568	0.5778	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0036	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.071	0.1228
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0056	0.0056
Brugia malayi	Smad1	0.001	0.0056	0.0096
Leishmania major	hypothetical protein, conserved	0.003	0.0267	0.5
Schistosoma mansoni	smad1 5 8 and	0.001	0.0056	0.0096
Loa Loa (eye worm)	nuclear factor I	0.0005	0.0011	0.0018
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0043	0.0075
Schistosoma mansoni	smad1 5 8 and	0.001	0.0056	0.0096
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0568	0.5778	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0043	0.0075
Echinococcus multilocularis	Smad4	0.001	0.0056	0.0056
Brugia malayi	MH1 domain containing protein	0.0005	0.0011	0.0018
Echinococcus multilocularis	smad	0.001	0.0056	0.0056
Brugia malayi	MH1 domain containing protein	0.001	0.0056	0.0096
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0056	0.0096
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	0.2884	0.2884
Schistosoma mansoni	smad1 5 8 and	0.001	0.0056	0.0096
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0036	0.5
Brugia malayi	MH2 domain containing protein	0.001	0.0056	0.0096
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0568	0.5778	0.5778
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0036	0.5
Schistosoma mansoni	cpg binding protein	0.0037	0.0331	0.0573
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0056	0.0096
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1434	0.2482
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0056	0.0056
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0311	0.0538
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0036	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0043	0.0043
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0267	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0267	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0267	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0267	0.0462
Brugia malayi	MH1 domain containing protein	0.001	0.0056	0.0096
Loa Loa (eye worm)	Smad1	0.001	0.0056	0.0096
Brugia malayi	hypothetical protein	0.002	0.0157	0.0271
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.0552	0.0956
Loa Loa (eye worm)	hypothetical protein	0.0286	0.2884	0.4992
Schistosoma mansoni	Smad4	0.001	0.0056	0.0096
Brugia malayi	map kinase activated protein kinase protein 2	0.0568	0.5778	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0036	0.5
Schistosoma mansoni	hypothetical protein	0.0494	0.5022	0.8691
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0036	0.5
Echinococcus granulosus	smad	0.001	0.0056	0.0096
Echinococcus granulosus	survival motor neuron protein 1	0.0286	0.2884	0.4992
Brugia malayi	MH2 domain containing protein	0.0144	0.1434	0.2482
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0056	0.0096
Echinococcus granulosus	cpg binding protein	0.0037	0.0331	0.0573
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.0629	1
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0009	0.0043	0.0043
Brugia malayi	hypothetical protein	0.0286	0.2884	0.4992
Echinococcus granulosus	dnaJ subfamily B	0.0494	0.5022	0.8691
Schistosoma mansoni	smad	0.001	0.0056	0.0096
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0036	0.5
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0056	0.0096
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0267	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0267	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0036	0.5
Trichomonas vaginalis	helicase, putative	0.0008	0.0036	0.5
Onchocerca volvulus		0.0058	0.0552	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0065	0.0113
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0011	0.0018
Schistosoma mansoni	survival motor neuron protein	0.0058	0.0552	0.0956
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0056	0.0096
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0036	0.5
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0014	0.0095	0.0164
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0311	0.0538
Schistosoma mansoni	serine/threonine protein kinase	0.0568	0.5778	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0036	0.5
Schistosoma mansoni	cpg binding protein	0.0035	0.0311	0.0538
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0009	0.0043	0.0075

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	11.2202 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)	11.2202 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.3489 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	ChEMBL.	No reference
Potency (binding)	= 22.3872 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)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	= 28.1838 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 (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 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 Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 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)	79.4328 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: CHEMBL1383857

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 1274080