TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 396.438 | Formula: C16H16N2O6S2
H donors: 2 H acceptors: 6 LogP: 0.83 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)[C@@H]1CS(=O)(=O)CN1S(=O)(=O)c1ccc(cc1)c1ccccc1
InChi: 1S/C16H16N2O6S2/c19-16(17-20)15-10-25(21,22)11-18(15)26(23,24)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15,20H,10-11H2,(H,17,19)/t15-/m0/s1
InChiKey: VVEIZVKRPYJCPP-HNNXBMFYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	matrix metallopeptidase 8 (neutrophil collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 3 (stromelysin 1, progelatinase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 12 (macrophage elastase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase)	Starlite/ChEMBL	References
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 1 (interstitial 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
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	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
Onchocerca volvulus	Matrilysin homolog	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
Echinococcus multilocularis	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
Loa Loa (eye worm)	hypothetical 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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 8 (neutrophil collagenase)	467 aa	467 aa	33.4 %
Brugia malayi	Matrixin family protein	matrix metallopeptidase 1 (interstitial collagenase)	403 aa	401 aa	27.7 %
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 3 (stromelysin 1, progelatinase)	477 aa	431 aa	34.6 %
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 12 (macrophage elastase)	470 aa	467 aa	32.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	isocitrate dehydrogenase [NAD] subunit beta, mitochondrial	0.0137	0.0528	0.0894
Entamoeba histolytica	tartrate dehydrogenase, putative	0.0137	0.0528	1
Echinococcus granulosus	isocitrate dehydrogenase NAD subunit	0.0137	0.0528	0.0882
Loa Loa (eye worm)	jmjC domain-containing protein	0.0041	0.0008	0.0013
Brugia malayi	hypothetical protein	0.0042	0.0012	0.002
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0041	0.0008	0.0013
Schistosoma mansoni	patched 1	0.0049	0.0052	0.0088
Schistosoma mansoni	survival motor neuron protein	0.0056	0.009	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0255	0.1171	0.1981
Trichomonas vaginalis	CAMK family protein kinase	0.0055	0.008	0.0599
Echinococcus granulosus	expressed protein	0.0435	0.2147	0.3624
Schistosoma mansoni	jumonji domain containing protein	0.0088	0.0264	0.0447
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.011	0.0382	0.0647
Wolbachia endosymbiont of Brugia malayi	isocitrate dehydrogenase	0.0137	0.0528	0.5
Onchocerca volvulus		0.0239	0.1081	0.4516
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.1128	0.591	1
Schistosoma mansoni	hypothetical protein	0.0047	0.0042	0.0071
Echinococcus multilocularis	protein patched	0.0049	0.0052	0.0044
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.1128	0.591	1
Echinococcus multilocularis	protein dispatched 1	0.0056	0.009	0.0082
Brugia malayi	CHE-14 protein	0.0049	0.0052	0.0088
Schistosoma mansoni	hypothetical protein	0.0042	0.0012	0.002
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0101	0.017
Onchocerca volvulus		0.0168	0.0699	0.2775
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.1128	0.591	1
Mycobacterium ulcerans	hydrolase	0.0205	0.0898	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0012	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0276	0.1281	0.2168
Schistosoma mansoni	hypothetical protein	0.0056	0.009	0.0152
Echinococcus multilocularis	sterol regulatory element binding protein	0.0049	0.0052	0.0044
Echinococcus multilocularis	survival motor neuron protein 1	0.0276	0.1281	0.1274
Schistosoma mansoni	kinase	0.0056	0.0088	0.0149
Trichomonas vaginalis	CAMK family protein kinase	0.011	0.0382	0.6933
Echinococcus multilocularis	expressed conserved protein	0.0108	0.037	0.0362
Echinococcus granulosus	Niemann Pick C1 protein	0.0164	0.0675	0.113
