TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 802.047 | Formula: C41H75N3O12
H donors: 4 H acceptors: 5 LogP: 3.46 Rotable bonds: 8
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/C(C)C)C)C)(C)O
InChi: 1S/C41H75N3O12/c1-16-29-41(12,49)35-26(8)44(38(56-35)42-21(2)3)20-22(4)18-39(10,48)34(55-37-31(45)28(43(13)14)17-23(5)51-37)24(6)32(25(7)36(47)53-29)54-30-19-40(11,50-15)33(46)27(9)52-30/h21-35,37,45-46,48-49H,16-20H2,1-15H3/b42-38+/t22-,23-,24+,25-,26-,27+,28+,29-,30-,31-,32+,33+,34-,35-,37+,39-,40-,41-/m1/s1
InChiKey: CTYGEJUGWJFBMW-WSVSHXRQSA-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
Brugia malayi	Papain family cysteine protease containing protein	0.0717	0.8278	0.8278
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0717	0.8278	0.7988
Plasmodium vivax	vivapain-3	0.038	0.4213	0.4054
Echinococcus granulosus	cathepsin b	0.086	1	1
Loa Loa (eye worm)	cysteine protease	0.0717	0.8278	0.8278
Trypanosoma cruzi	cysteine proteinase, putative	0.038	0.4213	0.3238
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.038	0.4213	0.3238
Echinococcus granulosus	cathepsin l1	0.0717	0.8278	0.7988
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0487	0.5506	0.5946
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0717	0.8278	1
Entamoeba histolytica	cysteine protease, putative	0.038	0.4213	0.4054
Loa Loa (eye worm)	ctsf protein	0.0717	0.8278	0.8278
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.037	0.4088	0.3872
Brugia malayi	Cathepsin L-like precursor	0.0717	0.8278	0.8278
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0487	0.5506	0.475
Trypanosoma cruzi	cysteine peptidase, putative	0.0717	0.8278	0.7988
Trypanosoma cruzi	cruzipain precursor, putative	0.0717	0.8278	0.7988
Brugia malayi	Cathepsin L-like precursor	0.023	0.2401	0.2401
Loa Loa (eye worm)	hypothetical protein	0.023	0.2401	0.2401
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0717	0.8278	1
Brugia malayi	Cathepsin L-like precursor	0.0717	0.8278	0.8278
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0717	0.8278	1
Entamoeba histolytica	cysteine proteinase, putative	0.038	0.4213	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0717	0.8278	1
Onchocerca volvulus		0.0717	0.8278	1
Entamoeba histolytica	cysteine proteinase 2	0.038	0.4213	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0487	0.5506	0.5506
Entamoeba histolytica	cysteine proteinase, putative	0.038	0.4213	0.4054
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0487	0.5506	0.5506
Trypanosoma cruzi	cysteine peptidase, putative	0.038	0.4213	0.3238
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0717	0.8278	1
Loa Loa (eye worm)	hypothetical protein	0.0487	0.5506	0.5506
Brugia malayi	cathepsin Z-like cysteine proteinase	0.015	0.1441	0.1441
Brugia malayi	cathepsin F-like cysteine proteinase	0.023	0.2401	0.2401
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0717	0.8278	1
Leishmania major	cathepsin L-like protease	0.0717	0.8278	1
Brugia malayi	Papain family cysteine protease containing protein	0.038	0.4213	0.4213
Entamoeba histolytica	cysteine protease, putative	0.038	0.4213	0.4054
Giardia lamblia	Cathepsin B precursor	0.037	0.4088	1
Leishmania major	cathepsin L-like protease	0.0717	0.8278	1
Brugia malayi	cathepsin L-like precursor	0.0487	0.5506	0.5506
Leishmania major	cathepsin L-like protease	0.0717	0.8278	1
Giardia lamblia	Cathepsin B precursor	0.037	0.4088	1
Loa Loa (eye worm)	hypothetical protein	0.0487	0.5506	0.5506
Echinococcus granulosus	cathepsin l1	0.0487	0.5506	0.475
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0717	0.8278	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0717	0.8278	1
Echinococcus granulosus	cysteine protease	0.038	0.4213	0.3238
Loa Loa (eye worm)	cysteine proteinase cathepsin Z	0.015	0.1441	0.1441
Entamoeba histolytica	cysteine proteinase, putative	0.0487	0.5506	0.5946
Loa Loa (eye worm)	hypothetical protein	0.023	0.2401	0.2401
Echinococcus multilocularis	cathepsin L	0.038	0.4213	0.3238
Brugia malayi	cathepsin Z-like cysteine proteinase	0.015	0.1441	0.1441
Onchocerca volvulus	Cathepsin L homolog	0.0717	0.8278	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0717	0.8278	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.038	0.4213	0.0298
Brugia malayi	cathepsin L-like cysteine proteinase	0.015	0.1441	0.1441
Plasmodium vivax	unspecified product	0.023	0.2401	0.1404
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0717	0.8278	1
