TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 360.341 | Formula: C16H12N2O6S
H donors: 1 H acceptors: 5 LogP: 1.35 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C1c2cc(ccc2C(=O)N1OS(=O)(=O)C)NC(=O)c1ccccc1
InChi: 1S/C16H12N2O6S/c1-25(22,23)24-18-15(20)12-8-7-11(9-13(12)16(18)21)17-14(19)10-5-3-2-4-6-10/h2-9H,1H3,(H,17,19)
InChiKey: YOLLJWKBBBMLLB-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

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
Schistosoma mansoni	plexin	0.0254	0.1369	0.3643
Schistosoma mansoni	hypothetical protein	0.0106	0.001	0.0026
Schistosoma mansoni	plexin	0.0148	0.0393	0.1047
Loa Loa (eye worm)	sema domain-containing protein	0.0106	0.001	0.0026
Schistosoma mansoni	hypothetical protein	0.0148	0.0393	0.1047
Loa Loa (eye worm)	hypothetical protein	0.0106	0.001	0.0026
Echinococcus granulosus	epidermal growth factor receptor	0.0193	0.0801	0.0801
Echinococcus multilocularis	insulin receptor	0.0124	0.0169	0.0425
Echinococcus multilocularis	dihydrofolate reductase	0.0515	0.3757	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0515	0.3757	0.5
Schistosoma mansoni	tyrosine kinase	0.0124	0.0169	0.045
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0197	0.084	0.5
Echinococcus granulosus	dihydrofolate reductase	0.0515	0.3757	0.3757
Loa Loa (eye worm)	hypothetical protein	0.0106	0.001	0.0026
Schistosoma mansoni	semaphorin 5-related	0.0106	0.001	0.0026
Echinococcus granulosus	semaphorin 5B	0.0106	0.001	0.001
Echinococcus multilocularis	plexin a4	0.0301	0.1796	0.4767
Schistosoma mansoni	tyrosine kinase	0.0168	0.0577	0.1536
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0197	0.084	0.5
Echinococcus granulosus	semaphorin 1A	0.0106	0.001	0.001
Schistosoma mansoni	tyrosine kinase	0.0193	0.0801	0.2131
Schistosoma mansoni	tyrosine kinase	0.0168	0.0577	0.1536
Brugia malayi	Protein kinase domain containing protein	0.0124	0.0169	0.0425
Echinococcus granulosus	neuroglian	0.0107	0.0019	0.0019
Schistosoma mansoni	tyrosine kinase	0.0193	0.0801	0.2131
Loa Loa (eye worm)	plexin A	0.0301	0.1796	0.478
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0108	0.0286
Brugia malayi	dihydrofolate reductase family protein	0.0515	0.3757	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0422	0.2909	0.7737
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0197	0.084	0.5
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0515	0.3757	0.5
Echinococcus granulosus	plexin a4	0.0301	0.1796	0.1796
Onchocerca volvulus		0.0254	0.1369	0.6657
Echinococcus multilocularis	roundabout 2	0.0117	0.0108	0.0261
Onchocerca volvulus		0.0293	0.172	0.8377
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0108	0.0286
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0124	0.0169	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0106	0.001	0.0026
Schistosoma mansoni	dihydrofolate reductase	0.0515	0.3757	1
Echinococcus granulosus	insulin receptor	0.0124	0.0169	0.0169
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0515	0.3757	0.5
Echinococcus granulosus	twitchin	0.0107	0.0019	0.0019
Schistosoma mansoni	tyrosine kinase	0.0339	0.2144	0.5705
Echinococcus granulosus	epidermal growth factor receptor	0.0339	0.2144	0.2144
Loa Loa (eye worm)	sema domain-containing protein	0.0106	0.001	0.0026
Loa Loa (eye worm)	TK/INSR protein kinase	0.0124	0.0169	0.045
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0197	0.084	0.5
Brugia malayi	Furin-like cysteine rich region family protein	0.0339	0.2144	0.5694
Brugia malayi	Plexin repeat family protein	0.0254	0.1369	0.3626
Loa Loa (eye worm)	hypothetical protein	0.0254	0.1369	0.3643
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0422	0.2909	0.7743
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0197	0.084	0.5
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0393	0.1047
Loa Loa (eye worm)	dihydrofolate reductase	0.0515	0.3757	1
Onchocerca volvulus	Tyrosine kinase homolog	0.0329	0.2051	1
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0193	0.0801	0.0801
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0124	0.0169	0.0425
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0197	0.084	0.5
Schistosoma mansoni	hypothetical protein	0.0106	0.001	0.0026
Schistosoma mansoni	nephrin	0.0107	0.0019	0.0049
Schistosoma mansoni	tyrosine kinase	0.0124	0.0169	0.045
Echinococcus multilocularis	epidermal growth factor receptor	0.0339	0.2144	0.5694
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0339	0.2144	0.5705
Schistosoma mansoni	tyrosine kinase	0.0168	0.0577	0.1536
Brugia malayi	plexin A	0.0301	0.1796	0.4767
Chlamydia trachomatis	dihydrofolate reductase	0.0515	0.3757	0.5
Brugia malayi	Dihydrofolate reductase	0.0515	0.3757	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.001	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0106	0.001	0.0026
Echinococcus granulosus	roundabout 2	0.0117	0.0108	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0106	0.001	0.0026
Echinococcus multilocularis	neuroglian	0.0107	0.0019	0.0024
Echinococcus multilocularis	epidermal growth factor receptor	0.0193	0.0801	0.2111

Activities

Activity type	Activity value	Assay description	Source	Reference
k obs / 1 (binding)	= 3600 M-1	In vitro inhibition of Serine protease chymotrypsin	ChEMBL.	10636236
k obs / 1 (binding)	= 25000 M-1	Inhibition of human leukocyte elastase	ChEMBL.	10636236
k obs / 1 (binding)	= 25000 M-1	Inhibition of human leukocyte elastase	ChEMBL.	10636236
Ratio (binding)	= 6.9	Ratio of kobs/[l] for human leukocyte elastase and kobs/[l] for chymotrypsin	ChEMBL.	10636236

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: CHEMBL320619

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 169224