TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 987.269 | Formula: C53H86N4O13
H donors: 7 H acceptors: 7 LogP: 4.94 Rotable bonds: 15
Rule of 5 violations (Lipinski): 3
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](CN([C@@H]([C@H]([C@]1(C)O)O)C)CCCNC(=O)Nc1ccccc1c1ccccc1)C)(C)O
InChi: 1S/C53H86N4O13/c1-14-41-53(10,64)45(59)35(6)57(26-20-25-54-50(62)55-39-24-19-18-23-38(39)37-21-16-15-17-22-37)30-31(2)28-51(8,63)47(70-49-43(58)40(56(11)12)27-32(3)66-49)33(4)44(34(5)48(61)68-41)69-42-29-52(9,65-13)46(60)36(7)67-42/h15-19,21-24,31-36,40-47,49,58-60,63-64H,14,20,25-30H2,1-13H3,(H2,54,55,62)/t31-,32-,33+,34-,35-,36+,40+,41-,42+,43-,44+,45-,46+,47-,49+,51-,52-,53-/m1/s1
InChiKey: VUVBRIKKVUTSQA-QDHCIGMYSA-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
Onchocerca volvulus	Slit protein homolog	0.00283839	0.0208429	0.400641
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.00258738	0.01735	0.022877
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.00258738	0.01735	0.022877
Echinococcus granulosus	tyrosine protein kinase Src64B	0.00258738	0.01735	0.022877
Echinococcus multilocularis	roundabout 2	0.00164176	0.00419101	0.00552611
Echinococcus multilocularis	tyrosine protein kinase Abl	0.00258738	0.01735	0.022877
Loa Loa (eye worm)	hypothetical protein	0.00731227	0.0830998	0.083159
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.00143392	0.0012988	0.00171255
Schistosoma mansoni	tyrosine kinase	0.0027745	0.0199539	0.0263104
Schistosoma mansoni	tyrosine kinase	0.0558407	0.758403	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.00258738	0.01735	0.022877
Echinococcus granulosus	tyrosine protein kinase Fyn	0.00258738	0.01735	0.022877
Loa Loa (eye worm)	hypothetical protein	0.0297907	0.395902	0.396184
Echinococcus granulosus	tyrosine protein kinase Fyn	0.00258738	0.01735	0.022877
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.00258738	0.01735	0.022877
Brugia malayi	protein-tyrosine kinase	0.00258738	0.01735	0.01735
Echinococcus granulosus	growth factor receptor bound protein 2	0.0015277	0.00260389	0.00343338
Loa Loa (eye worm)	hypothetical protein	0.00461363	0.0455465	0.045579
Brugia malayi	Protein kinase domain containing protein	0.00258738	0.01735	0.01735
Echinococcus multilocularis	NCK adaptor protein	0.0015277	0.00260389	0.00343338
Echinococcus granulosus	tyrosine kinase	0.00258738	0.01735	0.022877
Onchocerca volvulus		0.00258738	0.01735	0.333499
Echinococcus granulosus	tyrosine protein kinase transmembrane receptor	0.00166994	0.00458317	0.00604318
Schistosoma mansoni	nephrin	0.00164176	0.00419101	0.00552611
Brugia malayi	hypothetical protein	0.00258738	0.01735	0.01735
Schistosoma mansoni	hypothetical protein	0.00461363	0.0455465	0.0600558
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.00258738	0.01735	0.022877
Loa Loa (eye worm)	hypothetical protein	0.00855907	0.10045	0.100521
Echinococcus granulosus	tyrosine protein kinase Fyn	0.00258738	0.01735	0.022877
Echinococcus multilocularis	tyrosine protein kinase transmembrane receptor	0.00166994	0.00458317	0.00604318
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.030894	0.411254	0.542263
Brugia malayi	EGF-like domain containing protein	0.00283839	0.0208429	0.0208429
Loa Loa (eye worm)	TK/FER protein kinase	0.00258738	0.01735	0.0173623
Onchocerca volvulus		0.00258738	0.01735	0.333499
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.00258738	0.01735	0.022877
Echinococcus multilocularis	c src tyrosine kinase	0.00258738	0.01735	0.022877
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.00258738	0.01735	1
Echinococcus multilocularis	tyrosine protein kinase	0.0310375	0.413252	0.544897
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.00258738	0.01735	0.022877
Echinococcus multilocularis	tyrosine protein kinase shark	0.00258738	0.01735	0.022877
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.00171228	0.00517236	0.00682007
Echinococcus granulosus	tyrosine protein kinase shark	0.00258738	0.01735	0.022877
Echinococcus granulosus	activated cdc42 kinase 1	0.0216146	0.282125	0.371999
Loa Loa (eye worm)	TK/FER protein kinase	0.00258738	0.01735	0.0173623
