TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 379.451 | Formula: C17H17NO5S2
H donors: 1 H acceptors: 3 LogP: 2.76 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CNC(=O)Oc1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)CC1SC1
InChi: 1S/C17H17NO5S2/c1-18-17(19)23-14-4-2-12(3-5-14)22-13-6-8-16(9-7-13)25(20,21)11-15-10-24-15/h2-9,15H,10-11H2,1H3,(H,18,19)
InChiKey: LYYLWOIDTXRRLW-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	matrix metallopeptidase 14 (membrane-inserted)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Matrixin family protein	Get druggable targets OG5_129064	All targets in OG5_129064
Schistosoma japonicum	ko:K07996 matrix metalloproteinase-16 (membrane-inserted), putative	Get druggable targets OG5_129064	All targets in OG5_129064
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	Get druggable targets OG5_129064	All targets in OG5_129064
Schistosoma japonicum	IPR002477,Peptidoglycan-binding domain 1;IPR009070,Peptidoglycan binding-like,domain-containing	Get druggable targets OG5_129064	All targets in OG5_129064
Onchocerca volvulus	Matrilysin homolog	Get druggable targets OG5_129064	All targets in OG5_129064
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	Get druggable targets OG5_129064	All targets in OG5_129064
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	Get druggable targets OG5_129064	All targets in OG5_129064
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129064	All targets in OG5_129064
Loa Loa (eye worm)	matrixin family protein	Get druggable targets OG5_129064	All targets in OG5_129064

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 granulosus	geminin	0.019	0.5785	0.5785
Brugia malayi	Hemopexin family protein	0.009	0.244	0.3237
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0018	0.0049	0.0084
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.01	0.2788	0.482
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0125	0.3615	1
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0125	0.3615	0.3615
Treponema pallidum	ATP-dependent RNA helicase	0.0125	0.3615	0.5
Brugia malayi	Matrixin family protein	0.0063	0.1562	0.2047
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.0802	0.0802
Brugia malayi	hypothetical protein	0.004	0.0802	0.1019
Loa Loa (eye worm)	hypothetical protein	0.0125	0.3615	0.486
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0125	0.3615	0.3615
Mycobacterium leprae	PROBABLE HYDROLASE	0.0077	0.202	0.5
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0125	0.3615	0.5
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0018	0.0049	0.0049
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0125	0.3615	0.3615
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0077	0.202	0.5528
Schistosoma mansoni	hypothetical protein	0.019	0.5785	1
Plasmodium vivax	RNA helicase-1, putative	0.0125	0.3615	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.1562	0.2099
Loa Loa (eye worm)	matrixin family protein	0.014	0.4123	0.5542
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.0802	0.0802
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0125	0.3615	0.6248
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.015	0.4457	0.7704
Loa Loa (eye worm)	matrix metalloproteinase	0.0063	0.1562	0.2099
Echinococcus multilocularis	geminin	0.019	0.5785	0.5785
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0317	1	1
Brugia malayi	Matrixin family protein	0.0063	0.1562	0.2047
Brugia malayi	Matrixin family protein	0.024	0.7439	1
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0125	0.3615	0.6248
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0125	0.3615	0.5
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0248	0.7707	0.7707
Onchocerca volvulus	Matrilysin homolog	0.0227	0.7018	1
Brugia malayi	Matrixin family protein	0.0063	0.1562	0.2047
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0077	0.202	0.2668
Onchocerca volvulus		0.009	0.244	0.1611
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0125	0.3615	1
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0125	0.3615	1
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0125	0.3615	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0018	0.0049	0.0049
Schistosoma mansoni	hypothetical protein	0.004	0.0802	0.1386
Schistosoma mansoni	hypothetical protein	0.019	0.5785	1
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0125	0.3615	0.3615
Brugia malayi	Matrixin family protein	0.0063	0.1562	0.2047
Brugia malayi	eukaryotic initiation factor 4A	0.0125	0.3615	0.4826
Loa Loa (eye worm)	hypothetical protein	0.0077	0.202	0.2715
Echinococcus multilocularis	isocitrate dehydrogenase	0.0018	0.0049	0.0049
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0018	0.0049	0.0065
Mycobacterium ulcerans	hydrolase	0.0077	0.202	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.0802	0.1386
Loa Loa (eye worm)	hypothetical protein	0.015	0.4457	0.5992
Leishmania major	eukaryotic initiation factor 4a, putative	0.0125	0.3615	1
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0125	0.3615	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.1562	0.2099
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0125	0.3615	0.5
Schistosoma mansoni	hypothetical protein	0.009	0.244	0.4218
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0125	0.3615	1
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0248	0.7707	0.7707
Leishmania major	eukaryotic initiation factor 4a, putative	0.0125	0.3615	1
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0125	0.3615	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0049	0.0049
Onchocerca volvulus	Matrix metalloproteinase homolog	0.014	0.4123	0.4694
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0049	0.0049
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0049	0.0049
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0125	0.3615	1
Loa Loa (eye worm)	matrixin family protein	0.024	0.7439	1
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0125	0.3615	0.3763

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 6 %	Inhibition of human recombinant MMP-7 at 50 uM by fluorescence spectrophotometric analysis relative to control	ChEMBL.	24028490
Inhibition (binding)	= 8 %	Inhibition of human recombinant MMP-1 catalytic domain at 50 uM by fluorescence spectrophotometric analysis relative to control	ChEMBL.	24028490
Inhibition (binding)	= 30 %	Inhibition of human recombinant MMP-3 catalytic domain at 50 uM by fluorescence spectrophotometric analysis relative to control	ChEMBL.	24028490
Ki (binding)		Inhibition of human recombinant MMP-8 catalytic domain using McaKPLGL9(Dpa)AR-NH2 as substrate by fluorescence spectrophotometric analysis	ChEMBL.	24028490
Ki (binding)	= 0.39 uM	Inhibition of human recombinant MMP-2 using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis	ChEMBL.	24028490
Ki (binding)	= 10 uM	Inhibition of human recombinant MMP-9 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis	ChEMBL.	24028490
Ki (binding)	= 12 uM	Inhibition of human recombinant MMP-14 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis	ChEMBL.	24028490

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: CHEMBL2442893

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 1793490