TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 930.603 | Formula: C47H80ClN3O13
H donors: 5 H acceptors: 6 LogP: 5.24 Rotable bonds: 13
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)OC(=O)NCCc2ccccc2Cl)[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](CN([C@@H]([C@H]([C@]1(C)O)O)C)C)C)(C)O
InChi: 1S/C47H80ClN3O13/c1-15-35-47(10,57)39(53)30(6)51(13)25-26(2)23-45(8,56)40(63-43-37(52)34(50(11)12)22-27(3)59-43)28(4)38(29(5)42(54)61-35)62-36-24-46(9,58-14)41(31(7)60-36)64-44(55)49-21-20-32-18-16-17-19-33(32)48/h16-19,26-31,34-41,43,52-53,56-57H,15,20-25H2,1-14H3,(H,49,55)/t26-,27-,28+,29-,30-,31+,34+,35-,36+,37-,38+,39-,40-,41+,43+,45+,46-,47-/m1/s1
InChiKey: JTMUQCBEKLRENY-JHTOMOPBSA-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
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1505	0.1505
Entamoeba histolytica	hypothetical protein	0.0073	0.2426	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0049	0.1383	1
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0893	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.085	0.6145
Echinococcus multilocularis	Smad4	0.0017	0.0031	0.006
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0957	0.6922
Echinococcus multilocularis	tar DNA binding protein	0.0138	0.5193	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0426	0.3078
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0893	0.6461
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0533	0.3855
Echinococcus granulosus	lamin	0.006	0.1867	0.3595
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.1505	0.1505
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.5193	1
Schistosoma mansoni	hypothetical protein	0.0073	0.2426	0.4671
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.5193	1
Onchocerca volvulus		0.006	0.1867	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.085	0.6145
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0893	0.0893
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0493	0.0493
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0049	0.1383	0.2662
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0893	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0957	0.6922
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0893	0.5
Onchocerca volvulus		0.006	0.1867	1
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0031	0.006
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0426	0.3078
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0545	0.3945
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0426	0.3078
Brugia malayi	beta-lactamase family protein	0.0037	0.0893	0.0893
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0808	0.0808
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0893	0.6461
Echinococcus granulosus	Smad4	0.0017	0.0031	0.006
Echinococcus multilocularis	lamin	0.006	0.1867	0.3595
Entamoeba histolytica	hypothetical protein	0.0073	0.2426	1
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0031	0.006
Loa Loa (eye worm)	intermediate filament protein	0.006	0.1867	0.1867
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0893	0.6461
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.085	0.6145
Loa Loa (eye worm)	RNA binding protein	0.0138	0.5193	0.5193
Schistosoma mansoni	intermediate filament proteins	0.006	0.1867	0.3595
Loa Loa (eye worm)	TAR-binding protein	0.0138	0.5193	0.5193
Echinococcus granulosus	smad	0.0017	0.0031	0.006
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0017	0.0031	0.006
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0893	0.6461
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.5193	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0893	0.0893
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.1383	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0049	0.1383	0.1383
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0049	0.1383	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.085	0.6145
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0426	0.3078
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0545	0.3945
Brugia malayi	Smad1	0.0017	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0808	0.0808
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0533	0.3855
Brugia malayi	cytoplasmic intermediate filament protein	0.0032	0.0676	0.0676
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0237	0.9466	1
Entamoeba histolytica	hypothetical protein	0.0073	0.2426	1
Echinococcus multilocularis	lamin dm0	0.006	0.1867	0.3595
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.085	0.6145
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0029	0.054	0.104
Schistosoma mansoni	lamin	0.006	0.1867	0.3595
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0424	0.3066
Echinococcus multilocularis	musashi	0.006	0.1867	0.3595
Brugia malayi	MH2 domain containing protein	0.0017	0.0031	0.0031
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0073	0.2426	0.4671
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.085	0.6145
Echinococcus multilocularis	smad	0.0017	0.0031	0.006
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0032	0.0676	0.0676
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0424	0.3066
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.002	0.0166	0.1204
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0424	0.3066
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0957	0.6922
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0893	0.6461
