TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 435.496 | Formula: C23H21N3O4S
H donors: 2 H acceptors: 4 LogP: 4.41 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O/N=C(/c1ccc(cc1)CC1SC(=O)NC1=O)\CCc1nc(oc1C)c1ccccc1
InChi: 1S/C23H21N3O4S/c1-14-18(24-22(30-14)17-5-3-2-4-6-17)11-12-19(26-29)16-9-7-15(8-10-16)13-20-21(27)25-23(28)31-20/h2-10,20,29H,11-13H2,1H3,(H,25,27,28)/b26-19+
InChiKey: KAVJVIDWPOYZEG-LGUFXXKBSA-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

No synonyms found for this compound

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
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0039	0.0616	0.0902
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0021	0.0066	0.0066
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0039	0.0616	0.0902
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0039	0.0616	0.0902
Brugia malayi	metabotropic glutamate receptor type 2	0.0019	0.002	0.003
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0033	0.043	0.043
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0212	0.5
Schistosoma mansoni	survival motor neuron protein	0.0051	0.0956	0.2323
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0039	0.0616	0.1498
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.0956	0.1399
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0039	0.0616	0.0616
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0039	0.0616	0.0616
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.1405	0.2056
Onchocerca volvulus	Protein ultraspiracle homolog	0.0039	0.0616	0.6201
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0039	0.0616	0.0902
Brugia malayi	nuclear receptor RXR	0.0021	0.0066	0.0097
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0036	0.051	0.0747
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0039	0.0616	0.0616
Brugia malayi	steroid hormone receptor	0.0039	0.0616	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0066	0.0097
Schistosoma mansoni	nuclear hormone receptor	0.0039	0.0616	0.1498
Brugia malayi	nuclear hormone receptor	0.0039	0.0616	0.0902
Brugia malayi	Nuclear hormone receptor-like 1	0.0039	0.0616	0.0902
Echinococcus granulosus	survival motor neuron protein 1	0.0249	0.6833	0.6833
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0039	0.0616	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0994	0.1455
Schistosoma mansoni	hypothetical protein	0.0051	0.0956	0.2323
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0066	0.0097
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0039	0.0616	0.0616
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0039	0.0616	0.0616
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0049	0.0891	0.0891
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0144	0.3729	0.3729
Brugia malayi	hypothetical protein	0.0249	0.6833	1
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0039	0.062	0.0908
Loa Loa (eye worm)	glutamate receptor	0.0039	0.062	0.0908
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0616	0.0902
Brugia malayi	hypothetical protein	0.0026	0.0212	0.031
Onchocerca volvulus		0.0039	0.0616	0.6201
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0039	0.0616	0.1498
Brugia malayi	acetyltransferase, GNAT family protein	0.0144	0.3729	0.5457
Echinococcus multilocularis	ecdysone induced protein 78C	0.0039	0.0616	0.0616
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0039	0.0616	0.0902
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0039	0.0616	0.1498
Schistosoma mansoni	thyroid hormone receptor	0.0039	0.0616	0.1498
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0212	0.031
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1405	0.3416
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0039	0.0616	0.6201
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.1405	0.2056
Schistosoma mansoni	cellular tumor antigen P53	0.0052	0.0994	0.2416
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1405	0.3416
Echinococcus multilocularis	tumor protein p63	0.0355	1	1
Schistosoma mansoni	metabotropic glutamate receptor	0.0019	0.002	0.0049
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.1405	0.2056
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0039	0.0616	0.0902
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0144	0.3729	0.9064
Loa Loa (eye worm)	acetyltransferase	0.0144	0.3729	0.5457
Leishmania major	hypothetical protein, conserved	0.0026	0.0212	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0039	0.0616	0.0616
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0066	0.0097
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0039	0.0616	0.0902
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.0708	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0039	0.0616	0.0616
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0616	0.0902
Brugia malayi	Nuclear hormone receptor-like 1	0.0021	0.0066	0.0097
Brugia malayi	ecdysteroid receptor	0.0039	0.0616	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0616	0.0902
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0039	0.0616	0.0902
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0039	0.0616	0.1498
Schistosoma mansoni	thyroid hormone receptor	0.0039	0.0616	0.1498
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0039	0.0616	0.0616
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.0708	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0039	0.0616	0.0616
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0891	0.1304
Schistosoma mansoni	RAR-like nuclear receptor	0.0039	0.0616	0.1498
Brugia malayi	RNA binding protein	0.0066	0.1405	0.2056
Onchocerca volvulus		0.0052	0.0994	1
Brugia malayi	TAR-binding protein	0.0066	0.1405	0.2056
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0039	0.0616	0.0902
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0021	0.0066	0.0066
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0039	0.0616	0.0902
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0049	0.0891	0.0891
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0039	0.0616	0.0616
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0021	0.0066	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0616	0.0902
Echinococcus granulosus	tar DNA binding protein	0.0066	0.1405	0.1405
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0212	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1405	0.3416
Brugia malayi	Steroid receptor seven-up type 2	0.0039	0.0616	0.0902
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0039	0.0616	0.1498
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1405	0.3416
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0039	0.0616	0.0902
Echinococcus granulosus	FTZ F1 alpha	0.0039	0.0616	0.0616
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0021	0.0066	0.016
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0616	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0616	0.0902
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0039	0.0616	0.0616
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0039	0.0616	0.0902
Brugia malayi	follicle stimulating hormone receptor	0.0226	0.6146	0.8994
Onchocerca volvulus		0.0051	0.0956	0.9615
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0066	0.0097
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0039	0.0616	0.0902
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.0708	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0039	0.0616	0.0902
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.0708	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0616	0.0902
Loa Loa (eye worm)	RNA binding protein	0.0066	0.1405	0.2056
Echinococcus granulosus	histone acetyltransferase KAT2B	0.014	0.3609	0.3609
Schistosoma mansoni	coup transcription factor	0.0039	0.0616	0.1498
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0039	0.0616	0.0902
Plasmodium falciparum	histone acetyltransferase GCN5	0.0039	0.0603	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.0708	0.0708
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0039	0.0616	0.0616
Mycobacterium ulcerans	D-amino acid oxidase Aao	0.0157	0.4114	0.5
Giardia lamblia	Histone acetyltransferase GCN5	0.0039	0.0603	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0039	0.0616	0.0902
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0039	0.0616	0.0902
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0039	0.0616	0.0902
Brugia malayi	Nuclear hormone receptor-like 1	0.0021	0.0066	0.0097
Entamoeba histolytica	acetyltransferase, GNAT family	0.0039	0.0603	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0039	0.0616	0.1498
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0039	0.0616	0.1498
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0039	0.0616	0.1498
Echinococcus multilocularis	FTZ F1 alpha	0.0039	0.0616	0.0616
Brugia malayi	hypothetical protein	0.0021	0.0066	0.0097
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0039	0.0616	0.0616
Echinococcus granulosus	ecdysone induced protein 78C	0.0039	0.0616	0.0616
Loa Loa (eye worm)	hypothetical protein	0.0157	0.4114	0.602
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0616	0.0902
Brugia malayi	nuclear receptor NHR-88	0.0039	0.0616	0.0902
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0226	0.6146	0.8994
Schistosoma mansoni	d-amino acid oxidase	0.0157	0.4114	1
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.0708	0.5
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0045	0.0781	0.1898
Mycobacterium tuberculosis	Probable D-amino acid oxidase Aao	0.0144	0.3725	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0039	0.0616	0.0902
Brugia malayi	photoreceptor-specific nuclear receptor	0.0039	0.0616	0.0902
Brugia malayi	hypothetical protein	0.0021	0.0066	0.0097
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0212	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0039	0.0616	0.0902
Echinococcus multilocularis	survival motor neuron protein 1	0.0249	0.6833	0.6833
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1405	0.3416
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0066	0.0097
Onchocerca volvulus	Bile acid receptor homolog	0.0039	0.0616	0.6201
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.1405	0.1405
Loa Loa (eye worm)	hypothetical protein	0.0249	0.6833	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0021	0.0066	0.016
Mycobacterium leprae	PROBABLE D-AMINO ACID OXIDASE AAO	0.0157	0.4114	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0039	0.0616	0.0616
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0033	0.043	0.043
Schistosoma mansoni	metabotropic glutamate receptor	0.0033	0.043	0.1046

