TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 900.149 | Formula: C49H77N3O12
H donors: 3 H acceptors: 4 LogP: 6.2 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN2[C@@H]([C@H]([C@]1(C)O)O/C/2=N/c1cccc2c1cccc2)C)C)(C)OC
InChi: 1S/C49H77N3O12/c1-15-37-49(10,56)43-31(6)52(46(64-43)50-35-22-18-20-33-19-16-17-21-34(33)35)26-27(2)24-48(9,58-14)42(63-45-39(53)36(51(11)12)23-28(3)59-45)29(4)40(30(5)44(55)61-37)62-38-25-47(8,57-13)41(54)32(7)60-38/h16-22,27-32,36-43,45,53-54,56H,15,23-26H2,1-14H3/b50-46+/t27-,28-,29+,30-,31-,32+,36+,37-,38-,39-,40+,41+,42-,43-,45+,47-,48-,49-/m1/s1
InChiKey: CVCBILHZODUPLI-SDTJTKEISA-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
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0395	0.3694	0.2753
Plasmodium vivax	vivapain-1	0.0395	0.3694	0.4054
Leishmania major	cathepsin L-like protease	0.0742	0.7208	1
Entamoeba histolytica	cysteine protease, putative	0.0395	0.3694	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1298	0.1298
Entamoeba histolytica	cysteine proteinase, putative	0.0395	0.3694	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0742	0.7208	1
Entamoeba histolytica	cysteine protease, putative	0.0395	0.3694	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1298	0.1298
Brugia malayi	Cathepsin L-like precursor	0.0742	0.7208	0.7208
Toxoplasma gondii	cathepsin CPL	0.0742	0.7208	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0742	0.7208	1
Entamoeba histolytica	cysteine protease, putative	0.0742	0.7208	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0424	0.3989	0.0841
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0742	0.7208	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0742	0.7208	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0742	0.7208	0.6791
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0742	0.7208	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1017	1	1
Loa Loa (eye worm)	hypothetical protein	0.1017	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0742	0.7208	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0742	0.7208	1
Entamoeba histolytica	cysteine proteinase, putative	0.0395	0.3694	0.4054
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0742	0.7208	0.7208
Plasmodium vivax	unspecified product	0.0395	0.3694	0.4054
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0742	0.7208	0.6791
Brugia malayi	cahepsin L-like non-peptiedase homolog	0.0159	0.1298	0.1298
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0742	0.7208	1
Brugia malayi	Cathepsin L-like precursor	0.0742	0.7208	0.7208
Loa Loa (eye worm)	cysteine protease	0.0742	0.7208	0.7208
Trypanosoma cruzi	cysteine proteinase, putative	0.0395	0.3694	0.2753
Leishmania major	cathepsin L-like protease	0.0742	0.7208	1
Brugia malayi	Papain family cysteine protease containing protein	0.0159	0.1298	0.1298
Trypanosoma cruzi	cruzipain precursor, putative	0.0742	0.7208	0.6791
Echinococcus granulosus	cathepsin L	0.0395	0.3694	0.2753
Loa Loa (eye worm)	hypothetical protein	0.0505	0.4812	0.4812
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1017	1	1
Brugia malayi	cathepsin L precursor	0.0159	0.1298	0.1298
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0742	0.7208	1
Echinococcus granulosus	cathepsin l1	0.0742	0.7208	0.6791
Brugia malayi	Cathepsin L-like precursor	0.0236	0.2087	0.2087
Brugia malayi	Papain family cysteine protease containing protein	0.0395	0.3694	0.3694
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0742	0.7208	1
Leishmania major	cathepsin L-like protease	0.0742	0.7208	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0742	0.7208	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0742	0.7208	1
Plasmodium vivax	vivapain-2	0.0742	0.7208	1
Plasmodium vivax	unspecified product	0.0236	0.2087	0.1336
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0742	0.7208	1
Loa Loa (eye worm)	hypothetical protein	0.0742	0.7208	0.7208
Onchocerca volvulus		0.0742	0.7208	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0742	0.7208	0.6791
Toxoplasma gondii	cathepsin B	0.0424	0.3989	0.4554
Trypanosoma cruzi	cysteine peptidase, putative	0.0395	0.3694	0.2753
Brugia malayi	Papain family cysteine protease containing protein	0.0159	0.1298	0.1298
Entamoeba histolytica	cysteine protease, putative	0.0395	0.3694	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0742	0.7208	1
Loa Loa (eye worm)	cathepsin B	0.0424	0.3989	0.3989
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0742	0.7208	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0742	0.7208	0.6791
