TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 783.992 | Formula: C46H61N3O8
H donors: 3 H acceptors: 4 LogP: 10.05 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: O=CN[C@H](C(=O)NC/C(=C/C=C(/[C@H]1OC(=O)/C=C/[C@H](C)/C=C/C(=C/[C@@H](OC)C/C=C/C(=C\CC[C@@H](/C=C/C=C/[C@@H]1C)OC)/C)/C)\C)/C)OC(=O)Nc1ccccc1
InChi: 1S/C46H61N3O8/c1-33-16-14-22-40(54-7)21-13-12-18-37(5)43(56-42(51)29-27-34(2)24-25-35(3)30-41(55-8)23-15-17-33)38(6)28-26-36(4)31-47-44(52)45(48-32-50)57-46(53)49-39-19-10-9-11-20-39/h9-13,15-21,24-30,32,34,37,40-41,43,45H,14,22-23,31H2,1-8H3,(H,47,52)(H,48,50)(H,49,53)/b17-15+,18-12+,21-13+,25-24+,29-27+,33-16-,35-30+,36-26+,38-28+/t34-,37+,40-,41+,43+,45+/m1/s1
InChiKey: AVWDJAJZCFHTIJ-ATOYWRCWSA-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
Schistosoma mansoni	tyrosine kinase	0.0019	0.024	0.0435
Echinococcus granulosus	beta hexosaminidase subunit alpha	0.0111	0.3295	0.5977
Schistosoma mansoni	adapter molecule crk	0.0017	0.0161	0.0292
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0019	0.024	0.0435
Entamoeba histolytica	beta-N-acetylhexosaminidase, putative	0.0177	0.5512	1
Loa Loa (eye worm)	glycosyl hydrolase family 20	0.0177	0.5512	1
Loa Loa (eye worm)	SRC-1	0.0019	0.024	0.0435
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0017	0.0161	0.0292
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0019	0.024	0.0435
Trypanosoma cruzi	mitochondrial structure specific endonuclease I (SSE-1), putative	0.004	0.0922	0.3395
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0019	0.024	0.0435
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0019	0.024	0.0435
Plasmodium falciparum	telomerase reverse transcriptase	0.0085	0.2443	1
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0111	0.3295	1
Echinococcus multilocularis	NCK adaptor protein	0.0017	0.0161	0.0292
Brugia malayi	Variant SH3 domain containing protein	0.0017	0.0161	0.0029
Schistosoma mansoni	growth factor receptor-bound protein	0.0017	0.0161	0.0292
Schistosoma mansoni	beta-hexosaminidase B	0.0177	0.5512	1
Echinococcus multilocularis	c src tyrosine kinase	0.0019	0.024	0.0435
Schistosoma mansoni	growth factor receptor-bound protein	0.0017	0.0161	0.0292
Schistosoma mansoni	tyrosine kinase	0.0019	0.024	0.0435
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0019	0.024	0.0435
Brugia malayi	Variant SH3 domain containing protein	0.0017	0.0161	0.0029
Trypanosoma brucei	telomerase reverse transcriptase	0.0085	0.2443	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0019	0.024	0.0435
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0019	0.024	0.0435
Plasmodium falciparum	5'-3' exonuclease, N-terminal resolvase-like domain, putative	0.004	0.0922	0.3395
Trypanosoma brucei	mitochondrial structure specific endonuclease I (SSE-1), putative	0.004	0.0922	0.3395
Schistosoma mansoni	nck2/grb4	0.0017	0.0161	0.0292
Chlamydia trachomatis	DNA polymerase I	0.0056	0.146	0.5
Wolbachia endosymbiont of Brugia malayi	DNA polymerase I	0.0056	0.146	0.5
Brugia malayi	Glycosyl hydrolase family 20, catalytic domain containing protein	0.0041	0.0975	0.1188
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0019	0.024	0.0435
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0085	0.2443	1
Leishmania major	telomerase reverse transcriptase, putative	0.0085	0.2443	1
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0019	0.024	0.0435
Mycobacterium ulcerans	DNA polymerase I	0.0056	0.146	1
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0111	0.3295	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.0019	0.024	0.0142
Trypanosoma cruzi	mitochondrial structure specific endonuclease I (SSE-1), putative	0.004	0.0922	0.3395
Leishmania major	mitochondrial structure specific endonuclease I (SSE-1), putative	0.004	0.0922	0.3395
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0017	0.0161	0.0292
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0019	0.024	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0141	0.0255
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0019	0.024	0.0435
Schistosoma mansoni	DNA polymerase I	0.0016	0.0141	0.0255
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0019	0.024	0.0435
