TDR Targets

Basic information

Technical information

TDR Targets ID: 1285662
Name: STOCK5S-94940
MW: 450.467 | Formula: C22H18N4O5S
H donors: 2 H acceptors: 6 LogP: 2.49 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccnc(n1)NS(=O)(=O)c1ccc(cc1)NC(=O)c1cc(=O)c2c(o1)ccc(c2)C
InChi: 1S/C22H18N4O5S/c1-13-3-8-19-17(11-13)18(27)12-20(31-19)21(28)25-15-4-6-16(7-5-15)32(29,30)26-22-23-10-9-14(2)24-22/h3-12H,1-2H3,(H,25,28)(H,23,24,26)
InChiKey: IMBGSMJWWZMPJW-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

D103-1056
NCGC00115951-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
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
Schistosoma japonicum	expressed protein	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 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
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	hypothetical protein	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

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	family S12 unassigned peptidase (S12 family)	0.008	0.1112	0.154
Trypanosoma cruzi	hypothetical protein, conserved	0.008	0.1112	0.3297
Entamoeba histolytica	phosphoglycerate kinase, putative	0.0189	0.3373	1
Giardia lamblia	Phosphoglycerate kinase	0.0189	0.3373	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0164	0.2854	0.4258
Entamoeba histolytica	hypothetical protein	0.0043	0.036	0.1068
Leishmania major	phosphoglycerate kinase C, glycosomal	0.0189	0.3373	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.008	0.1112	0.154
Echinococcus multilocularis	phosphoglycerate kinase 1	0.0189	0.3373	0.5067
Schistosoma mansoni	phosphoglycerate kinase	0.0189	0.3373	0.5067
Mycobacterium ulcerans	phosphoglycerate kinase	0.0189	0.3373	1
Wolbachia endosymbiont of Brugia malayi	phosphoglycerate kinase	0.0189	0.3373	0.5
Trypanosoma cruzi	3-phosphoglycerate kinase, glycosomal	0.0069	0.0898	0.2663
Trypanosoma brucei	phosphoglycerate kinase	0.0189	0.3373	1
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0342	0.6535	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.008	0.1112	0.3297
Toxoplasma gondii	phosphoglycerate kinase PGKII	0.0189	0.3373	1
Loa Loa (eye worm)	beta-lactamase	0.008	0.1112	0.154
Echinococcus multilocularis	beta LACTamase domain containing family member	0.008	0.1112	0.154
Brugia malayi	hypothetical protein	0.0043	0.036	0.0723
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0189	0.3373	1
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0069	0.0898	0.2663
Onchocerca volvulus		0.008	0.1112	0.5
Loa Loa (eye worm)	hypothetical protein	0.008	0.1112	0.154
Entamoeba histolytica	hypothetical protein	0.0043	0.036	0.1068
Trypanosoma brucei	phosphoglycerate kinase	0.0189	0.3373	1
Treponema pallidum	phosphoglycerate kinase	0.0189	0.3373	0.5
Toxoplasma gondii	phosphoglycerate kinase PGKI	0.0189	0.3373	1
Loa Loa (eye worm)	hypothetical protein	0.008	0.1112	0.154
Trypanosoma brucei	phosphoglycerate kinase, putative	0.0069	0.0898	0.238
Echinococcus granulosus	beta LACTamase domain containing family member	0.008	0.1112	0.154
Loa Loa (eye worm)	hypothetical protein	0.008	0.1112	0.154
Echinococcus granulosus	phosphoglycerate kinase 1	0.0189	0.3373	0.5067
Echinococcus multilocularis	snurportin 1	0.0342	0.6535	1
Brugia malayi	Phosphoglycerate kinase	0.0069	0.0898	0.238
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0069	0.0898	0.2663
Brugia malayi	beta-lactamase	0.008	0.1112	0.3039
Trichomonas vaginalis	esterase, putative	0.008	0.1112	0.3297
Schistosoma mansoni	phosphoglycerate kinase	0.0189	0.3373	0.5067
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.2854	0.4258
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0152	0.2602	0.3865
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0189	0.3373	1
Trichomonas vaginalis	phosphoglycerate kinase, putative	0.0189	0.3373	1
Plasmodium vivax	phosphoglycerate kinase, putative	0.0189	0.3373	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.036	0.0366
Loa Loa (eye worm)	hypothetical protein	0.0189	0.3373	0.5067
Entamoeba histolytica	hypothetical protein	0.0043	0.036	0.1068
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.008	0.1112	0.154
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.036	0.0366
Onchocerca volvulus		0.008	0.1112	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.008	0.1112	0.3297
Chlamydia trachomatis	phosphoglycerate kinase	0.0189	0.3373	0.5
Loa Loa (eye worm)	hypothetical protein	0.008	0.1112	0.154
Trichomonas vaginalis	phosphoglycerate kinase, putative	0.0189	0.3373	1
Brugia malayi	Phosphoglycerate kinase	0.0189	0.3373	1
Trypanosoma brucei	hypothetical protein, conserved	0.008	0.1112	0.3039
Trypanosoma brucei	phosphoglycerate kinase	0.0069	0.0898	0.238
Brugia malayi	beta-lactamase family protein	0.008	0.1112	0.3039
Plasmodium vivax	hypothetical protein, conserved	0.008	0.1112	0.3039
Trichomonas vaginalis	penicillin-binding protein, putative	0.008	0.1112	0.3297
Brugia malayi	beta-lactamase family protein	0.008	0.1112	0.3039
Leishmania major	PAS-domain containing phosphoglycerate kinase, putative	0.0069	0.0898	0.2663
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0069	0.0898	0.2663
Schistosoma mansoni	hypothetical protein	0.0043	0.036	0.0366
Leishmania major	phosphoglycerate kinase B, cytosolic	0.0189	0.3373	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.008	0.1112	0.3039
Trichomonas vaginalis	D-aminoacylase, putative	0.008	0.1112	0.3297
Schistosoma mansoni	hypothetical protein	0.0152	0.2602	0.3865
Trichomonas vaginalis	D-aminoacylase, putative	0.008	0.1112	0.3297
Schistosoma mansoni	hypothetical protein	0.0342	0.6535	1
Plasmodium falciparum	phosphoglycerate kinase	0.0189	0.3373	1
Entamoeba histolytica	hypothetical protein	0.0043	0.036	0.1068
Onchocerca volvulus		0.008	0.1112	0.5
Loa Loa (eye worm)	hypothetical protein	0.008	0.1112	0.154
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0152	0.2602	0.3865
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.036	0.0366
Echinococcus granulosus	snurportin 1	0.0342	0.6535	1
Brugia malayi	RNA, U transporter 1	0.0091	0.1347	0.3761
Trichomonas vaginalis	D-aminoacylase, putative	0.008	0.1112	0.3297
Mycobacterium tuberculosis	Probable phosphoglycerate kinase Pgk	0.0189	0.3373	0.2544
Leishmania major	hypothetical protein, conserved	0.008	0.1112	0.3297
Loa Loa (eye worm)	hypothetical protein	0.008	0.1112	0.154
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.2854	0.4258
Mycobacterium leprae	Probable phosphoglycerate kinase Pgk	0.0189	0.3373	1
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0069	0.0898	0.2663
Toxoplasma gondii	ABC1 family protein	0.008	0.1112	0.3039

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.0891 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 (functional)	12.9953 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	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: CHEMBL1396703

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1285662