TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 460.52 | Formula: C24H32N2O7
H donors: 2 H acceptors: 4 LogP: 3.18 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N(C1=C(O)C(OC1=O)(CCc1ccccc1)C(=O)NCC1CCCO1)C)OC(C)(C)C
InChi: 1S/C24H32N2O7/c1-23(2,3)33-22(30)26(4)18-19(27)24(32-20(18)28,13-12-16-9-6-5-7-10-16)21(29)25-15-17-11-8-14-31-17/h5-7,9-10,17,27H,8,11-15H2,1-4H3,(H,25,29)
InChiKey: RNLQUXRYOYWDMA-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

No curated genes were found associated with this compound

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	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.086	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0028	0.2688	0.2688
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0015	0.086	0.2282
Echinococcus granulosus	thioredoxin glutathione reductase	0.0036	0.3769	0.3769
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0028	0.2688	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0015	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0015	0.086	0.3201
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0009	0.0034	0.0034
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0015	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0015	0.086	0.2282
Plasmodium vivax	vivapain-2	0.0015	0.086	0.2282
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0015	0.086	0.086
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0013	0.0495	0.0495
Onchocerca volvulus		0.0015	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.086	0.3201
Plasmodium vivax	thioredoxin reductase, putative	0.0036	0.3769	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0013	0.0495	0.1313
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0015	0.086	0.2282
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0013	0.0495	0.0495
Brugia malayi	Cathepsin L-like precursor	0.0011	0.0274	0.0274
Entamoeba histolytica	cysteine proteinase, putative	0.0015	0.086	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0013	0.0495	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0015	0.086	0.2282
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0015	0.086	0.3201
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0013	0.0495	0.0495
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0015	0.086	0.2282
Schistosoma mansoni	cathepsin F (C01 family)	0.0015	0.086	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0015	0.086	0.2282
Loa Loa (eye worm)	fibroinase	0.0015	0.086	0.0603
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0015	0.086	0.3201
Onchocerca volvulus		0.0015	0.086	1
Loa Loa (eye worm)	cathepsin B	0.0028	0.2688	0.2482
Toxoplasma gondii	cathepsin CPL	0.0015	0.086	0.1116
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.086	0.3201
Giardia lamblia	Cathepsin B precursor	0.0028	0.2688	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0028	0.2688	0.2688
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0015	0.086	0.2282
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0015	0.086	0.2282
Trypanosoma cruzi	cysteine peptidase, putative	0.0015	0.086	0.086
Trypanosoma cruzi	cysteine peptidase, putative	0.0015	0.086	0.086
Leishmania major	cathepsin L-like protease	0.0015	0.086	0.1116
Brugia malayi	Cathepsin L-like precursor	0.0015	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.086	0.3201
Leishmania major	cathepsin L-like protease	0.0015	0.086	0.1116
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0013	0.0495	0.1313
Giardia lamblia	Cathepsin B precursor	0.0028	0.2688	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0011	0.0274	0.0274
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0015	0.086	0.086
Brugia malayi	Cathepsin L-like precursor	0.0011	0.0274	0.0274
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0015	0.086	0.2282
Loa Loa (eye worm)	cysteine protease	0.0015	0.086	0.0603
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.086	0.3201
Echinococcus multilocularis	cathepsin L cysteine protease	0.0015	0.086	0.086
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0013	0.0495	0.0495
Leishmania major	cathepsin L-like protease	0.0015	0.086	0.1116
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0013	0.0495	0.0495
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0013	0.0495	0.1313
Toxoplasma gondii	thioredoxin reductase	0.0036	0.3769	1
Onchocerca volvulus		0.0015	0.086	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0013	0.0495	0.0495
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0081	1	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0013	0.0495	0.0495
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0081	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0015	0.086	0.0603
Trypanosoma cruzi	trypanothione reductase, putative	0.0013	0.0495	0.0495
Onchocerca volvulus	Cathepsin F homolog	0.0015	0.086	1
Giardia lamblia	Cathepsin B precursor	0.0028	0.2688	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0013	0.0495	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.086	0.0603
Loa Loa (eye worm)	ctsf protein	0.0015	0.086	0.0603
Plasmodium falciparum	glutathione reductase	0.0036	0.3769	1
Onchocerca volvulus		0.0015	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0011	0.0274	0.1018
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0013	0.0495	0.1313
Trypanosoma cruzi	trypanothione reductase, putative	0.0036	0.3769	0.3769
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0009	0.0034	0.0034
Trypanosoma cruzi	cruzipain precursor, putative	0.0015	0.086	0.086
Trypanosoma cruzi	cysteine peptidase, putative	0.0015	0.086	0.086
Loa Loa (eye worm)	hypothetical protein	0.0081	1	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0013	0.0495	0.0495
Leishmania major	cathepsin L-like protease	0.0015	0.086	0.1116
Brugia malayi	Thioredoxin reductase	0.0036	0.3769	0.3769