Brugia malayi	Sex muscle abnormal protein 5	0.0017	0.0161	0.0029
Toxoplasma gondii	5'-3' exonuclease, N-terminal resolvase family domain-containing protein	0.0019	0.0249	0.0472
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0019	0.024	0.0435
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0017	0.0161	0.0292
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0019	0.024	0.0435
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0019	0.024	0.0435
Echinococcus multilocularis	beta hexosaminidase subunit beta	0.0177	0.5512	1
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0019	0.024	0.0435
Brugia malayi	Glycosyl hydrolase family 20, catalytic domain containing protein	0.0041	0.0975	0.1188
Entamoeba histolytica	beta-N-acetylhexosaminidase, alpha subunit	0.0177	0.5512	1
Giardia lamblia	Telomerase catalytic subunit	0.0085	0.2443	0.5
Onchocerca volvulus	Hexosaminidase D homolog	0.0041	0.0975	0.0975
Brugia malayi	SRC-1	0.0019	0.024	0.0142
Echinococcus granulosus	beta hexosaminidase subunit beta	0.0177	0.5512	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0019	0.024	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0975	0.1768
Brugia malayi	Telomerase reverse transcriptase	0.0227	0.716	1
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0085	0.2443	1
Schistosoma mansoni	tyrosine kinase	0.0019	0.024	0.0435
Echinococcus granulosus	growth factor receptor bound protein 2	0.0017	0.0161	0.0292
Echinococcus granulosus	c src tyrosine kinase	0.0019	0.024	0.0435
Brugia malayi	Glycosyl hydrolase family 20, catalytic domain containing protein	0.0177	0.5512	0.7652
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0111	0.3295	1
Mycobacterium tuberculosis	Probable DNA polymerase I PolA	0.0056	0.146	1
Mycobacterium leprae	PROBABLE DNA POLYMERASE I POLA	0.0056	0.146	0.5
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0085	0.2443	1
Treponema pallidum	DNA polymerase I (polA)	0.0056	0.146	0.5
Echinococcus granulosus	NCK adaptor protein	0.0017	0.0161	0.0292
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0019	0.024	0.0435
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0019	0.024	0.0435
Trichomonas vaginalis	beta-hexosaminidase B, putative	0.0111	0.3295	1
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0041	0.0975	0.2644
Plasmodium vivax	5'-3' exonuclease, N-terminal resolvase-like domain, putative	0.004	0.0922	0.3395
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0019	0.024	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0161	0.0292
Entamoeba histolytica	beta-N-acetylhexosaminidase, putative	0.0177	0.5512	1
Entamoeba histolytica	beta-N-acetylhexosaminidase, beta subunit	0.0177	0.5512	1
Toxoplasma gondii	RNA-directed DNA polymerase	0.0085	0.2443	1
Echinococcus multilocularis	beta hexosaminidase subunit alpha	0.0111	0.3295	0.5977
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0975	0.1768
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0019	0.024	0.0435
Schistosoma mansoni	beta-hexosaminidase B	0.0177	0.5512	1
Schistosoma mansoni	tyrosine kinase	0.0019	0.024	0.0435
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0017	0.0161	0.0292

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 7.5 nM	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	ChEMBL.	17337191
GI50 (functional)	= 7.5 nM	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	ChEMBL.	17337191
GI50 (functional)	= 12 nM	Antiproliferative activity against human MDA231 cells after 72 hrs by MTT assay	ChEMBL.	17337191
GI50 (functional)	= 15.3 nM	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	ChEMBL.	17337191
GI50 (functional)	= 15.3 nM	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	ChEMBL.	17337191
GI50 (functional)	= 20 nM	Antiproliferative activity against human SKBr3 cells after 72 hrs by MTT assay	ChEMBL.	17337191
GI50 (functional)	= 20 nM	Antiproliferative activity against human SKBr3 cells after 72 hrs by MTT assay	ChEMBL.	17337191

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

1 literature reference was collected for this gene.

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Detailed information for compound 424847