Brugia malayi	Matrixin family protein	0.0168	0.0699	0.1182
Brugia malayi	serine/threonine-protein kinase plk-2	0.011	0.0382	0.0647
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0117	0.0417	0.0706
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.1128	0.591	0.5907
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.1128	0.591	1
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.1128	0.591	0.5
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0374	0.1813	0.7849
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0407	0.0689
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.01	0.0169
Onchocerca volvulus	Matrilysin homolog	0.0461	0.2285	1
Loa Loa (eye worm)	matrixin family protein	0.0494	0.2468	0.4175
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.1128	0.591	0.5907
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0012	0.002
Brugia malayi	Probable isocitrate dehydrogenase	0.0137	0.0528	0.0894
Brugia malayi	isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial	0.0137	0.0528	0.0894
Loa Loa (eye worm)	isocitrate dehydrogenase gamma subunit	0.0137	0.0528	0.0894
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.01	0.0169
Trichomonas vaginalis	CAMK family protein kinase	0.011	0.0382	0.6933
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.1128	0.591	1
Mycobacterium leprae	PROBABLE HYDROLASE	0.0205	0.0898	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0052	0.0088
Echinococcus multilocularis	jumonji domain containing protein	0.0047	0.0041	0.0033
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0012	0.0007
Loa Loa (eye worm)	matrixin family protein	0.0374	0.1813	0.3067
Giardia lamblia	Kinase, PLK	0.011	0.0382	0.5
Echinococcus multilocularis	isocitrate dehydrogenase (NAD+)	0.0137	0.0528	0.0521
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0111	0.0389	0.0646
Schistosoma mansoni	isocitrate dehydrogenase	0.0137	0.0528	0.0894
Schistosoma mansoni	hypothetical protein	0.0047	0.0042	0.0071
Brugia malayi	jmjC domain containing protein	0.0111	0.0389	0.0658
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0056	0.009	0.0152
Echinococcus granulosus	jumonji domain containing protein	0.0047	0.0041	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0205	0.0898	0.152
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.1128	0.591	0.5907
Echinococcus granulosus	survival motor neuron protein 1	0.0276	0.1281	0.2157
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.1128	0.591	0.5907
Schistosoma mansoni	hypothetical protein	0.0239	0.1081	0.1829
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.1128	0.591	1
Brugia malayi	Matrixin family protein	0.0168	0.0699	0.1182
Brugia malayi	hypothetical protein	0.0276	0.1281	0.2168
Schistosoma mansoni	hypothetical protein	0.0047	0.0042	0.0071
Brugia malayi	Isocitrate dehydrogenase	0.1128	0.591	1
Trichomonas vaginalis	CAMK family protein kinase	0.011	0.0382	0.6933
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.011	0.0382	0.0375
Brugia malayi	isocitrate dehydrogenase	0.1128	0.591	1
Loa Loa (eye worm)	hypothetical protein	0.0168	0.0699	0.1182
Toxoplasma gondii	isocitrate dehydrogenase	0.1128	0.591	0.5
Trichomonas vaginalis	isocitrate dehydrogenase, putative	0.0137	0.0528	1
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0205	0.0898	0.152
Trichomonas vaginalis	CAMK family protein kinase	0.011	0.0382	0.6933
Onchocerca volvulus	Matrilysin homolog	0.0168	0.0699	0.2775
Echinococcus granulosus	isocitrate dehydrogenase NAD	0.0137	0.0528	0.0882
Brugia malayi	Niemann-Pick C1 protein precursor	0.0115	0.0407	0.0689
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.011	0.0382	0.0635
Echinococcus granulosus	expressed conserved protein	0.0108	0.037	0.0613
Loa Loa (eye worm)	hypothetical protein	0.0137	0.0528	0.0894
Echinococcus multilocularis	Niemann Pick C1 protein	0.0164	0.0675	0.0668
Loa Loa (eye worm)	hypothetical protein	0.006	0.0112	0.0189
Schistosoma mansoni	serine/threonine protein kinase	0.011	0.0382	0.0647
