TDR Targets

Basic information

Technical information

TDR Targets ID: 414801
Name: 5-(2-ethoxyethyl)-5-[4-[4-(4-phenyl-1,3-oxazo l-2-yl)phenoxy]phenoxy]-1,3-diazinane-2,4,6-t rione
MW: 527.525 | Formula: C29H25N3O7
H donors: 2 H acceptors: 4 LogP: 4.3 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CCOCCC1(Oc2ccc(cc2)Oc2ccc(cc2)c2occ(n2)c2ccccc2)C(=O)NC(=O)NC1=O
InChi: 1S/C29H25N3O7/c1-2-36-17-16-29(26(33)31-28(35)32-27(29)34)39-23-14-12-22(13-15-23)38-21-10-8-20(9-11-21)25-30-24(18-37-25)19-6-4-3-5-7-19/h3-15,18H,2,16-17H2,1H3,(H2,31,32,33,34,35)
InChiKey: OSPKZTFBTJTJIO-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

5-(2-ethoxyethyl)-5-[4-[4-(4-phenyloxazol-2-yl)phenoxy]phenoxy]hexahydropyrimidine-2,4,6-trione
5-(2-ethoxyethyl)-5-[4-[4-(4-phenyl-2-oxazolyl)phenoxy]phenoxy]hexahydropyrimidine-2,4,6-trione
5-(2-ethoxyethyl)-5-[4-[4-(4-phenyloxazol-2-yl)phenoxy]phenoxy]barbituric acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	matrix metallopeptidase 13 (collagenase 3)	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
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
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0361	0.5001	1
Entamoeba histolytica	cysteine protease, putative	0.0361	0.5001	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0361	0.5001	1
Brugia malayi	Cathepsin L-like precursor	0.0361	0.5001	0.5001
Onchocerca volvulus		0.0361	0.5001	1
Entamoeba histolytica	cysteine proteinase, putative	0.0361	0.5001	1
Giardia lamblia	Cathepsin B precursor	0.0259	0.3296	1
Leishmania major	cathepsin L-like protease	0.0361	0.5001	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0113	0.0837	0.0559
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0361	0.5001	1
Echinococcus multilocularis	cysteine protease	0.0361	0.5001	0.485
Brugia malayi	cathepsin L-like precursor	0.0247	0.3093	0.3093
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0081	0.0294	0.0294
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0194	0.2202	0.4054
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0247	0.3093	0.3093
Schistosoma mansoni	cathepsin F (C01 family)	0.0247	0.3093	0.2884
Loa Loa (eye worm)	ctsf protein	0.0361	0.5001	0.5001
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0294	0.0294
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0361	0.5001	1
Entamoeba histolytica	cysteine proteinase, putative	0.0194	0.2202	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0361	0.5001	1
Brugia malayi	cathepsin L-like cysteine proteinase	0.0081	0.0294	0.0294
Entamoeba histolytica	cysteine protease, putative	0.0194	0.2202	0.4054
Brugia malayi	Papain family cysteine protease containing protein	0.0081	0.0294	0.0294
Brugia malayi	cathepsin F-like cysteine proteinase	0.0113	0.0837	0.0837
Loa Loa (eye worm)	cysteine protease	0.0361	0.5001	0.5001
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0194	0.2202	0.4054
Leishmania major	cathepsin L-like protease	0.0361	0.5001	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0361	0.5001	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0194	0.2202	0.1966
Leishmania major	cathepsin L-like protease	0.0361	0.5001	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0361	0.5001	1
Onchocerca volvulus		0.0361	0.5001	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0361	0.5001	1
Echinococcus multilocularis	cysteine protease	0.0361	0.5001	0.485
Loa Loa (eye worm)	fibroinase	0.0361	0.5001	0.5001
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0294	0.0294
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0361	0.5001	0.485
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0361	0.5001	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0361	0.5001	0.485
Brugia malayi	Papain family cysteine protease containing protein	0.0081	0.0294	0.0294
Echinococcus granulosus	cathepsin l1	0.0247	0.3093	0.2884
Toxoplasma gondii	cathepsin CPL	0.0361	0.5001	1
Entamoeba histolytica	cysteine proteinase, putative	0.0361	0.5001	1
Onchocerca volvulus		0.0361	0.5001	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0361	0.5001	1
Leishmania major	cathepsin L-like protease	0.0361	0.5001	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0247	0.3093	0.2884
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0247	0.3093	0.5946
Trypanosoma cruzi	cysteine peptidase, putative	0.0361	0.5001	0.485
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0361	0.5001	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0259	0.3296	0.3093
Trypanosoma cruzi	cysteine peptidase, putative	0.0361	0.5001	0.485
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0194	0.2202	0.1966
Echinococcus granulosus	cathepsin l1	0.0361	0.5001	0.485
Schistosoma mansoni	cathepsin s	0.0113	0.0837	0.0559
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0361	0.5001	1