Onchocerca volvulus		0.0717	0.8278	1
Brugia malayi	Cathepsin L-like precursor	0.0487	0.5506	0.5506
Onchocerca volvulus	Cathepsin L homolog	0.0717	0.8278	1
Onchocerca volvulus		0.0717	0.8278	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0717	0.8278	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.086	1	1
Echinococcus multilocularis	cathepsin b	0.086	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.015	0.1441	0.1441
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.023	0.2401	0.2401
Schistosoma mansoni	cathepsin F (C01 family)	0.0717	0.8278	0.7988
Brugia malayi	cathepsin F-like cysteine proteinase	0.015	0.1441	0.1441
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0717	0.8278	0.8278
Onchocerca volvulus		0.0487	0.5506	0.5946
Entamoeba histolytica	cysteine protease, putative	0.038	0.4213	0.4054
Plasmodium vivax	vivapain-2	0.0717	0.8278	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0717	0.8278	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0717	0.8278	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0717	0.8278	0.7988
Loa Loa (eye worm)	cathepsin B	0.037	0.4088	0.4088
Onchocerca volvulus		0.0717	0.8278	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0717	0.8278	0.7988
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0717	0.8278	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0717	0.8278	1
Entamoeba histolytica	cysteine protease, putative	0.038	0.4213	0.4054
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.037	0.4088	0.3093
Trypanosoma cruzi	cysteine peptidase, putative	0.0717	0.8278	0.7988
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0717	0.8278	1
Echinococcus granulosus	cathepsin L	0.038	0.4213	0.3238
Leishmania major	cysteine peptidase A (CPA)	0.0717	0.8278	1
Brugia malayi	Papain family cysteine protease containing protein	0.038	0.4213	0.4213
Schistosoma mansoni	cathepsin F (C01 family)	0.0487	0.5506	0.475
Entamoeba histolytica	cysteine protease, putative	0.0717	0.8278	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0717	0.8278	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0717	0.8278	0.7988
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.038	0.4213	0.0298
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.086	1	1
Entamoeba histolytica	cysteine protease, putative	0.038	0.4213	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.038	0.4213	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.038	0.4213	0.4054
Leishmania major	cathepsin L-like protease	0.0717	0.8278	1
Entamoeba histolytica	cysteine protease, putative	0.038	0.4213	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0717	0.8278	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.086	1	1
Loa Loa (eye worm)	hypothetical protein	0.0717	0.8278	0.8278
Trypanosoma cruzi	cruzipain precursor, putative	0.023	0.2401	0.1121
Loa Loa (eye worm)	hypothetical protein	0.015	0.1441	0.1441
Leishmania major	cathepsin L-like protease	0.0717	0.8278	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0717	0.8278	0.7988
Entamoeba histolytica	cysteine protease, putative	0.038	0.4213	0.4054
Echinococcus granulosus	cathepsin b	0.086	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0717	0.8278	1
Onchocerca volvulus	Cathepsin F homolog	0.0717	0.8278	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.086	1	1
Brugia malayi	fibroinase precursor	0.015	0.1441	0.1441
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0717	0.8278	1
Loa Loa (eye worm)	fibroinase	0.0717	0.8278	0.8278
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0717	0.8278	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0717	0.8278	1
Brugia malayi	Cathepsin L-like precursor	0.0717	0.8278	0.8278
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0717	0.8278	1
Trypanosoma cruzi	cysteine protease, putative	0.038	0.4213	0.3238
Toxoplasma gondii	cathepsin B	0.037	0.4088	0.3872
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0717	0.8278	1
Entamoeba histolytica	cysteine proteinase 1, putative	0.038	0.4213	0.4054
Loa Loa (eye worm)	hypothetical protein	0.015	0.1441	0.1441
Entamoeba histolytica	cysteine protease, putative	0.038	0.4213	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.038	0.4213	0.4054
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.015	0.1441	0.1441
Plasmodium vivax	vivapain-1	0.038	0.4213	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0717	0.8278	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0717	0.8278	0.7988
