TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 476.5 | Formula: C22H24N2O8S
H donors: 2 H acceptors: 5 LogP: 1.33 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCOCCC1(Oc2ccc(cc2)Oc2ccc(cc2)S(=O)(=O)C)C(=O)NC(=O)C(C1=O)N
InChi: 1S/C22H24N2O8S/c1-3-30-13-12-22(19(25)18(23)20(26)24-21(22)27)32-16-6-4-14(5-7-16)31-15-8-10-17(11-9-15)33(2,28)29/h4-11,18H,3,12-13,23H2,1-2H3,(H,24,26,27)
InChiKey: ZEEUPEFKULHDHM-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 13 (collagenase 3)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 14 (membrane-inserted)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	IPR002477,Peptidoglycan-binding domain 1;IPR009070,Peptidoglycan binding-like,domain-containing	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
Loa Loa (eye worm)	matrixin family protein	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
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	Get druggable targets OG5_129064	All targets in OG5_129064
Brugia malayi	Matrixin family protein	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
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

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 13 (collagenase 3)	471 aa	448 aa	34.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	polyprenyl synthetase	0.0408	1	1
Treponema pallidum	hexokinase (hxk)	0.0158	0.2677	1
Brugia malayi	Polyprenyl synthetase family protein	0.0103	0.1049	0.1049
Brugia malayi	Hexokinase family protein	0.0099	0.0944	0.0944
Entamoeba histolytica	hexokinase 2	0.0158	0.2677	1
Schistosoma mansoni	hexokinase	0.0158	0.2677	0.2677
Trypanosoma cruzi	hexokinase, putative	0.0158	0.2677	0.1819
Onchocerca volvulus		0.0158	0.2677	0.73
Echinococcus multilocularis	hexokinase	0.0158	0.2677	0.1819
Trypanosoma cruzi	farnesyl pyrophosphate synthase, putative	0.0408	1	1
Echinococcus multilocularis	farnesyl pyrophosphate synthase	0.0408	1	1
Brugia malayi	geranylgeranyl pyrophosphate synthetase	0.0103	0.1049	0.1049
Leishmania major	hexokinase, putative	0.0158	0.2677	0.1819
Trypanosoma brucei	hexokinase	0.0158	0.2677	0.1819
Echinococcus granulosus	hexokinase	0.0158	0.2677	0.1819
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1972	0.1135
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0134	0.1972	0.1972
Brugia malayi	hypothetical protein	0.0273	0.6031	0.6031
Schistosoma mansoni	hypothetical protein	0.0195	0.3763	0.3763
Echinococcus multilocularis	hexokinase	0.0158	0.2677	0.1819
Onchocerca volvulus		0.0099	0.0944	0.2575
Chlamydia trachomatis	geranylgeranyl pyrophosphate synthase	0.0103	0.1049	0.5
Schistosoma mansoni	geranylgeranyl pyrophosphate synthase	0.0103	0.1049	0.1049
Trichomonas vaginalis	geranylgeranyl pyrophosphate synthase, putative	0.0408	1	0.5
Trypanosoma cruzi	hexokinase, putative	0.0158	0.2677	0.1819
Loa Loa (eye worm)	hypothetical protein	0.0273	0.6031	0.5618
Loa Loa (eye worm)	geranylgeranyl pyrophosphate synthetase	0.0103	0.1049	0.0115
Brugia malayi	Hexokinase family protein	0.0158	0.2677	0.2677
Trichomonas vaginalis	geranylgeranyl pyrophosphate synthase, putative	0.0408	1	0.5
Echinococcus multilocularis	survival motor neuron protein 1	0.0273	0.6031	0.5567
Onchocerca volvulus		0.0158	0.2677	0.73
Onchocerca volvulus		0.0158	0.2677	0.73
Loa Loa (eye worm)	MH2 domain-containing protein	0.0275	0.6109	0.5704
Toxoplasma gondii	hexokinase	0.0158	0.2677	0.1819
Loa Loa (eye worm)	matrixin family protein	0.0201	0.3945	0.3314
Mycobacterium leprae	PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE)	0.0103	0.1049	0.5
Plasmodium falciparum	geranylgeranyl pyrophosphate synthase, putative	0.0408	1	1
Schistosoma mansoni	farnesyl pyrophosphate synthase	0.0408	1	1
Mycobacterium tuberculosis	Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase)	0.0408	1	1
Echinococcus granulosus	hexokinase type 2	0.0158	0.2677	0.1819