Entamoeba histolytica	cysteine proteinase 1, putative	0.0194	0.2202	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0361	0.5001	1
Onchocerca volvulus		0.0361	0.5001	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0361	0.5001	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0081	0.0294	0.0294
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0294	0.0294
Trypanosoma cruzi	cysteine proteinase, putative	0.0194	0.2202	0.1966
Brugia malayi	Cathepsin L-like precursor	0.0361	0.5001	0.5001
Entamoeba histolytica	cysteine protease, putative	0.0194	0.2202	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0194	0.2202	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0294	0.0294
Entamoeba histolytica	cysteine protease, putative	0.0194	0.2202	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0361	0.5001	1
Loa Loa (eye worm)	hypothetical protein	0.0247	0.3093	0.3093
Entamoeba histolytica	cysteine protease, putative	0.0194	0.2202	0.4054
Echinococcus multilocularis	cathepsin b	0.0657	1	1
Entamoeba histolytica	cysteine protease, putative	0.0194	0.2202	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0657	1	1
Entamoeba histolytica	cysteine protease, putative	0.0194	0.2202	0.4054
Onchocerca volvulus		0.0361	0.5001	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0361	0.5001	0.485
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0361	0.5001	1
Trypanosoma cruzi	cysteine protease, putative	0.0194	0.2202	0.1966
Echinococcus multilocularis	cathepsin L cysteine protease	0.0361	0.5001	0.485
Brugia malayi	Papain family cysteine protease containing protein	0.0081	0.0294	0.0294
Brugia malayi	Cathepsin L-like precursor	0.0247	0.3093	0.3093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0361	0.5001	1
Giardia lamblia	Cathepsin B precursor	0.0259	0.3296	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0194	0.2202	0.1966
Entamoeba histolytica	cysteine proteinase, putative	0.0194	0.2202	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0361	0.5001	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0113	0.0837	0.0837
Loa Loa (eye worm)	hypothetical protein	0.0247	0.3093	0.3093
Brugia malayi	cathepsin L precursor	0.0081	0.0294	0.0294
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0361	0.5001	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0361	0.5001	0.485
Echinococcus granulosus	cathepsin L cysteine protease	0.0194	0.2202	0.1966
Brugia malayi	cahepsin L-like non-peptiedase homolog	0.0081	0.0294	0.0294
Echinococcus multilocularis	cathepsin b	0.0657	1	1
Plasmodium vivax	vivapain-2	0.0361	0.5001	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0657	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0361	0.5001	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0361	0.5001	1
Plasmodium vivax	unspecified product	0.0194	0.2202	0.4054
Echinococcus granulosus	cathepsin b	0.0657	1	1
Entamoeba histolytica	cysteine proteinase 2	0.0194	0.2202	0.4054
Brugia malayi	Cathepsin L-like precursor	0.0361	0.5001	0.5001
Trypanosoma cruzi	cysteine peptidase, putative	0.0361	0.5001	0.485
Onchocerca volvulus	Cathepsin L homolog	0.0361	0.5001	1
Brugia malayi	Cathepsin L-like precursor	0.0361	0.5001	0.5001
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0361	0.5001	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0837	0.0837
Loa Loa (eye worm)	hypothetical protein	0.0361	0.5001	0.5001
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0361	0.5001	1
Leishmania major	cathepsin L-like protease	0.0361	0.5001	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0361	0.5001	1
Entamoeba histolytica	cysteine proteinase, putative	0.0247	0.3093	0.5946
Schistosoma mansoni	cathepsin F (C01 family)	0.0361	0.5001	0.485
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0247	0.3093	0.5946
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0361	0.5001	0.485
Plasmodium vivax	vivapain-3	0.0194	0.2202	0.4054
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0259	0.3296	0.3907
Onchocerca volvulus	Cathepsin F homolog	0.0361	0.5001	1
Plasmodium vivax	vivapain-2	0.0361	0.5001	1
Brugia malayi	Papain family cysteine protease containing protein	0.0194	0.2202	0.2202
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0361	0.5001	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0361	0.5001	1
Echinococcus multilocularis	cathepsin L	0.0194	0.2202	0.1966
Entamoeba histolytica	cysteine protease, putative	0.0194	0.2202	0.4054
Trypanosoma cruzi	cysteine peptidase, putative	0.0361	0.5001	0.485
Loa Loa (eye worm)	cathepsin B	0.0259	0.3296	0.3296
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0837	0.0837
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0096	0.054	0.0254
Brugia malayi	Papain family cysteine protease containing protein	0.0194	0.2202	0.2202