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0255	0.1171	0.1981
Trichomonas vaginalis	CAMK family protein kinase	0.011	0.0382	0.6933
Echinococcus multilocularis	Niemann Pick C1 protein	0.0115	0.0407	0.04
Schistosoma mansoni	hypothetical protein	0.0047	0.0042	0.0071
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0205	0.0898	0.0687
Onchocerca volvulus	Serine\/threonine kinase homolog	0.011	0.0382	0.1333
Echinococcus multilocularis	isocitrate dehydrogenase (NAD) subunit	0.0137	0.0528	0.0521
Trichomonas vaginalis	CAMK family protein kinase	0.0055	0.008	0.0599
Loa Loa (eye worm)	jmjC domain-containing protein	0.007	0.0165	0.028
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0115	0.0407	0.7659
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.01	0.0169
Echinococcus granulosus	sterol regulatory element binding protein	0.0049	0.0052	0.0075
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0111	0.0389	0.0381
Entamoeba histolytica	serine/threonine protein kinase, putative	0.011	0.0382	0.7169
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.1128	0.591	0.5
Brugia malayi	jmjC domain containing protein	0.0041	0.0008	0.0013
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.1128	0.591	1
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.01	0.0327	0.0554
Brugia malayi	Probable isocitrate dehydrogenase	0.0137	0.0528	0.0894
Loa Loa (eye worm)	matrix metalloproteinase	0.0168	0.0699	0.1182
Brugia malayi	Matrixin family protein	0.0168	0.0699	0.1182
Trichomonas vaginalis	CAMK family protein kinase	0.011	0.0382	0.6933
Brugia malayi	Isocitrate dehydrogenase subunit gamma, mitochondrial precursor	0.0137	0.0528	0.0894
Echinococcus multilocularis	isocitrate dehydrogenase	0.1128	0.591	0.5907
Loa Loa (eye worm)	isocitrate dehydrogenase	0.1128	0.591	1
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0699	0.3581	0.6055
Schistosoma mansoni	unc-13 (munc13)	0.0137	0.0528	0.0894
Toxoplasma gondii	isocitrate dehydrogenase	0.1128	0.591	0.5
Echinococcus granulosus	Niemann Pick C1 protein	0.0115	0.0407	0.0677
Leishmania major	isocitrate dehydrogenase, putative	0.0137	0.0528	0.0264
Schistosoma mansoni	Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial	0.0137	0.0528	0.0894
Brugia malayi	Hemopexin family protein	0.0239	0.1081	0.1829
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0041	0.0008	0.0013
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.1128	0.591	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.01	0.0169
Echinococcus granulosus	Protein patched homolog 1	0.0049	0.0052	0.0075
Trichomonas vaginalis	CAMK family protein kinase	0.011	0.0382	0.6933
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0699	0.3581	0.3577
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0049	0.0052	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0168	0.0699	0.1182
Brugia malayi	Matrixin family protein	0.0168	0.0699	0.1182
Brugia malayi	Matrixin family protein	0.0494	0.2468	0.4175
Echinococcus multilocularis	expressed protein	0.0435	0.2147	0.2141

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 53 nM	Inhibition of full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry	ChEMBL.	22386984
IC50 (binding)	= 100 nM	Inhibition of MMP8 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry	ChEMBL.	22386984
IC50 (binding)	= 480 nM	Inhibition of MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry	ChEMBL.	22386984
IC50 (binding)	= 500 nM	Inhibition of MMP12 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry	ChEMBL.	22386984
IC50 (binding)	= 2500 nM	Inhibition of MMP1 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry	ChEMBL.	22386984
IC50 (binding)	= 3800 nM	Inhibition of MMP14 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry	ChEMBL.	22386984
IC50 (binding)	= 4000 nM	Inhibition of MMP3 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry	ChEMBL.	22386984

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: CHEMBL1957605

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 1604790