TDR Targets

Basic information

Technical information

TDR Targets ID: 1497630
Name: 3-butyl-6-morpholin-4-ylsulfonyl-1H-benzimida zole-2-thione
MW: 355.476 | Formula: C15H21N3O3S2
H donors: 0 H acceptors: 3 LogP: 1.88 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCCCn1c(S)nc2c1ccc(c2)S(=O)(=O)N1CCOCC1
InChi: 1S/C15H21N3O3S2/c1-2-3-6-18-14-5-4-12(11-13(14)16-15(18)22)23(19,20)17-7-9-21-10-8-17/h4-5,11H,2-3,6-10H2,1H3,(H,16,22)
InChiKey: FHJRDJZSJOSXOV-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-butyl-6-morpholinosulfonyl-1H-benzimidazole-2-thione
T0517-5512
ZINC03317492

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear factor, erythroid 2-like 2	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
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0108	0.2465	0.2465
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0617	0.0778
Brugia malayi	hypothetical protein	0.0043	0.0341	0.0341
Schistosoma mansoni	hypothetical protein	0.0043	0.0341	0.0431
Schistosoma mansoni	hypothetical protein	0.0275	0.7924	1
Brugia malayi	PAS domain containing protein	0.0099	0.2159	0.2159
Loa Loa (eye worm)	hypothetical protein	0.0332	0.9795	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0617	0.0617
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0341	0.0431
Entamoeba histolytica	hypothetical protein	0.0043	0.0341	0.5
Echinococcus granulosus	jumonji domain containing protein	0.0046	0.0424	0.0424
Schistosoma mansoni	single-minded	0.0099	0.2159	0.2725
Schistosoma mansoni	aryl hydrocarbon receptor	0.0099	0.2159	0.2725
Echinococcus granulosus	single minded 2	0.0073	0.1316	0.1316
Echinococcus granulosus	lysine specific demethylase 5A	0.004	0.0228	0.0228
Schistosoma mansoni	jumonji domain containing protein	0.0086	0.1736	0.2191
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.0617	0.0617
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0617	0.0617
Echinococcus multilocularis	jun protein	0.0338	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0617	0.0778
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0338	1	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0774	0.079
Plasmodium falciparum	phd finger protein, putative	0.0033	0	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0033	0	0.5
Giardia lamblia	PHD finger protein 15	0.0033	0	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0338	1	1
Brugia malayi	hypothetical protein	0.0332	0.9795	0.9795
Echinococcus granulosus	jun protein	0.0338	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.004	0.0228	0.0288
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0306	0.8952	0.914
Echinococcus multilocularis	jumonji domain containing protein	0.0046	0.0424	0.0424
Mycobacterium ulcerans	putative regulatory protein	0.0073	0.1316	0.5
Echinococcus multilocularis	lysine specific demethylase 5A	0.004	0.0228	0.0228
Echinococcus multilocularis	geminin	0.0192	0.5214	0.5214
Toxoplasma gondii	PHD-finger domain-containing protein	0.0033	0	0.5
Brugia malayi	hypoxia-induced factor 1	0.0306	0.8952	0.8952
Echinococcus granulosus	geminin	0.0192	0.5214	0.5214
Brugia malayi	hypothetical protein	0.0265	0.762	0.762
Entamoeba histolytica	hypothetical protein	0.0043	0.0341	0.5
Brugia malayi	jmjC domain containing protein	0.004	0.0228	0.0228
Brugia malayi	bHLH-PAS transcription factor	0.0073	0.1316	0.1316
Schistosoma mansoni	hypothetical protein	0.0192	0.5214	0.6581
Loa Loa (eye worm)	hypothetical protein	0.0329	0.9696	0.9899
Echinococcus multilocularis	transfer RNA-Lys	0.0073	0.1316	0.1316
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.0617	0.0629
Entamoeba histolytica	hypothetical protein	0.0043	0.0341	0.5
Schistosoma mansoni	hypothetical protein	0.0192	0.5214	0.6581
Toxoplasma gondii	PHD-finger domain-containing protein	0.0033	0	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0617	0.0617
Entamoeba histolytica	hypothetical protein	0.0043	0.0341	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.004	0.0228	0.0288
Onchocerca volvulus		0.0265	0.762	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0617	0.0617
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0341	0.0341
Loa Loa (eye worm)	jmjC domain-containing protein	0.0068	0.1154	0.1178
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0617	0.0778
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0108	0.2465	0.2465
Loa Loa (eye worm)	jmjC domain-containing protein	0.004	0.0228	0.0233
Brugia malayi	jmjC domain containing protein	0.0108	0.2465	0.2465
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0341	0.0341
Schistosoma mansoni	jun-related protein	0.0275	0.7924	1
Onchocerca volvulus		0.0073	0.1316	0.1727

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	14.581 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)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1713095

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 1497630