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0717	0.8278	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0717	0.8278	1
Entamoeba histolytica	cysteine protease, putative	0.038	0.4213	0.4054
Echinococcus multilocularis	cysteine protease	0.0717	0.8278	0.7988
Schistosoma mansoni	cathepsin s	0.023	0.2401	0.1121
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0717	0.8278	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0717	0.8278	0.7988
Loa Loa (eye worm)	hypothetical protein	0.015	0.1441	0.1441
Onchocerca volvulus		0.0717	0.8278	1
Brugia malayi	Cathepsin L-like precursor	0.0717	0.8278	0.8278
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.086	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0487	0.5506	0.5946
Echinococcus granulosus	cathepsin L cysteine protease	0.038	0.4213	0.3238
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.038	0.4213	0.3238
Schistosoma mansoni	cathepsin F (C01 family)	0.0717	0.8278	0.7988
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0717	0.8278	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0717	0.8278	1
Loa Loa (eye worm)	hypothetical protein	0.015	0.1441	0.1441
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0717	0.8278	0.8278
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.038	0.4213	0.3238
Loa Loa (eye worm)	hypothetical protein	0.015	0.1441	0.1441
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0717	0.8278	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0717	0.8278	1
Loa Loa (eye worm)	hypothetical protein	0.015	0.1441	0.1441
Leishmania major	cathepsin L-like protease	0.0717	0.8278	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0717	0.8278	1
Entamoeba histolytica	cysteine protease, putative	0.038	0.4213	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0717	0.8278	1
Loa Loa (eye worm)	hypothetical protein	0.023	0.2401	0.2401
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.015	0.1441	0.1441
Brugia malayi	cahepsin L-like non-peptiedase homolog	0.015	0.1441	0.1441
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0717	0.8278	1
Brugia malayi	Cathepsin L-like precursor	0.0717	0.8278	0.8278
Leishmania major	cathepsin L-like protease	0.0717	0.8278	1
Brugia malayi	Cathepsin L-like precursor	0.0717	0.8278	0.8278
Plasmodium vivax	vivapain-2	0.0717	0.8278	1
Plasmodium vivax	unspecified product	0.038	0.4213	0.4054
Entamoeba histolytica	cysteine protease, putative	0.038	0.4213	0.4054
Brugia malayi	cathepsin L precursor	0.015	0.1441	0.1441
Entamoeba histolytica	cysteine protease, putative	0.038	0.4213	0.4054
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.037	0.4088	0.3093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.038	0.4213	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0717	0.8278	1
Echinococcus multilocularis	cysteine protease	0.0717	0.8278	0.7988
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0717	0.8278	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0717	0.8278	1
Entamoeba histolytica	cysteine proteinase, putative	0.0717	0.8278	1
Loa Loa (eye worm)	hypothetical protein	0.086	1	1
Onchocerca volvulus		0.0717	0.8278	1
Trypanosoma cruzi	cysteine peptidase, putative	0.023	0.2401	0.1121
Giardia lamblia	Cathepsin B precursor	0.037	0.4088	1
Trypanosoma cruzi	cysteine proteinase, putative	0.038	0.4213	0.3238
Leishmania major	cathepsin L-like protease	0.0717	0.8278	1
Echinococcus multilocularis	cathepsin b	0.086	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.015	0.1441	0.1441
Onchocerca volvulus		0.0717	0.8278	1
Plasmodium falciparum	cysteine proteinase falcipain 1	0.038	0.4213	0.4054
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.023	0.2401	0.2401
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0717	0.8278	1
Entamoeba histolytica	cysteine proteinase, putative	0.0717	0.8278	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.038	0.4213	0.3238
Brugia malayi	Cathepsin L-like precursor	0.0487	0.5506	0.5506
Toxoplasma gondii	cathepsin CPL	0.0717	0.8278	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0717	0.8278	0.7988
Brugia malayi	Papain family cysteine protease containing protein	0.015	0.1441	0.1441
Entamoeba histolytica	cysteine protease, putative	0.038	0.4213	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: CHEMBL1644401

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 1461485