Plasmodium vivax	geranylgeranyl pyrophosphate synthase	0.0408	1	1
Leishmania major	farnesyl pyrophosphate synthase	0.0408	1	1
Trichomonas vaginalis	geranylgeranyl diphosphate synthase, putative	0.0408	1	0.5
Echinococcus granulosus	hexokinase	0.0158	0.2677	0.1819
Brugia malayi	Muscleblind-like protein	0.0172	0.3084	0.3084
Trypanosoma brucei	hexokinase	0.0158	0.2677	0.1819
Leishmania major	hexokinase, putative	0.0158	0.2677	0.1819
Trypanosoma brucei	hexokinase, putative	0.0158	0.2677	0.1819
Schistosoma mansoni	glutathione synthetase	0.0103	0.1049	0.1049
Loa Loa (eye worm)	transcription factor SMAD2	0.0275	0.6109	0.5704
Echinococcus granulosus	geminin	0.0195	0.3763	0.3032
Mycobacterium ulcerans	geranylgeranyl pyrophosphate synthase	0.0408	1	1
Echinococcus multilocularis	muscleblind protein 1	0.0172	0.3084	0.2273
Schistosoma mansoni	hypothetical protein	0.0195	0.3763	0.3763
Plasmodium vivax	hexokinase, putative	0.0158	0.2677	0.1819
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0259	0.564	0.5129
Echinococcus multilocularis	geminin	0.0195	0.3763	0.3032
Loa Loa (eye worm)	hexokinase type II	0.0158	0.2677	0.1913
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0259	0.564	0.5129
Trypanosoma brucei	farnesyl pyrophosphate synthase	0.0408	1	1
Toxoplasma gondii	polyprenyl synthetase superfamily protein	0.0408	1	1
Echinococcus granulosus	muscleblind protein	0.0172	0.3084	0.2273
Wolbachia endosymbiont of Brugia malayi	geranylgeranyl pyrophosphate synthase	0.0103	0.1049	0.5
Plasmodium falciparum	hexokinase	0.0158	0.2677	0.1819
Onchocerca volvulus	Matrilysin homolog	0.0192	0.3667	1
Loa Loa (eye worm)	hexokinase	0.0158	0.2677	0.1913
Echinococcus granulosus	farnesyl pyrophosphate synthase	0.0408	1	1
Loa Loa (eye worm)	polyprenyl synthetase	0.0103	0.1049	0.0115
Loa Loa (eye worm)	hypothetical protein	0.0172	0.3084	0.2362
Loa Loa (eye worm)	hypothetical protein	0.0108	0.1199	0.0281
Onchocerca volvulus	Hexokinase homolog	0.0099	0.0944	0.2575
Loa Loa (eye worm)	matrixin family protein	0.0105	0.1113	0.0186
Echinococcus granulosus	survival motor neuron protein 1	0.0273	0.6031	0.5567
Echinococcus multilocularis	hexokinase type 2	0.0158	0.2677	0.1819
Loa Loa (eye worm)	hexokinase	0.0158	0.2677	0.1913
Echinococcus multilocularis	muscleblind protein	0.0172	0.3084	0.2273
Schistosoma mansoni	trans-prenyltransferase	0.0103	0.1049	0.1049
Loa Loa (eye worm)	hypothetical protein	0.0172	0.3084	0.2362
Entamoeba histolytica	hexokinase 1	0.0158	0.2677	1
Brugia malayi	Matrixin family protein	0.0201	0.3945	0.3945
Trypanosoma cruzi	farnesyl pyrophosphate synthase	0.0408	1	1
Wolbachia endosymbiont of Brugia malayi	geranylgeranyl pyrophosphate synthase	0.0103	0.1049	0.5
Brugia malayi	MH2 domain containing protein	0.0275	0.6109	0.6109
Echinococcus granulosus	hexokinase	0.0158	0.2677	0.1819
Echinococcus multilocularis	hexokinase	0.0158	0.2677	0.1819
Mycobacterium ulcerans	geranylgeranyl pyrophosphate synthase	0.0408	1	1
Giardia lamblia	Farnesyl diphosphate synthase	0.0408	1	0.5
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0105	0.1113	0.3035
Brugia malayi	hexokinase	0.0158	0.2677	0.2677

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 140 nM	Inhibitory concentration against matrix metalloproteinase 13	ChEMBL.	15780611
IC50 (binding)	= 140 nM	Inhibitory concentration against matrix metalloproteinase 13	ChEMBL.	15780611
IC50 (binding)	= 8700 nM	Inhibitory concentration against matrix metalloproteinase 14	ChEMBL.	15780611
IC50 (binding)	= 8700 nM	Inhibitory concentration against matrix metalloproteinase 14	ChEMBL.	15780611
Ratio (binding)	= 62	Ratio of matrix metalloproteinase 13 to matrix metalloproteinase 14 against the compound was determined	ChEMBL.	15780611

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: CHEMBL361326

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 320257