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.030894	0.411254	0.542263
Loa Loa (eye worm)	hypothetical protein	0.00731227	0.0830998	0.083159
Schistosoma mansoni	tyrosine kinase	0.00258738	0.01735	0.022877
Brugia malayi	Tyrosine-protein kinase abl-1	0.00258738	0.01735	0.01735
Onchocerca volvulus		0.00258738	0.01735	0.333499
Echinococcus granulosus	mitogen-activated protein kinase kinase kinase 9	0.00143392	0.0012988	0.00171255
Loa Loa (eye worm)	TK protein kinase	0.00258738	0.01735	0.0173623
Brugia malayi	Protein kinase domain containing protein	0.00258738	0.01735	0.01735
Loa Loa (eye worm)	hypothetical protein	0.0203678	0.264775	0.264964
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.00258738	0.01735	0.022877
Echinococcus multilocularis	tyrosine protein kinase Blk	0.00258738	0.01735	0.022877
Echinococcus granulosus	c src tyrosine kinase	0.00258738	0.01735	0.022877
Echinococcus multilocularis	MAM	0.00461363	0.0455465	0.0600558
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0015277	0.00260389	0.00343338
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.00199993	0.00917528	0.00918182
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.00258738	0.01735	0.022877
Echinococcus granulosus	tyrosine protein kinase ABL1	0.00258738	0.01735	0.022877
Brugia malayi	Immunoglobulin I-set domain containing protein	0.00166994	0.00458317	0.00458317
Loa Loa (eye worm)	TK protein kinase	0.0310375	0.413252	0.413546
Loa Loa (eye worm)	TK/FER protein kinase	0.00258738	0.01735	0.0173623
Loa Loa (eye worm)	TK/FER protein kinase	0.00258738	0.01735	0.0173623
Echinococcus granulosus	MAM	0.00461363	0.0455465	0.0600558
Schistosoma mansoni	ephrin receptor	0.00171228	0.00517236	0.00682007
Loa Loa (eye worm)	TK/FER protein kinase	0.030894	0.411254	0.411547
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.00258738	0.01735	0.022877
Schistosoma mansoni	tyrosine kinase	0.00258738	0.01735	0.022877
Brugia malayi	Immunoglobulin I-set domain containing protein	0.00199993	0.00917528	0.00917528
Loa Loa (eye worm)	hypothetical protein	0.00258738	0.01735	0.0173623
Loa Loa (eye worm)	TK/FER protein kinase	0.00258738	0.01735	0.0173623
Echinococcus multilocularis	activated cdc42 kinase 1	0.0216146	0.282125	0.371999
Onchocerca volvulus		0.00282878	0.0207092	0.398071
Loa Loa (eye worm)	hypothetical protein	0.0296472	0.393904	0.394184
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.00855907	0.10045	0.132449
Echinococcus granulosus	tyrosine protein kinase	0.0310375	0.413252	0.544897
Echinococcus granulosus	roundabout 2	0.00164176	0.00419101	0.00552611
Loa Loa (eye worm)	TK protein kinase	0.00166994	0.00458317	0.00458643
Onchocerca volvulus		0.00258738	0.01735	0.333499
Echinococcus granulosus	slit 2 protein	0.00283839	0.0208429	0.0274827
Loa Loa (eye worm)	TK protein kinase	0.0295534	0.392599	0.392879
Loa Loa (eye worm)	TK/FER protein kinase	0.00258738	0.01735	0.0173623
Brugia malayi	Immunoglobulin I-set domain containing protein	0.00326153	0.0267312	0.0267312
Echinococcus granulosus	tyrosine protein kinase Blk	0.00258738	0.01735	0.022877
Loa Loa (eye worm)	hypothetical protein	0.00461363	0.0455465	0.045579
Echinococcus multilocularis	transfer RNA-Thr	0.0216146	0.282125	0.371999
Loa Loa (eye worm)	hypothetical protein	0.0672907	0.917736	0.91839
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.00258738	0.01735	0.022877
Echinococcus multilocularis	protein KINase family member (kin 25)	0.00855907	0.10045	0.132449
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.00258738	0.01735	0.022877
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.00258738	0.01735	0.022877
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.00258738	0.01735	0.022877
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.00258738	0.01735	0.022877
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.00326153	0.0267312	0.0267502
Brugia malayi	hypothetical protein	0.00461363	0.0455465	0.0455465
Loa Loa (eye worm)	TK/FAK protein kinase	0.0565422	0.768165	0.768712
Brugia malayi	SH2 domain containing protein	0.030894	0.411254	0.411254
Brugia malayi	Protein kinase domain containing protein	0.0310375	0.413252	0.413252
