TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 465.454 | Formula: C21H27N3O9
H donors: 2 H acceptors: 5 LogP: -0.31 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)CCNC(=O)CN1C(=O)CC[C@@H](C1=O)NC(=O)c1cc(OC)c(c(c1)OC)OC
InChi: 1S/C21H27N3O9/c1-30-14-9-12(10-15(31-2)19(14)33-4)20(28)23-13-5-6-17(26)24(21(13)29)11-16(25)22-8-7-18(27)32-3/h9-10,13H,5-8,11H2,1-4H3,(H,22,25)(H,23,28)/t13-/m0/s1
InChiKey: RUYSZZSAVKIYSO-ZDUSSCGKSA-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
Echinococcus granulosus	cytosolic carboxypeptidase 1	0.0128	0.1198	0.0822
Onchocerca volvulus		0.0698	1	1
Loa Loa (eye worm)	hypothetical protein	0.057	0.803	1
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.0128	0.1198	0.5
Schistosoma mansoni	subfamily M14A unassigned peptidase (M14 family)	0.0698	1	1
Schistosoma mansoni	carboxypeptidase N (M14 family)	0.0128	0.1198	0.1198
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14, putative	0.0128	0.1198	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0128	0.1198	0.5
Loa Loa (eye worm)	hypothetical protein	0.0153	0.1587	0.1962
Loa Loa (eye worm)	hypothetical protein	0.0128	0.1198	0.1478
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0128	0.1198	0.5
Brugia malayi	Zinc carboxypeptidase family protein	0.0128	0.1198	0.7531
Onchocerca volvulus	Subfamily M14A unassigned peptidase homolog	0.0698	1	1
Echinococcus multilocularis	Zinc carboxypeptidase family protein	0.0128	0.1198	0.0822
Echinococcus granulosus	Zinc carboxypeptidase family protein	0.0128	0.1198	0.0822
Loa Loa (eye worm)	zinc carboxypeptidase	0.0128	0.1198	0.1478
Trypanosoma cruzi	zinc carboxypeptidase, putative	0.0128	0.1198	0.5
Schistosoma mansoni	peptidase	0.0128	0.1198	0.1198
Toxoplasma gondii	zinc carboxypeptidase superfamily protein	0.0128	0.1198	0.5
Trypanosoma brucei	Carboxypeptidase-like protein	0.0128	0.1198	0.5
Brugia malayi	Zinc carboxypeptidase family protein	0.0128	0.1198	0.7531
Onchocerca volvulus		0.0698	1	1
Echinococcus multilocularis	cytosolic carboxypeptidase protein 5	0.0128	0.1198	0.0822
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0128	0.1198	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0128	0.1198	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0128	0.1198	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0128	0.1198	0.5
Brugia malayi	Zinc carboxypeptidase family protein	0.0128	0.1198	0.7531
Brugia malayi	Zinc carboxypeptidase family protein	0.0153	0.1587	1
Loa Loa (eye worm)	hypothetical protein	0.0128	0.1198	0.1478
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0128	0.1198	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0128	0.1198	0.5
Echinococcus multilocularis	subfamily M14A unassigned peptidase	0.0698	1	1
Loa Loa (eye worm)	hypothetical protein	0.0128	0.1198	0.1478
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14, putative	0.0128	0.1198	0.5
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14	0.0128	0.1198	0.5
Loa Loa (eye worm)	hypothetical protein	0.0128	0.1198	0.1478
Schistosoma mansoni	metallocarboxypeptidase D peptidase unit 2 (M14 family)	0.0128	0.1198	0.1198
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.0128	0.1198	0.5
Brugia malayi	Zinc carboxypeptidase family protein	0.0128	0.1198	0.7531
Onchocerca volvulus		0.0698	1	1
Onchocerca volvulus	Carboxypeptidase D homolog	0.0153	0.1587	0.0441
Schistosoma mansoni	family M14 non-peptidase homologue (M14 family)	0.0128	0.1198	0.1198
Trypanosoma brucei	metallo-peptidase, Clan MC, Family M14, putative	0.0128	0.1198	0.5
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.0128	0.1198	0.5
Echinococcus granulosus	cytosolic carboxypeptidase protein 5	0.0128	0.1198	0.0822
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.0128	0.1198	0.5
Schistosoma mansoni	protease m14 carboxypeptidase	0.0128	0.1198	0.1198
Brugia malayi	Zinc carboxypeptidase family protein	0.0128	0.1198	0.7531
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0128	0.1198	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0128	0.1198	0.5
Brugia malayi	Zinc carboxypeptidase family protein	0.0128	0.1198	0.7531
Loa Loa (eye worm)	zinc carboxypeptidase	0.0153	0.1587	0.1962
Schistosoma mansoni	peptidase	0.0128	0.1198	0.1198
Onchocerca volvulus		0.0698	1	1
Loa Loa (eye worm)	hypothetical protein	0.0128	0.1198	0.1478
Toxoplasma gondii	flagellar/basal body protein	0.0128	0.1198	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0128	0.1198	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0128	0.1198	0.5
Trypanosoma brucei	metallo-peptidase, Clan MC, Family M14, putative	0.0128	0.1198	0.5
Loa Loa (eye worm)	hypothetical protein	0.0128	0.1198	0.1478
Loa Loa (eye worm)	hypothetical protein	0.0128	0.1198	0.1478
Trypanosoma cruzi	Carboxypeptidase-like protein	0.0128	0.1198	0.5
Schistosoma mansoni	hypothetical protein	0.0128	0.1198	0.1198
Loa Loa (eye worm)	hypothetical protein	0.0128	0.1198	0.1478
Brugia malayi	Carboxypeptidase A2 precursor	0.0128	0.1198	0.7531
Toxoplasma gondii	zinc carboxypeptidase, putative	0.0128	0.1198	0.5
Toxoplasma gondii	zinc carboxypeptidase superfamily protein	0.0128	0.1198	0.5
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.0128	0.1198	0.5
Echinococcus multilocularis		0.0128	0.1198	0.0822
Schistosoma mansoni	peptidase	0.0128	0.1198	0.1198
Loa Loa (eye worm)	zinc carboxypeptidase	0.0128	0.1198	0.1478
Loa Loa (eye worm)	hypothetical protein	0.0128	0.1198	0.1478
Brugia malayi	Zinc carboxypeptidase family protein	0.0153	0.1587	1
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.0128	0.1198	0.5
Loa Loa (eye worm)	zinc carboxypeptidase	0.0128	0.1198	0.1478

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.2 uM	Inhibition of MMP2 after 30 mins	ChEMBL.	17433673
IC50 (binding)	= 2.2 uM	Inhibition of MMP2 after 30 mins	ChEMBL.	17433673
IC50 (binding)	= 53.7 uM	Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide	ChEMBL.	17433673
IC50 (binding)	= 53.7 uM	Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide	ChEMBL.	17433673
IC50 (binding)	= 53.7 uM	Inhibition of pig kidney microsomes aminopeptidase N preincubated for 30 mins	ChEMBL.	19683842
Ratio IC50 (binding)	= 24.41	Ratio of IC50 for microsomal aminopeptidase to IC50 for MMP2	ChEMBL.	17433673

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: CHEMBL247189

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 455598