TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 739.294 | Formula: C40H51ClN2O9
H donors: 2 H acceptors: 4 LogP: 6.83 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: C=CCOCCC[C@@H]1CNC(=O)[C@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C)Cc1ccc(c(c1)Cl)OC
InChi: 1S/C40H51ClN2O9/c1-6-19-49-20-11-14-29-24-42-38(45)31(23-27-17-18-33(48-5)30(41)22-27)43-35(44)16-10-15-32(50-40(47)34(21-25(2)3)51-39(29)46)26(4)36-37(52-36)28-12-8-7-9-13-28/h6-10,12-13,16-18,22,25-26,29,31-32,34,36-37H,1,11,14-15,19-21,23-24H2,2-5H3,(H,42,45)(H,43,44)/b16-10+/t26-,29+,31+,32-,34-,36+,37+/m0/s1
InChiKey: SQXSVZCIXIQLPP-QJJLYXAESA-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
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0068	0.0381	0.0381
Entamoeba histolytica	protein kinase, putative	0.006	0.0149	0.3912
Loa Loa (eye worm)	TK/FER protein kinase	0.0068	0.0381	0.0235
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0068	0.0381	0.0381
Schistosoma mansoni	hypothetical protein	0.0229	0.474	0.474
Toxoplasma gondii	aurora kinase	0.006	0.0149	0.0314
Echinococcus granulosus	dual specificity serine:threonine tyrosine	0.0231	0.477	0.477
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0229	0.474	0.466
Echinococcus granulosus	tyrosine kinase	0.0068	0.0381	0.0381
Loa Loa (eye worm)	SRC-1	0.0068	0.0381	0.0235
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0229	0.474	0.466
Echinococcus granulosus	tyrosine protein kinase Lyn	0.007	0.0434	0.0434
Schistosoma mansoni	serine/threonine protein kinase	0.006	0.0149	0.0149
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0068	0.0381	0.0381
Brugia malayi	SRC-1	0.0068	0.0381	0.0235
Echinococcus multilocularis	carbonic anhydrase	0.0229	0.474	0.474
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0068	0.0381	0.0381
Brugia malayi	Protein kinase domain containing protein	0.0068	0.0381	0.0235
Loa Loa (eye worm)	TK/FER protein kinase	0.0068	0.0381	0.0235
Schistosoma mansoni	dual specificity serine/threonine tyrosine kinase	0.0231	0.477	0.477
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0068	0.0381	0.0381
Plasmodium falciparum	serine/threonine protein kinase, putative	0.006	0.0149	0.0314
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.006	0.0149	0.0149
Echinococcus multilocularis	tyrosine protein kinase shark	0.0068	0.0381	0.0381
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0068	0.0381	0.0381
Loa Loa (eye worm)	TK/FER protein kinase	0.0068	0.0381	0.0235
Entamoeba histolytica	protein kinase , putative	0.006	0.0149	0.3912
Trichomonas vaginalis	CAMK family protein kinase	0.0231	0.477	1
Loa Loa (eye worm)	hypothetical protein	0.0229	0.474	0.466
Loa Loa (eye worm)	hypothetical protein	0.0229	0.474	0.466
Brugia malayi	Protein kinase domain containing protein	0.0231	0.477	0.4691
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0068	0.0381	0.0381
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0068	0.0381	0.0381
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0068	0.0381	0.0381
Echinococcus granulosus	aurora kinase A	0.006	0.0149	0.0149
Echinococcus multilocularis	aurora kinase A	0.006	0.0149	0.0149
Echinococcus granulosus	tyrosine protein kinase Srms	0.0068	0.0381	0.0381
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0229	0.474	0.466
Loa Loa (eye worm)	TK/FER protein kinase	0.0068	0.0381	0.0235
Echinococcus granulosus	carbonic anhydrase	0.0229	0.474	0.474
Plasmodium falciparum	carbonic anhydrase	0.0229	0.474	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0068	0.0381	0.0381
Brugia malayi	SH2 domain containing protein	0.0068	0.0381	0.0235
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0068	0.0381	0.0381
Brugia malayi	SH2 domain containing protein	0.0068	0.0381	0.0235
Schistosoma mansoni	tyrosine kinase	0.0068	0.0381	0.0381
Loa Loa (eye worm)	hypothetical protein	0.0229	0.474	0.466
Brugia malayi	Protein kinase domain containing protein	0.0068	0.0381	0.0235
Echinococcus multilocularis	carbonic anhydrase	0.0229	0.474	0.474
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0068	0.0381	0.0381
Loa Loa (eye worm)	TK/FER protein kinase	0.0068	0.0381	0.0235
Schistosoma mansoni	carbonic anhydrase-related	0.0229	0.474	0.474
Schistosoma mansoni	protein kinase	0.006	0.0149	0.0149
Loa Loa (eye worm)	TK/FER protein kinase	0.0068	0.0381	0.0235
Entamoeba histolytica	protein kinase, putative	0.006	0.0149	0.3912