Toxoplasma gondii	cathepsin B	0.0259	0.3296	0.6377
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0194	0.2202	0.1966
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0361	0.5001	1
Onchocerca volvulus		0.0247	0.3093	0.5946
Leishmania major	cathepsin L-like protease	0.0361	0.5001	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0194	0.2202	0.4054
Brugia malayi	Cathepsin L-like precursor	0.0361	0.5001	0.5001
Entamoeba histolytica	cysteine proteinase, putative	0.0194	0.2202	0.4054
Trypanosoma cruzi	cruzipain precursor, putative	0.0113	0.0837	0.0559
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0837	0.0837
Onchocerca volvulus		0.0361	0.5001	1
Loa Loa (eye worm)	hypothetical protein	0.0247	0.3093	0.3093
Entamoeba histolytica	cysteine protease, putative	0.0194	0.2202	0.4054
Plasmodium vivax	unspecified product	0.0113	0.0837	0.1153
Brugia malayi	fibroinase precursor	0.0081	0.0294	0.0294
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0361	0.5001	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0361	0.5001	1
Brugia malayi	Cathepsin L-like precursor	0.0361	0.5001	0.5001
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0361	0.5001	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0294	0.0294
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0081	0.0294	0.0294
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0361	0.5001	0.485
Entamoeba histolytica	cysteine protease, putative	0.0194	0.2202	0.4054
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0081	0.0294	0.0294
Brugia malayi	Papain family cysteine protease containing protein	0.0361	0.5001	0.5001
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0361	0.5001	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0657	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0361	0.5001	1
Giardia lamblia	Cathepsin B precursor	0.0259	0.3296	1
Leishmania major	cysteine peptidase A (CPA)	0.0361	0.5001	1
Echinococcus granulosus	cysteine protease	0.0194	0.2202	0.1966
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0259	0.3296	0.3093
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0259	0.3296	0.6377
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0361	0.5001	0.5001
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0361	0.5001	1
Loa Loa (eye worm)	cysteine proteinase cathepsin Z	0.0081	0.0294	0.0294
Entamoeba histolytica	cysteine protease, putative	0.0194	0.2202	0.4054
Echinococcus multilocularis	cathepsin L cysteine protease	0.0361	0.5001	0.485
Leishmania major	cathepsin L-like protease	0.0361	0.5001	1
Leishmania major	cathepsin L-like protease	0.0361	0.5001	1
Onchocerca volvulus		0.0361	0.5001	1
Onchocerca volvulus	Cathepsin L homolog	0.0361	0.5001	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0081	0.0294	0.0294
Entamoeba histolytica	cysteine protease, putative	0.0194	0.2202	0.4054
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0657	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0361	0.5001	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0194	0.2202	0.1966
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0657	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0194	0.2202	0.4054
Plasmodium vivax	vivapain-1	0.0194	0.2202	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0361	0.5001	1
Echinococcus granulosus	cathepsin b	0.0657	1	1
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0096	0.054	0.0254
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0113	0.0837	0.0837
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0294	0.0294
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0361	0.5001	1
Brugia malayi	Cathepsin L-like precursor	0.0247	0.3093	0.3093
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0361	0.5001	0.5001
Echinococcus granulosus	cathepsin L	0.0194	0.2202	0.1966
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0361	0.5001	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0361	0.5001	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0194	0.2202	0.1966
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0361	0.5001	1
Entamoeba histolytica	cysteine protease, putative	0.0194	0.2202	0.4054
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0657	1	1
Brugia malayi	Cathepsin L-like precursor	0.0113	0.0837	0.0837

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.4 nM	Inhibition of MMP13	ChEMBL.	16942871
IC50 (binding)	= 2.4 nM	Inhibition of MMP13	ChEMBL.	16942871
Selectivity ratio (binding)	= 58	Selectivity for MMP13 over MMP2	ChEMBL.	16942871
Selectivity ratio (binding)	= 115	Selectivity for MMP13 over MMP8	ChEMBL.	16942871
Selectivity ratio (binding)	= 259	Selectivity for MMP13 over MMP12	ChEMBL.	16942871

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: CHEMBL222060
PubChem: 21931099

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 414801