Trypanosoma cruzi	target of rapamycin kinase 3	0.0039	0.0959	0.6934
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0893	0.6461
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0893	0.0893
Leishmania major	hypothetical protein, conserved	0.0037	0.0893	0.6461
Loa Loa (eye worm)	hypothetical protein	0.006	0.1867	0.1867
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0698	0.5047
Echinococcus granulosus	lamin dm0	0.006	0.1867	0.3595
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0893	0.0893
Loa Loa (eye worm)	hypothetical protein	0.0029	0.054	0.054
Entamoeba histolytica	hypothetical protein	0.0073	0.2426	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.085	0.6145
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0023	0.0286	0.207
Brugia malayi	RNA recognition motif domain containing protein	0.0138	0.5193	0.5193
Brugia malayi	MH1 domain containing protein	0.0017	0.0031	0.0031
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0041	0.1078	0.78
Echinococcus granulosus	intermediate filament protein	0.006	0.1867	0.3595
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0893	0.172
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0138	0.5193	0.5193
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0893	0.0893
Brugia malayi	Intermediate filament tail domain containing protein	0.006	0.1867	0.1867
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.006	0.1867	0.1867
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.1383	1
Schistosoma mansoni	Smad4	0.0017	0.0031	0.006
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0049	0.1383	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0653	0.4722
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0957	0.6922
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0017	0.0031	0.006
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0049	0.1383	0.2662
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0031	0.006
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0073	0.2426	0.4671
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0893	0.172
Echinococcus granulosus	mothers against decapentaplegic 5	0.0017	0.0031	0.006
Schistosoma mansoni	transcription factor LCR-F1	0.0073	0.2426	0.4671
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0893	0.172
Mycobacterium ulcerans	lipase LipD	0.0037	0.0893	0.5
Giardia lamblia	GTOR	0.0049	0.1383	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.5193	1
Brugia malayi	hypothetical protein	0.0073	0.2426	0.2426
Echinococcus granulosus	tar DNA binding protein	0.0138	0.5193	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0049	0.1383	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0017	0.0031	0.0031
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0893	0.0893
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0049	0.1383	0.2662
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0493	0.0493
Loa Loa (eye worm)	hypothetical protein	0.0059	0.182	0.182
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0017	0.0031	0.006
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0893	0.0893
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0893	0.172
Brugia malayi	intermediate filament protein	0.006	0.1867	0.1867
Loa Loa (eye worm)	MH1 domain-containing protein	0.0017	0.0031	0.0031
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0893	0.6461
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0893	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.1383	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0049	0.1383	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0545	0.3945
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0893	0.6461
Loa Loa (eye worm)	Smad1	0.0017	0.0031	0.0031
Schistosoma mansoni	smad	0.0017	0.0031	0.006
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0893	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0893	0.0893
Schistosoma mansoni	hypothetical protein	0.0035	0.0808	0.1556
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0957	0.6922
Brugia malayi	beta-lactamase	0.0037	0.0893	0.0893
Brugia malayi	TAR-binding protein	0.0138	0.5193	0.5193
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0893	0.5
Schistosoma mansoni	lamin	0.006	0.1867	0.3595
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0029	0.054	0.104
Brugia malayi	MH1 domain containing protein	0.0017	0.0031	0.0031
Brugia malayi	MH2 domain containing protein	0.0017	0.0031	0.0031
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0049	0.1383	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0017	0.0031	0.006
Trichomonas vaginalis	esterase, putative	0.0037	0.0893	0.6461
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0893	0.0893
Brugia malayi	beta-lactamase family protein	0.0037	0.0893	0.0893
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0039	0.0959	0.6934
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.1505	0.1505
Toxoplasma gondii	ABC1 family protein	0.0037	0.0893	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0039	0.0959	0.6934
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.1505	0.1505
Brugia malayi	RNA binding protein	0.0138	0.5193	0.5193
Loa Loa (eye worm)	phosphatidylinositol 3	0.0049	0.1383	0.1383
Schistosoma mansoni	tar DNA-binding protein	0.0138	0.5193	1
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0893	0.5

Activities

No activities found for this compound.

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: CHEMBL573991

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 1077101