Echinococcus granulosus	tyrosine kinase	0.00258738	0.01735	0.022877
Loa Loa (eye worm)	TK/FER protein kinase	0.00258738	0.01735	0.0173623
Onchocerca volvulus	Tyrosine kinase homolog	0.00166994	0.00458317	0.0880972
Schistosoma mansoni	tyrosine kinase	0.00258738	0.01735	0.022877
Brugia malayi	SH2 domain containing protein	0.00258738	0.01735	0.01735
Brugia malayi	Protein kinase domain containing protein	0.0565422	0.768165	0.768165
Loa Loa (eye worm)	TK/ALK protein kinase	0.0731511	0.999288	1
Echinococcus multilocularis	protein tyrosine kinase	0.0558407	0.758403	1
Onchocerca volvulus		0.00507911	0.052024	1
Loa Loa (eye worm)	TK/FER protein kinase	0.00258738	0.01735	0.0173623
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.00258738	0.01735	0.022877
Loa Loa (eye worm)	TK/ROR protein kinase	0.00166994	0.00458317	0.00458643
Echinococcus granulosus	tyrosine protein kinase Srms	0.00258738	0.01735	0.022877
Onchocerca volvulus		0.00258738	0.01735	0.333499
Echinococcus multilocularis	tyrosine kinase	0.00258738	0.01735	0.022877
Onchocerca volvulus		0.00258738	0.01735	0.333499
Echinococcus granulosus	tyrosine protein kinase Src42A	0.00258738	0.01735	0.022877
Loa Loa (eye worm)	hypothetical protein	0.00461363	0.0455465	0.045579
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.00258738	0.01735	0.022877
Schistosoma mansoni	tyrosine kinase	0.00258738	0.01735	0.022877
Schistosoma mansoni	tyrosine kinase	0.00855907	0.10045	0.132449
Echinococcus multilocularis	tyrosine protein kinase Srms	0.00258738	0.01735	0.022877
Schistosoma mansoni	hypothetical protein	0.00461363	0.0455465	0.0600558
Echinococcus granulosus	activated cdc42 kinase 1	0.0216146	0.282125	0.371999
Loa Loa (eye worm)	hypothetical protein	0.0216146	0.282125	0.282326
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0015277	0.00260389	0.00343338
Schistosoma mansoni	tyrosine kinase	0.00258738	0.01735	0.022877
Onchocerca volvulus		0.00461363	0.0455465	0.875491
Brugia malayi	Protein kinase domain containing protein	0.0732023	1	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.00258738	0.01735	0.022877
Loa Loa (eye worm)	hypothetical protein	0.0296472	0.393904	0.394184
Echinococcus multilocularis	slit 2 protein	0.00283839	0.0208429	0.0274827
Loa Loa (eye worm)	hypothetical protein	0.00283839	0.0208429	0.0208578
Brugia malayi	Protein kinase domain containing protein	0.0216146	0.282125	0.282125
Loa Loa (eye worm)	SRC-1	0.00258738	0.01735	0.0173623
Brugia malayi	Protein kinase domain containing protein	0.00258738	0.01735	0.01735
Brugia malayi	Protein kinase domain containing protein	0.00258738	0.01735	0.01735
Brugia malayi	SRC-1	0.00258738	0.01735	0.01735
Loa Loa (eye worm)	TK/FER protein kinase	0.00258738	0.01735	0.0173623
Loa Loa (eye worm)	TK/ABL protein kinase	0.00258738	0.01735	0.0173623
Brugia malayi	Protein kinase domain containing protein	0.00258738	0.01735	0.01735
Schistosoma mansoni	growth factor receptor-bound protein	0.0015277	0.00260389	0.00343338
Echinococcus granulosus	protein tyrosine kinase	0.0558407	0.758403	1
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.00171228	0.00517236	0.00682007
Schistosoma mansoni	tyrosine kinase	0.00166994	0.00458317	0.00604318

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 137.1 nM	Antimalarial activity against multidrug-resistant Plasmodium falciparum TM91C235 assessed as inhibition of [3H]hypoxanthine incorporation after 96 hrs by microtiter plate scintillation counting	ChEMBL.	21316974
IC50 (functional)	= 202.1 nM	Antimalarial activity against chloroquine-,pyrimethamine-resistant Plasmodium falciparum W2 assessed as inhibition of [3H]hypoxanthine incorporation after 96 hrs by microtiter plate scintillation counting	ChEMBL.	21316974
IC50 (functional)	= 253.6 nM	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 assessed as inhibition of [3H]hypoxanthine incorporation after 96 hrs by microtiter plate scintillation counting	ChEMBL.	21316974

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	21316974

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: CHEMBL1682581

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1510097