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0081	1	1
Toxoplasma gondii	cathepsin B	0.0028	0.2688	0.6697
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0015	0.086	0.086
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0013	0.0495	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0081	1	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0013	0.0495	0.1313
Leishmania major	cysteine peptidase A (CPA)	0.0015	0.086	0.1116
Leishmania major	cathepsin L-like protease	0.0015	0.086	0.1116
Entamoeba histolytica	cysteine proteinase, putative	0.0015	0.086	1
Brugia malayi	cathepsin L-like precursor	0.0011	0.0274	0.0274
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0015	0.086	0.2282
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0015	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0015	0.086	0.2282
Leishmania major	cathepsin L-like protease	0.0015	0.086	0.1116
Leishmania major	trypanothione reductase	0.0036	0.3769	1
Echinococcus multilocularis	cysteine protease	0.0015	0.086	0.086
Loa Loa (eye worm)	thioredoxin reductase	0.0036	0.3769	0.3594
Brugia malayi	Papain family cysteine protease containing protein	0.0015	0.086	0.086
Plasmodium vivax	vivapain-2	0.0015	0.086	0.2282
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0013	0.0495	0.0495
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0015	0.086	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0015	0.086	0.086
Plasmodium falciparum	glutathione reductase	0.0013	0.0495	0.1313
Trypanosoma brucei	trypanothione reductase	0.0036	0.3769	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0036	0.3769	0.3769
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.086	0.3201
Trypanosoma cruzi	cysteine peptidase, putative	0.0015	0.086	0.086
Trichomonas vaginalis	glutathione reductase, putative	0.0013	0.0495	0.1841
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.086	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0015	0.086	0.086
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0013	0.0495	0.1313
Brugia malayi	Cathepsin L-like precursor	0.0015	0.086	0.086
Loa Loa (eye worm)	glutathione reductase	0.0036	0.3769	0.3594
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0013	0.0495	0.5
Brugia malayi	Cathepsin L-like precursor	0.0015	0.086	0.086
Onchocerca volvulus	Cathepsin L homolog	0.0015	0.086	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0015	0.086	0.3201
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0013	0.0495	0.5
Plasmodium falciparum	thioredoxin reductase	0.0013	0.0495	0.1313
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0011	0.0274	0.1018
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.086	0.3201
Echinococcus multilocularis	cysteine protease	0.0015	0.086	0.086
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0011	0.0274	0.0274
Echinococcus granulosus	cathepsin l1	0.0011	0.0274	0.0274
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0015	0.086	0.2282
Plasmodium falciparum	thioredoxin reductase	0.0036	0.3769	1
Leishmania major	cathepsin L-like protease	0.0015	0.086	0.1116
Plasmodium vivax	glutathione reductase, putative	0.0036	0.3769	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0028	0.2688	0.6697
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0013	0.0495	0.1313
Onchocerca volvulus		0.0015	0.086	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0015	0.086	0.3201
Echinococcus granulosus	cathepsin b	0.0081	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0015	0.086	0.2282
Onchocerca volvulus		0.0015	0.086	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0013	0.0495	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0015	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0015	0.086	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0015	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.086	0.3201
Brugia malayi	glutathione reductase	0.0036	0.3769	0.3769
Echinococcus granulosus	cathepsin l1	0.0015	0.086	0.086
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0013	0.0495	0.0495
Leishmania major	cathepsin L-like protease	0.0015	0.086	0.1116
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.086	0.3201
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0015	0.086	0.0603
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0015	0.086	0.3201
Entamoeba histolytica	cysteine proteinase, putative	0.0011	0.0274	0.3182
Echinococcus multilocularis	cathepsin b	0.0081	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0015	0.086	0.2282
Trichomonas vaginalis	mercuric reductase, putative	0.0013	0.0495	0.1841
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0081	1	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0013	0.0495	0.0495
Treponema pallidum	NADH oxidase	0.0013	0.0495	0.5
Onchocerca volvulus		0.0015	0.086	1
Echinococcus multilocularis	cathepsin b	0.0081	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0011	0.0274	0.0274
Onchocerca volvulus	Cathepsin L homolog	0.0015	0.086	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0015	0.086	0.086
Entamoeba histolytica	cysteine protease, putative	0.0015	0.086	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0013	0.0495	0.0495
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0036	0.3769	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0028	0.2688	0.7131
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0013	0.0495	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0015	0.086	0.3201
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0013	0.0495	0.1313
Echinococcus granulosus	cathepsin b	0.0081	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 193 uM	Inhibitory concentration of the compound against Protease	ChEMBL.	15149657
IC50 (binding)	= 193 uM	Inhibitory concentration of the compound against Protease	ChEMBL.	15149657

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 172835