TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 259.257 | Formula: C14H13NO4
H donors: 1 H acceptors: 2 LogP: 1.94 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=c1cccc([nH]1)C(=O)OCCOc1ccccc1
InChi: 1S/C14H13NO4/c16-13-8-4-7-12(15-13)14(17)19-10-9-18-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,15,16)
InChiKey: MXFDANXBAJYGHL-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 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase)	Starlite/ChEMBL	References

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
Trichomonas vaginalis	CMGC family protein kinase	0.0101	0.896	0.5
Plasmodium vivax	apical sushi protein, putative	0.0042	0.1559	0.5
Loa Loa (eye worm)	MBCTL1	0.0052	0.2849	0.2498
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1559	0.1145
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.1915	0.1915
Onchocerca volvulus		0.0042	0.1559	0.7344
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0467	0.0467
Onchocerca volvulus		0.0042	0.1559	0.7344
Schistosoma mansoni	hypothetical protein	0.0081	0.6423	0.7168
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1559	0.1145
Trichomonas vaginalis	CMGC family protein kinase	0.0101	0.896	0.5
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0101	0.896	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0101	0.896	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0703	0.5
Echinococcus multilocularis	mitogen activated protein kinase	0.0101	0.896	0.8881
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0103	0.9264	0.9228
Brugia malayi	hypothetical protein	0.0042	0.1559	0.1559
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2425	0.2053
Trypanosoma brucei	protein kinase, putative	0.0101	0.896	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0101	0.896	0.5
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.005	0.2539	0.2834
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.2425	0.2425
Echinococcus granulosus	c4b binding protein beta chain	0.0042	0.1559	0.092
Onchocerca volvulus		0.0042	0.1559	0.7344
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0103	0.9264	0.9264
Loa Loa (eye worm)	matrixin family protein	0.0051	0.2653	0.2292
Brugia malayi	hypothetical protein	0.0042	0.1559	0.1559
Echinococcus granulosus	mitogen activated protein kinase 3	0.0101	0.896	0.8881
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0109	1	1
Loa Loa (eye worm)	matrixin family protein	0.0047	0.2122	0.1736
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0101	0.896	0.8909
Trichomonas vaginalis	CMGC family protein kinase	0.0101	0.896	0.5
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0077	0.5884	0.5572
Entamoeba histolytica	hypothetical protein	0.0035	0.0703	0.5
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0101	0.896	0.5
Onchocerca volvulus		0.0042	0.1559	0.7344
Onchocerca volvulus		0.0042	0.1559	0.7344
Echinococcus multilocularis	C type lectin domian containing protein	0.0042	0.1559	0.092
Giardia lamblia	Kinase, CMGC MAPK	0.0101	0.896	0.5
Loa Loa (eye worm)	hypothetical protein	0.0109	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1915	0.1303
Brugia malayi	hypothetical protein	0.0042	0.1559	0.1559
Entamoeba histolytica	hypothetical protein	0.0035	0.0703	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1559	0.1145
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0047	0.2122	1
Echinococcus multilocularis	irregular chiasm roughest protein immunoglobulin set domain containing protein	0.0081	0.6423	0.6152
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1915	0.1303
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0101	0.896	0.5
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0101	0.896	0.5
Brugia malayi	hypothetical protein	0.0042	0.1559	0.1559
Brugia malayi	hypothetical protein	0.0035	0.0703	0.0703
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0101	0.896	0.8881
Brugia malayi	hypothetical protein	0.0103	0.9264	0.9264
Echinococcus multilocularis	conserved hypothetical protein	0.0081	0.6423	0.6152
Echinococcus multilocularis	Immunoglobulin	0.0081	0.6423	0.6152
Brugia malayi	GCC2 and GCC3 family protein	0.0056	0.3302	0.3302
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0101	0.896	1
