TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 827.101 | Formula: C46H74N4O9
H donors: 3 H acceptors: 5 LogP: 5.27 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CC3)CCc3ccc4c(n3)cccc4)O[C@@]([C@@H]([C@H]2C)O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)(C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)C)C)C
InChi: 1S/C46H74N4O9/c1-12-37-45(8,54)40(52)32(6)49(11)27-28(2)26-44(7)41(57-43-38(51)36(48(9)10)25-29(3)55-43)30(4)39(31(5)42(53)56-37)58-46(59-44)20-23-50(24-21-46)22-19-34-18-17-33-15-13-14-16-35(33)47-34/h13-18,28-32,36-41,43,51-52,54H,12,19-27H2,1-11H3/t28-,29-,30+,31-,32-,36+,37-,38-,39+,40-,41-,43+,44-,45-/m1/s1
InChiKey: BYIYKPWMLJVZSD-UNEBURTFSA-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	0.0446	0.1088	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.103	0.7775	0.7775
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.065	0.342	0.2616
Entamoeba histolytica	cysteine proteinase, putative	0.0446	0.1088	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.103	0.7775	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.065	0.342	1
Onchocerca volvulus		0.065	0.342	1
Brugia malayi	Cathepsin L-like precursor	0.065	0.342	0.342
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1225	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.065	0.342	1
Echinococcus multilocularis	cathepsin b	0.1225	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.103	0.7775	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1225	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1225	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.065	0.342	1
Loa Loa (eye worm)	hypothetical protein	0.1225	1	1
Echinococcus granulosus	cathepsin b	0.1225	1	1
Echinococcus granulosus	cathepsin b	0.1225	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.065	0.342	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.065	0.342	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.103	0.7775	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.065	0.342	1
Onchocerca volvulus		0.065	0.342	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0446	0.1088	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.103	0.7775	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1225	1	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0528	0.2024	0.2024
Schistosoma mansoni	cathepsin F (C01 family)	0.065	0.342	0.342
Echinococcus multilocularis	cysteine protease	0.065	0.342	0.342
Trypanosoma cruzi	cysteine peptidase, putative	0.065	0.342	0.342
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.048	0.1482	0.1482
Giardia lamblia	Cathepsin B precursor	0.048	0.1482	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.065	0.342	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.065	0.342	0.2616
Echinococcus multilocularis	cysteine protease	0.065	0.342	0.342
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.103	0.7775	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.065	0.342	1
Brugia malayi	Cathepsin L-like precursor	0.065	0.342	0.342
Leishmania major	cathepsin L-like protease	0.065	0.342	0.3079
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.065	0.342	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.065	0.342	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.103	0.7775	1
Brugia malayi	Cathepsin L-like precursor	0.0446	0.1088	0.1088
Echinococcus multilocularis	cathepsin L cysteine protease	0.065	0.342	0.342
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0827	0.5444	0.5444
Toxoplasma gondii	cathepsin CPL	0.065	0.342	1
Onchocerca volvulus		0.065	0.342	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.048	0.1482	0.1482
Leishmania major	cathepsin L-like protease	0.065	0.342	0.3079
Echinococcus granulosus	cathepsin L cysteine proteinase	0.065	0.342	0.342
Onchocerca volvulus	Cathepsin L homolog	0.065	0.342	1
Trypanosoma cruzi	cruzipain precursor, putative	0.103	0.7775	0.7775
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.065	0.342	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1225	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.065	0.342	1
Brugia malayi	Cathepsin L-like precursor	0.065	0.342	0.342
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.065	0.342	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.065	0.342	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0446	0.1088	0.1088
Loa Loa (eye worm)	ctsf protein	0.065	0.342	0.2616
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.103	0.7775	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.065	0.342	1