Onchocerca volvulus	Cathepsin F homolog	0.0742	0.7208	1
Brugia malayi	Papain family cysteine protease containing protein	0.0159	0.1298	0.1298
Leishmania major	cathepsin L-like protease	0.0742	0.7208	1
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1298	0.1298
Schistosoma mansoni	cathepsin s	0.0236	0.2087	0.0907
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0742	0.7208	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0395	0.3694	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0742	0.7208	1
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1298	0.1298
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0742	0.7208	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0159	0.1298	0.1298
Entamoeba histolytica	cysteine protease, putative	0.0395	0.3694	0.4054
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0505	0.4812	0.4038
Onchocerca volvulus	Cathepsin L homolog	0.0742	0.7208	1
Entamoeba histolytica	cysteine proteinase, putative	0.0742	0.7208	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0742	0.7208	1
Brugia malayi	Cathepsin L-like precursor	0.0742	0.7208	0.7208
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0395	0.3694	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0742	0.7208	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0236	0.2087	0.0907
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0395	0.3694	0.2753
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0159	0.1298	0.1298
Giardia lamblia	Cathepsin B precursor	0.0424	0.3989	1
Entamoeba histolytica	cysteine proteinase 2	0.0395	0.3694	0.4054
Echinococcus granulosus	cathepsin b	0.1017	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0742	0.7208	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1017	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0742	0.7208	0.7208
Loa Loa (eye worm)	hypothetical protein	0.0236	0.2087	0.2087
Echinococcus multilocularis	cathepsin L cysteine protease	0.0742	0.7208	0.6791
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0742	0.7208	1
Loa Loa (eye worm)	hypothetical protein	0.0505	0.4812	0.4812
Entamoeba histolytica	cysteine protease, putative	0.0395	0.3694	0.4054
Onchocerca volvulus		0.0742	0.7208	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0742	0.7208	0.6791
Entamoeba histolytica	cysteine protease, putative	0.0395	0.3694	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0742	0.7208	1
Onchocerca volvulus		0.0742	0.7208	1
Brugia malayi	fibroinase precursor	0.0159	0.1298	0.1298
Loa Loa (eye worm)	hypothetical protein	0.0236	0.2087	0.2087
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0742	0.7208	1
Onchocerca volvulus		0.0742	0.7208	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0742	0.7208	1
Onchocerca volvulus		0.0505	0.4812	0.5946
Entamoeba histolytica	cysteine protease, putative	0.0395	0.3694	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0742	0.7208	1
Entamoeba histolytica	cysteine proteinase 1, putative	0.0395	0.3694	0.4054
Brugia malayi	Cathepsin L-like precursor	0.0505	0.4812	0.4812
Brugia malayi	Papain family cysteine protease containing protein	0.0742	0.7208	0.7208
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0742	0.7208	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0424	0.3989	0.3093
Leishmania major	cathepsin L-like protease	0.0742	0.7208	1
Entamoeba histolytica	cysteine protease, putative	0.0395	0.3694	0.4054
Loa Loa (eye worm)	fibroinase	0.0742	0.7208	0.7208
Onchocerca volvulus		0.0742	0.7208	1
Echinococcus multilocularis	cathepsin b	0.1017	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0395	0.3694	0.4054
Echinococcus granulosus	cathepsin l1	0.0505	0.4812	0.4038
Giardia lamblia	Cathepsin B precursor	0.0424	0.3989	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0236	0.2087	0.0907
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0159	0.1298	0.1298
Echinococcus multilocularis	cysteine protease	0.0742	0.7208	0.6791
Entamoeba histolytica	cysteine proteinase, putative	0.0742	0.7208	1
Loa Loa (eye worm)	cysteine proteinase cathepsin Z	0.0159	0.1298	0.1298
Echinococcus multilocularis	cathepsin L	0.0395	0.3694	0.2753
Trypanosoma cruzi	cysteine peptidase, putative	0.0742	0.7208	0.6791
Leishmania major	cysteine peptidase A (CPA)	0.0742	0.7208	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0505	0.4812	0.4038
Brugia malayi	Cathepsin L-like precursor	0.0505	0.4812	0.4812