Activities

Activity type	Activity value	Assay description	Source	Reference
Normalization (functional)	= 0 %	In vivo euglycemic activity (administered by oral gavage) in C57/6J-ob/ob mice by normalization of blood glucose levels at a dose of 0.5 mg/kg.	ChEMBL.	1588563
Normalization (functional)	= 0 %	In vivo euglycemic activity (administered by oral gavage) in C57/6J-ob/ob mice by normalization of blood glucose levels at a dose of 0.5 mg/kg.	ChEMBL.	1588563
Normalization (functional)	= 99 %	In vivo euglycemic activity (administered by oral gavage) in C57/6J-ob/ob mice by normalization of blood glucose levels at a dose of 1 mg/kg.	ChEMBL.	1588563
Normalization (functional)	= 99 %	In vivo euglycemic activity (administered by oral gavage) in C57/6J-ob/ob mice by normalization of blood glucose levels at a dose of 1 mg/kg.	ChEMBL.	1588563
Normalization (functional)	= 100 %	In vivo euglycemic activity (administered by oral gavage) in C57/6J-ob/ob mice measured by normalization of blood glucose levels at a dose of 5 mg/kg.	ChEMBL.	1588563
Normalization (functional)	= 100 %	In vivo euglycemic activity (administered by oral gavage) in C57/6J-ob/ob mice measured by normalization of blood glucose levels at a dose of 5 mg/kg.	ChEMBL.	1588563

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: CHEMBL54765

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 80681