Echinococcus granulosus	cathepsin l1	0.065	0.342	0.342
Brugia malayi	Cathepsin L-like precursor	0.065	0.342	0.342
Trypanosoma cruzi	cysteine peptidase, putative	0.103	0.7775	0.7775
Leishmania major	cathepsin L-like protease	0.065	0.342	0.3079
Brugia malayi	cathepsin L-like precursor	0.0446	0.1088	0.1088
Plasmodium vivax	vivapain-2	0.065	0.342	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.103	0.7775	1
Loa Loa (eye worm)	cysteine protease	0.065	0.342	0.2616
Echinococcus multilocularis	cathepsin L cysteine protease	0.065	0.342	0.342
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.048	0.1482	0.4335
Brugia malayi	Cathepsin L-like precursor	0.065	0.342	0.342
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.065	0.342	1
Onchocerca volvulus	Cathepsin F homolog	0.065	0.342	1
Entamoeba histolytica	cysteine protease, putative	0.065	0.342	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.065	0.342	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.065	0.342	0.342
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.065	0.342	1
Giardia lamblia	Cathepsin B precursor	0.048	0.1482	0.5
Onchocerca volvulus		0.065	0.342	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.065	0.342	1
Leishmania major	cathepsin L-like protease	0.103	0.7775	1
Brugia malayi	Papain family cysteine protease containing protein	0.065	0.342	0.342
Brugia malayi	Cathepsin L-like precursor	0.0446	0.1088	0.1088
Leishmania major	cathepsin L-like protease	0.065	0.342	0.3079
Plasmodium falciparum	cysteine proteinase falcipain 3	0.065	0.342	1
Trypanosoma cruzi	cysteine peptidase, putative	0.103	0.7775	0.7775
Leishmania major	cysteine peptidase A (CPA)	0.065	0.342	0.3079
Schistosoma mansoni	cathepsin F (C01 family)	0.0446	0.1088	0.1088
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.103	0.7775	1
Echinococcus granulosus	cathepsin l1	0.0446	0.1088	0.1088
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.065	0.342	1
Onchocerca volvulus		0.065	0.342	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.103	0.7775	1
Onchocerca volvulus		0.065	0.342	1
Giardia lamblia	Cathepsin B precursor	0.048	0.1482	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.103	0.7775	1
Leishmania major	cathepsin L-like protease	0.103	0.7775	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.065	0.342	1
Plasmodium vivax	vivapain-2	0.065	0.342	1
Onchocerca volvulus		0.065	0.342	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.065	0.342	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.065	0.342	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.065	0.342	1
Leishmania major	cathepsin L-like protease	0.065	0.342	0.3079
Leishmania major	cathepsin L-like protease	0.103	0.7775	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.065	0.342	1
Loa Loa (eye worm)	fibroinase	0.065	0.342	0.2616
Trypanosoma brucei	cysteine peptidase C (CPC)	0.048	0.1482	0.1906
Echinococcus multilocularis	cathepsin b	0.1225	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.065	0.342	0.342
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.065	0.342	1
Brugia malayi	Cathepsin L-like precursor	0.065	0.342	0.342
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.065	0.342	1
Onchocerca volvulus	Cathepsin L homolog	0.065	0.342	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.065	0.342	1
Entamoeba histolytica	cysteine proteinase, putative	0.065	0.342	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.065	0.342	0.342
Loa Loa (eye worm)	cathepsin B	0.048	0.1482	0.0442
Loa Loa (eye worm)	hypothetical protein	0.065	0.342	0.2616
Schistosoma mansoni	cathepsin F (C01 family)	0.065	0.342	0.342

Activities

Activity type	Activity value	Assay description	Source	Reference
clogP	= 4.175	Calculated partition coefficient (clogP)	ChEMBL.	12161150
ED50 (functional)	> 20 mg kg-1	Effective dose of the compound required to inhibit Staphylococcus aureus intraperitoneal (IP) infection model	ChEMBL.	12161150
MIC (functional)	= 0.03 ug ml-1	Minimum inhibitory concentration against Pasteurella multocida	ChEMBL.	12161150
MIC (functional)	= 0.39 ug ml-1	Minimum inhibitory concentration of the compound against Staphylococcus aureus	ChEMBL.	12161150
MIC (functional)	= 0.78 ug ml-1	Minimum inhibitory concentration against Escherichia coli	ChEMBL.	12161150
MIC (functional)	= 0.78 ug ml-1	Minimum inhibitory concentration against Escherichia coli	ChEMBL.	12161150

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: CHEMBL421336

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 132840