TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 262.261 | Formula: C13H14N2O4
H donors: 2 H acceptors: 4 LogP: -0.05 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)CCC(=O)c1cccc2=CCC(=O)Cn12
InChi: 1S/C13H14N2O4/c16-10-5-4-9-2-1-3-11(15(9)8-10)12(17)6-7-13(18)14-19/h1-4,19H,5-8H2,(H,14,18)
InChiKey: DHFXOQXADTWRGT-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 1 (interstitial 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Matrixin family protein	matrix metallopeptidase 1 (interstitial collagenase)	403 aa	401 aa	27.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	tubulin alpha 3 chain	0.0058	0.419	0.419
Brugia malayi	Tubulin alpha chain	0.0058	0.419	0.8356
Echinococcus multilocularis	tubulin subunit TubB	0.0058	0.419	0.419
Echinococcus multilocularis	tubulin alpha chain	0.0058	0.419	0.419
Loa Loa (eye worm)	tubulin alpha 2	0.0045	0.207	0.4128
Echinococcus granulosus	tubulin alpha 3 chain	0.0058	0.419	0.419
Loa Loa (eye worm)	matrixin family protein	0.0064	0.5014	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0058	0.419	1
Schistosoma mansoni	tubulin subunit alpha	0.0058	0.419	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0058	0.419	0.419
Echinococcus multilocularis	tubulin alpha chain	0.0058	0.419	0.419
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0058	0.419	1
Leishmania major	alpha tubulin	0.0058	0.419	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0058	0.419	0.8356
Leishmania major	alpha tubulin	0.0058	0.419	1
Loa Loa (eye worm)	tubulin alpha chain	0.0058	0.419	0.8356
Echinococcus granulosus	tubulin alpha 1C chain	0.0058	0.419	0.419
Echinococcus multilocularis	hypothetical protein	0.0058	0.419	0.419
Echinococcus granulosus	tubulin alpha chain	0.0058	0.419	0.419
Echinococcus multilocularis	tubulin alpha 1C chain	0.0058	0.419	0.419
Mycobacterium ulcerans	hydrolase	0.0032	0.0102	0.5
Onchocerca volvulus	Matrilysin homolog	0.0058	0.4196	1
Leishmania major	alpha tubulin	0.0058	0.419	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0058	0.419	0.419
Toxoplasma gondii	alpha-tubulin I, putative	0.0058	0.419	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0058	0.419	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0058	0.419	0.419
Echinococcus multilocularis	tubulin alpha chain	0.0058	0.419	0.419
Brugia malayi	tubulin alpha chain - mouse	0.0058	0.419	0.8356
Mycobacterium leprae	PROBABLE HYDROLASE	0.0032	0.0102	0.5
Schistosoma mansoni	alpha tubulin	0.0058	0.419	1
Echinococcus multilocularis	peroxisome assembly protein 26	0.0058	0.419	0.419
Trypanosoma brucei	alpha tubulin	0.0058	0.419	1
Leishmania major	alpha tubulin	0.0058	0.419	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1427	0.2846
Loa Loa (eye worm)	tubulin alpha chain	0.0058	0.419	0.8356
Leishmania major	alpha tubulin	0.0058	0.419	1
Plasmodium vivax	tubulin alpha chain, putative	0.0058	0.419	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0058	0.419	1
Loa Loa (eye worm)	alpha-tubulin	0.0058	0.419	0.8356
Loa Loa (eye worm)	tubulin alpha 2	0.0045	0.207	0.4128
Leishmania major	alpha tubulin	0.0058	0.419	1
Loa Loa (eye worm)	alpha-tubulin	0.0058	0.419	0.8356
Trichomonas vaginalis	tubulin beta chain, putative	0.0058	0.419	1
Schistosoma mansoni	tubulin subunit alpha	0.0058	0.419	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0058	0.419	0.419
Echinococcus granulosus	tubulin alpha 1C chain	0.0058	0.419	0.419
Schistosoma mansoni	alpha tubulin	0.0058	0.419	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0058	0.419	0.419
Brugia malayi	Hemopexin family protein	0.0037	0.0921	0.1836
Echinococcus granulosus	tubulin alpha chain	0.0058	0.419	0.419
