TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 854.894 | Formula: C46H50N2O14
H donors: 4 H acceptors: 10 LogP: 2.24 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1cccnc1)(CO3)OC(=O)C
InChi: 1S/C46H50N2O14/c1-24-30(60-42(56)35(52)34(27-14-9-7-10-15-27)48-40(54)28-16-11-8-12-17-28)21-46(57)39(61-41(55)29-18-13-19-47-22-29)37-44(6,31(51)20-32-45(37,23-58-32)62-26(3)50)38(53)36(59-25(2)49)33(24)43(46,4)5/h7-19,22,30-32,34-37,39,51-52,57H,20-21,23H2,1-6H3,(H,48,54)/t30-,31-,32?,34-,35+,36+,37-,39-,44+,45-,46+/m0/s1
InChiKey: PHIZZROKZABMQZ-PKCNERBHSA-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
Toxoplasma gondii	ABC1 family protein	0.0037	0.1193	0.5154
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0227	0.9531	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1193	0.1246
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1193	0.1246
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0021	0.0459	0.0474
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.1193	0.5
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0007	0.0007
Entamoeba histolytica	hypothetical protein	0.0037	0.1192	1
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0059	0.2167	0.2269
Loa Loa (eye worm)	beta-lactamase	0.0037	0.1193	0.1246
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.1193	1
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0021	0.0459	0.0474
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0459	0.1981
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0459	0.3751
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.1193	0.1252
Toxoplasma gondii	aldehyde dehydrogenase	0.0063	0.2315	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.1193	1
Onchocerca volvulus		0.0037	0.1193	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0063	0.2315	0.2424
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.2315	0.2429
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0021	0.0459	0.5
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0459	0.0474
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.1193	1
Brugia malayi	hypothetical protein	0.0037	0.1192	0.1244
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1193	0.1246
Schistosoma mansoni	DNA helicase recq1	0.0021	0.0459	0.0481
Schistosoma mansoni	dopamine-beta-monooxygenase	0.0121	0.4855	0.5094
Treponema pallidum	ATP-dependent DNA helicase	0.001	0.0017	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0459	0.0474
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0007	0.0007
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0007	0.0007
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.2315	0.2429
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.1192	0.1244
Leishmania major	hypothetical protein, conserved	0.0037	0.1193	0.3957
Loa Loa (eye worm)	RecQ helicase	0.0021	0.0459	0.0474
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0021	0.0459	0.0474
Onchocerca volvulus		0.0037	0.1193	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.2315	1
Schistosoma mansoni	blooms syndrome DNA helicase	0.001	0.0017	0.0018
Entamoeba histolytica	hypothetical protein	0.0037	0.1192	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0007	0.0007
Trichomonas vaginalis	esterase, putative	0.0037	0.1193	1
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0021	0.0459	0.0474
Loa Loa (eye worm)	hypothetical protein	0.001	0.0017	0.0011
Echinococcus multilocularis	bloom syndrome protein	0.0021	0.0459	0.0474
Brugia malayi	beta-lactamase	0.0037	0.1193	0.1246
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.1192	0.1244
Giardia lamblia	Sgs1 DNA helicase, putative	0.0021	0.0459	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.1193	1
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0021	0.0459	0.0474
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.1193	1
Schistosoma mansoni	coup transcription factor	0.001	0.0007	0.0007
Echinococcus multilocularis	peptidyl glycine alpha amidating monooxygenase	0.0227	0.9531	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0007	0.0007
Schistosoma mansoni	hypothetical protein	0.0037	0.1192	0.1251
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.1193	0.1246
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0459	0.1981
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.1193	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.1193	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.1193	0.1246
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0017	0.0075
Echinococcus granulosus	peptidyl glycine alpha amidating monooxygenase	0.0227	0.9531	1
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0007	0.0007
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1193	0.1246
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.1192	0.1251
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.1193	0.1246
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0121	0.4855	0.5091
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0007	0.0007
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0063	0.2315	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.2315	1
Entamoeba histolytica	hypothetical protein	0.0037	0.1192	1
Loa Loa (eye worm)	hypothetical protein	0.0121	0.4855	0.5091
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.1193	1
Loa Loa (eye worm)	hypothetical protein	0.0227	0.9531	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.1193	1
Schistosoma mansoni	peptidyl-glycine monooxygenase	0.0227	0.9531	1
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.0459	0.5
Onchocerca volvulus		0.0037	0.1193	1
Schistosoma mansoni	DNA helicase recq5	0.0021	0.0459	0.0481
Brugia malayi	Bloom's syndrome protein homolog	0.0021	0.0459	0.0474
Mycobacterium leprae	Probable lipase LipE	0.0037	0.1193	0.5
Brugia malayi	beta-lactamase family protein	0.0037	0.1193	0.1246
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.1193	0.1252
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.2315	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0017	0.0011
Entamoeba histolytica	recQ family DNA helicase	0.001	0.0017	0.0146
Entamoeba histolytica	hypothetical protein	0.0037	0.1192	1
Schistosoma mansoni	peptidylglycine monooxygenase	0.0121	0.4855	0.5094
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.001	0.0017	0.0146
Brugia malayi	beta-lactamase family protein	0.0037	0.1193	0.1246
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0063	0.2315	0.2424
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.1193	0.1246
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0063	0.2315	0.1274
Echinococcus granulosus	bloom syndrome protein	0.0021	0.0459	0.0474
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0007	0.0007
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0007	0.0007
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0459	0.0474
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0007	0.0007
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein	0.0061	0.2247	0.2352
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1193	0.1246
Entamoeba histolytica	recQ family helicase, putative	0.0021	0.0459	0.3847
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1193	0.1246

Activities

Activity type	Activity value	Assay description	Source	Reference
Ratio (functional)	= 4	Concentration which causes polymerization of 50% of the tubulin present in 15 min at 37 degree C was tested in vitro relative to paclitaxel (1)	ChEMBL.	No reference
Ratio (functional)	> 36	Concentration which produces 50% inhibition of proliferation of B16 melanoma cytotoxic cells after 40h of incubation was tested in vitro relative to paclitaxel (1)	ChEMBL.	No reference

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

No literature references available for this target.

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Detailed information for compound 19040