Entamoeba histolytica	cysteine protease, putative	0.0395	0.3694	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0742	0.7208	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0395	0.3694	0.2753
Brugia malayi	Papain family cysteine protease containing protein	0.0395	0.3694	0.3694
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0505	0.4812	0.4812
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0742	0.7208	1
Entamoeba histolytica	cysteine protease, putative	0.0395	0.3694	0.4054
Schistosoma mansoni	cathepsin F (C01 family)	0.0742	0.7208	0.6791
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0395	0.3694	0.2753
Echinococcus multilocularis	cathepsin L cysteine protease	0.0742	0.7208	0.6791
Onchocerca volvulus		0.0742	0.7208	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0505	0.4812	0.5946
Brugia malayi	cathepsin L-like cysteine proteinase	0.0159	0.1298	0.1298
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0236	0.2087	0.2087
Entamoeba histolytica	cysteine proteinase, putative	0.0505	0.4812	0.5946
Trypanosoma cruzi	cysteine proteinase, putative	0.0395	0.3694	0.2753
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0742	0.7208	0.6791
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0395	0.3694	0.4054
Loa Loa (eye worm)	ctsf protein	0.0742	0.7208	0.7208
Entamoeba histolytica	cysteine proteinase, putative	0.0395	0.3694	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0742	0.7208	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0742	0.7208	1
Plasmodium vivax	vivapain-2	0.0742	0.7208	1
Leishmania major	cathepsin L-like protease	0.0742	0.7208	1
Loa Loa (eye worm)	hypothetical protein	0.0505	0.4812	0.4812
Brugia malayi	Cathepsin L-like precursor	0.0742	0.7208	0.7208
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1298	0.1298
Brugia malayi	cathepsin F-like cysteine proteinase	0.0236	0.2087	0.2087
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0159	0.1298	0.1298
Brugia malayi	Cathepsin L-like precursor	0.0742	0.7208	0.7208
Leishmania major	cathepsin L-like protease	0.0742	0.7208	1
Echinococcus granulosus	cathepsin b	0.1017	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1017	1	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0236	0.2087	0.2087
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0742	0.7208	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0742	0.7208	0.6791
Brugia malayi	cathepsin L-like precursor	0.0505	0.4812	0.4812
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0742	0.7208	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0159	0.1298	0.1298
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0424	0.3989	0.4554
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1017	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0742	0.7208	0.6791
Leishmania major	cathepsin L-like protease	0.0742	0.7208	1
Loa Loa (eye worm)	hypothetical protein	0.0236	0.2087	0.2087
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1298	0.1298
Entamoeba histolytica	cysteine protease, putative	0.0395	0.3694	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0742	0.7208	1
Entamoeba histolytica	cysteine protease, putative	0.0395	0.3694	0.4054
Trypanosoma cruzi	cysteine protease, putative	0.0395	0.3694	0.2753
Plasmodium vivax	vivapain-3	0.0395	0.3694	0.4054
Echinococcus multilocularis	cathepsin b	0.1017	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0742	0.7208	1
Onchocerca volvulus		0.0742	0.7208	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0424	0.3989	0.3093
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0742	0.7208	1
Echinococcus granulosus	cysteine protease	0.0395	0.3694	0.2753
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0505	0.4812	0.5946
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0742	0.7208	1
Giardia lamblia	Cathepsin B precursor	0.0424	0.3989	1
Echinococcus multilocularis	cysteine protease	0.0742	0.7208	0.6791
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0742	0.7208	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0742	0.7208	1
Brugia malayi	Cathepsin L-like precursor	0.0742	0.7208	0.7208
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0742	0.7208	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0395	0.3694	0.2753
Entamoeba histolytica	cysteine protease, putative	0.0395	0.3694	0.4054

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Toxicity in Saccharomyces cerevisiae after 24 hrs by microdilution method	ChEMBL.	21109444

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: CHEMBL1644406

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1461486