Trichomonas vaginalis	tubulin beta chain, putative	0.0058	0.419	1
Entamoeba histolytica	tubulin alpha chain, putative	0.0058	0.419	1
Brugia malayi	Matrixin family protein	0.0064	0.5014	1
Loa Loa (eye worm)	matrixin family protein	0.0058	0.4196	0.8368
Plasmodium falciparum	alpha tubulin 2	0.0058	0.419	1
Trypanosoma brucei	alpha tubulin	0.0058	0.419	1
Leishmania major	alpha tubulin	0.0058	0.419	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0045	0.207	0.494
Trichomonas vaginalis	tubulin beta chain, putative	0.0058	0.419	1
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0058	0.4196	1
Brugia malayi	Tubulin alpha-2 chain	0.0058	0.419	0.8356
Brugia malayi	alpha-tubulin	0.0058	0.419	0.8356
Echinococcus granulosus	Tubulin alpha 1 chain	0.0058	0.419	0.419
Loa Loa (eye worm)	hypothetical protein	0.0045	0.207	0.4128
Echinococcus granulosus	peroxisome assembly protein 26	0.0058	0.419	0.419
Echinococcus granulosus	alpha tubulin	0.0058	0.419	0.419
Giardia lamblia	Alpha-tubulin	0.0058	0.419	1
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0045	0.207	0.4128
Leishmania major	alpha tubulin	0.0058	0.419	1
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0032	0.0102	0.0204
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0058	0.419	0.419
Echinococcus granulosus	tubulin alpha chain	0.0058	0.419	0.419
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0102	0.0204
Plasmodium vivax	tubulin alpha chain, putative	0.0058	0.419	1
Echinococcus granulosus	tubulin alpha chain	0.0058	0.419	0.419
Leishmania major	alpha tubulin	0.0058	0.419	1
Giardia lamblia	Alpha-tubulin	0.0058	0.419	1
Leishmania major	alpha tubulin	0.0058	0.419	1
Schistosoma mansoni	tubulin subunit alpha	0.0058	0.419	1
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0032	0.0102	0.5
Brugia malayi	tubulin alpha-2 chain	0.0058	0.419	0.8356
Toxoplasma gondii	alpha tubulin TUBA1	0.0058	0.419	1
Trypanosoma brucei	alpha tubulin	0.0058	0.419	1
Echinococcus granulosus	tubulin subunit TubB	0.0058	0.419	0.419
Plasmodium falciparum	alpha tubulin 1	0.0058	0.419	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0058	0.419	1
Leishmania major	alpha tubulin	0.0058	0.419	1
Schistosoma mansoni	hypothetical protein	0.0037	0.0921	0.2198
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0096	1	1
Entamoeba histolytica	tubulin alpha-1 chain	0.0058	0.419	1
Trypanosoma cruzi	alpha tubulin, putative	0.0058	0.419	1
Schistosoma mansoni	alpha tubulin	0.0058	0.419	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0041	0.1427	0.3406
Echinococcus multilocularis	tubulin alpha chain	0.0058	0.419	0.419
Echinococcus granulosus	tubulin alpha chain	0.0058	0.419	0.419
Leishmania major	alpha tubulin	0.0058	0.419	1
Trypanosoma brucei	alpha tubulin	0.0058	0.419	1
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0041	0.1427	0.2846
Echinococcus multilocularis	tubulin alpha 1C chain	0.0058	0.419	0.419
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0058	0.419	0.419
Echinococcus multilocularis	tubulin alpha chain	0.0058	0.419	0.419
Trichomonas vaginalis	tubulin beta chain, putative	0.0058	0.419	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.419	0.8356
Brugia malayi	Tubulin alpha-2 chain	0.0058	0.419	0.8356

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3 nM	Inhibitory concentration against (MMP-1) matrix metalloproteinase-1	ChEMBL.	16220975
IC50 (binding)	= 3 nM	Inhibitory concentration against (MMP-1) matrix metalloproteinase-1	ChEMBL.	16220975

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

No external resources registered for this compound

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 344541