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0068	0.0381	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0068	0.0381	0.0235
Schistosoma mansoni	tyrosine kinase	0.0068	0.0381	0.0381
Trypanosoma brucei	aurora B kinase	0.006	0.0149	0.0149
Loa Loa (eye worm)	TK protein kinase	0.0068	0.0381	0.0235
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0068	0.0381	0.0381
Onchocerca volvulus	Dual specificity protein kinase TTK homolog	0.0231	0.477	1
Echinococcus granulosus	tyrosine protein kinase Blk	0.0068	0.0381	0.0381
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0229	0.474	0.466
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.006	0.0149	0.5
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0068	0.0381	0.0381
Loa Loa (eye worm)	TTK protein kinase	0.0231	0.477	0.4691
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0068	0.0381	0.0381
Brugia malayi	Protein kinase domain containing protein	0.0068	0.0381	0.0235
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0229	0.474	0.466
Trypanosoma cruzi	aurora B kinase, putative	0.006	0.0149	0.0149
Brugia malayi	Protein kinase domain containing protein	0.0068	0.0381	0.0235
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0068	0.0381	0.0381
Giardia lamblia	Kinase, TTK	0.0231	0.477	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0068	0.0381	0.0381
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0068	0.0381	0.0381
Echinococcus granulosus	carbonic anhydrase	0.0229	0.474	0.474
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.006	0.0149	0.0149
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0068	0.0381	0.0381
Trichomonas vaginalis	CAMK family protein kinase	0.0231	0.477	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0068	0.0381	0.0381
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0068	0.0381	0.0381
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.006	0.0149	0.3912
Echinococcus multilocularis	dual specificity serine:threonine tyrosine	0.0231	0.477	0.477
Schistosoma mansoni	carbonic anhydrase	0.0229	0.474	0.474
Schistosoma mansoni	tyrosine kinase	0.0068	0.0381	0.0381
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0068	0.0381	0.0381
Brugia malayi	Protein kinase domain containing protein	0.0068	0.0381	0.0235
Schistosoma mansoni	tyrosine kinase	0.0068	0.0381	0.0381
Leishmania major	protein kinase, putative	0.006	0.0149	0.0149
Echinococcus multilocularis	carbonic anhydrase	0.0229	0.474	0.474
Toxoplasma gondii	hypothetical protein	0.0229	0.474	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0068	0.0381	0.0235
Schistosoma mansoni	tyrosine kinase	0.0068	0.0381	0.0381
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.006	0.0149	0.3912
Echinococcus granulosus	c src tyrosine kinase	0.0068	0.0381	0.0381
Loa Loa (eye worm)	TK/FER protein kinase	0.0068	0.0381	0.0235
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0068	0.0381	0.0381
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0068	0.0381	0.0381
Schistosoma mansoni	carbonic anhydrase-related	0.0229	0.474	0.474
Brugia malayi	Tyrosine-protein kinase abl-1	0.0068	0.0381	0.0235
Echinococcus granulosus	carbonic anhydrase	0.0229	0.474	0.474
Echinococcus granulosus	tyrosine protein kinase shark	0.0068	0.0381	0.0381
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0229	0.474	0.466
Brugia malayi	hypothetical protein	0.0068	0.0381	0.0235
Entamoeba histolytica	protein kinase domain containing protein	0.006	0.0149	0.3912
Echinococcus granulosus	tyrosine kinase	0.0068	0.0381	0.0381
Echinococcus multilocularis	tyrosine kinase	0.0068	0.0381	0.0381
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0068	0.0381	0.0381
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0381	0.0235
Brugia malayi	protein-tyrosine kinase	0.0068	0.0381	0.0235
Loa Loa (eye worm)	TK/FER protein kinase	0.0068	0.0381	0.0235
Schistosoma mansoni	tyrosine kinase	0.0068	0.0381	0.0381
Loa Loa (eye worm)	TK/ABL protein kinase	0.0068	0.0381	0.0235
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.006	0.0149	0.3912
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0068	0.0381	0.0381
Echinococcus multilocularis	c src tyrosine kinase	0.0068	0.0381	0.0381
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0068	0.0381	0.0381
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0068	0.0381	0.0381
Schistosoma mansoni	carbonic anhydrase-related	0.0229	0.474	0.474

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: CHEMBL2324840

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 1726960