Echinococcus granulosus	histone acetyltransferase MYST2	0.0052	0.2849	0.2308
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0101	0.896	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1915	0.2137
Onchocerca volvulus		0.0042	0.1559	0.7344
Onchocerca volvulus		0.0042	0.1559	0.7344
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.2425	0.2425
Loa Loa (eye worm)	hypothetical protein	0.0047	0.2156	0.1771
Brugia malayi	Matrixin family protein	0.0051	0.2653	0.2653
Schistosoma mansoni	hypothetical protein	0.0081	0.6423	0.7168
Echinococcus granulosus	C type lectin domian containing protein	0.0042	0.1559	0.092
Schistosoma mansoni	hypothetical protein	0.0034	0.0467	0.0522
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0103	0.9264	0.9228
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.1915	0.1518
Brugia malayi	hypothetical protein	0.0042	0.1559	0.1559
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1915	0.2137
Loa Loa (eye worm)	hypothetical protein	0.0056	0.3302	0.2973
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1915	0.1303
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0101	0.896	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1559	0.1145
Loa Loa (eye worm)	pregnancy-associated plasma protein-E	0.0042	0.1559	0.1145
Brugia malayi	hypothetical protein	0.0042	0.1559	0.1559
Schistosoma mansoni	hypothetical protein	0.0056	0.3314	0.3699
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1915	0.2137
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1559	0.1145
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1559	0.1145
Onchocerca volvulus		0.0042	0.1559	0.7344
Onchocerca volvulus		0.0042	0.1559	0.7344
Echinococcus granulosus	Immunoglobulin	0.0081	0.6423	0.6152
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1559	0.1145
Echinococcus granulosus	mitogen activated protein kinase	0.0101	0.896	0.8881
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0052	0.2849	0.2308
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0103	0.9264	0.9264
Echinococcus granulosus	nephrin	0.0081	0.6423	0.6152
Schistosoma mansoni	c4b-binding protein beta chain	0.0042	0.1559	0.1739
Brugia malayi	pregnancy-associated plasma protein-A	0.0042	0.1559	0.1559
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0052	0.2849	0.3179
Schistosoma mansoni	hypothetical protein	0.0035	0.0703	0.0785
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0077	0.5884	0.5572
Echinococcus granulosus	nephrin	0.0081	0.6423	0.6152
Onchocerca volvulus	Matrilysin homolog	0.0047	0.2122	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.2425	0.2053
Brugia malayi	MAP kinase sur-1	0.0101	0.896	0.896
Plasmodium falciparum	apical sushi protein	0.0042	0.1559	0.5
Onchocerca volvulus		0.0042	0.1559	0.7344
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0109	1	1
Echinococcus multilocularis	c4b binding protein beta chain	0.0042	0.1559	0.092
Brugia malayi	Sushi domain	0.0042	0.1559	0.1559
Trichomonas vaginalis	CMGC family protein kinase	0.0101	0.896	0.5
Echinococcus granulosus	irregular chiasm roughest protein	0.0081	0.6423	0.6152
Echinococcus multilocularis	nephrin	0.0081	0.6423	0.6152
Entamoeba histolytica	hypothetical protein	0.0035	0.0703	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0703	0.0785
Brugia malayi	hypothetical protein	0.0042	0.1559	0.1559
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1915	0.1303

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 150 nM	Inhibition of MMP2 (unknown origin)	ChEMBL.	18029173
IC50 (binding)	> 150 nM	Inhibition of MMP2 (unknown origin)	ChEMBL.	18029173
IC50 (binding)	= 59 uM	Inhibition of MMP1 (unknown origin)	ChEMBL.	18029173
IC50 (binding)	= 59 uM	Inhibition of MMP1 (unknown origin)	ChEMBL.	18029173
IC50 (binding)	= 79 uM	Inhibition of MMP12 (unknown origin)	ChEMBL.	18029173
IC50 (binding)	= 79 uM	Inhibition of MMP12 (unknown origin)	ChEMBL.	18029173
IC50 (binding)	= 127 uM	Inhibition of MMP9 (unknown origin)	ChEMBL.	18029173
IC50 (binding)	= 127 uM	Inhibition of MMP9 (unknown origin)	ChEMBL.	18029173

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: CHEMBL438519

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 502792