TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 410.417 | Formula: C23H22O7
H donors: 1 H acceptors: 3 LogP: 2.51 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)/C=C/C(=O)O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]1O)OC(=O)C2)c1ccccc1
InChi: 1S/C23H22O7/c1-27-16-10-7-14(8-11-16)9-12-18(24)29-21(15-5-3-2-4-6-15)23-20(26)22-17(28-23)13-19(25)30-22/h2-12,17,20-23,26H,13H2,1H3/b12-9+/t17-,20-,21-,22+,23+/m1/s1
InChiKey: CNDHVFKHEWPBFB-MAGDEWFRSA-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 granulosus	tyrosine protein kinase Blk	0.018	0.251	0.2498
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0586	1	1
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0214	0.3137	0.3126
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0069	0.0463	0.0448
Loa Loa (eye worm)	TK protein kinase	0.018	0.251	0.2498
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.0336	0.5383	0.5
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0214	0.3137	0.3126
Onchocerca volvulus		0.0045	0.0016	0.5
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0079	0.0644	0.0629
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0586	1	1
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.0336	0.5383	0.5
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0336	0.5383	0.5376
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0586	1	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0218	0.3216	0.3205
Echinococcus multilocularis	tyrosine protein kinase Srms	0.018	0.251	0.2498
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0131	0.1609	0.1596
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0131	0.1609	0.5
Schistosoma mansoni	adapter molecule crk	0.0069	0.0463	0.086
Echinococcus granulosus	mitogen activated protein kinase 11	0.0586	1	1
Schistosoma mansoni	tyrosine kinase	0.0079	0.0644	0.1196
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0214	0.3137	0.3126
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.0336	0.5383	0.5
Echinococcus granulosus	tyrosine protein kinase HCK	0.0145	0.1866	0.1853
Schistosoma mansoni	growth factor receptor-bound protein	0.0069	0.0463	0.086
Plasmodium falciparum	dihydroorotate dehydrogenase	0.0336	0.5383	0.5
Schistosoma mansoni	growth factor receptor-bound protein	0.0069	0.0463	0.086
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0336	0.5383	0.4498
Loa Loa (eye worm)	TK protein kinase	0.0145	0.1866	0.1853
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0463	0.0448
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0214	0.3137	0.3126
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0069	0.0463	0.0448
Onchocerca volvulus		0.0045	0.0016	0.5
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.0336	0.5383	0.4498
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0079	0.0644	0.0629
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0131	0.1609	0.5
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0336	0.5383	0.5
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.018	0.251	0.2498
Echinococcus multilocularis	c src tyrosine kinase	0.0079	0.0644	0.0629
Entamoeba histolytica	protein kinase, putative	0.0145	0.1866	1
Schistosoma mansoni	tyrosine kinase	0.0045	0.0016	0.003
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0079	0.0644	0.1196
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0131	0.1609	0.5
Brugia malayi	Variant SH3 domain containing protein	0.0069	0.0463	0.0448
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0131	0.1609	0.1596
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.017	0.2329	0.2316
Onchocerca volvulus		0.0045	0.0016	0.5
Echinococcus granulosus	mitogen activated protein kinase 14	0.0586	1	1
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0586	1	1
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0336	0.5383	0.4498
Echinococcus granulosus	tyrosine protein kinase Src42A	0.017	0.2329	0.2316
Brugia malayi	Tyrosine-protein kinase abl-1	0.0079	0.0644	0.0629
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0214	0.3137	0.3126
Brugia malayi	Variant SH3 domain containing protein	0.0069	0.0463	0.0448
Onchocerca volvulus		0.0045	0.0016	0.5
Brugia malayi	protein-tyrosine kinase	0.018	0.251	0.2498
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0131	0.1609	0.1596
Onchocerca volvulus		0.0045	0.0016	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0214	0.3137	0.3126
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0214	0.3137	0.3126
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0214	0.3137	0.3126
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0336	0.5383	0.5376
Schistosoma mansoni	tyrosine kinase	0.0214	0.3137	0.5828
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0131	0.1609	0.5
Echinococcus granulosus	growth factor receptor bound protein 2	0.0069	0.0463	0.0448
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0069	0.0463	0.0448
Echinococcus multilocularis	tyrosine protein kinase Blk	0.018	0.251	0.2498
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0214	0.3137	0.3126
Schistosoma mansoni	nck2/grb4	0.0069	0.0463	0.086
Echinococcus granulosus	NCK adaptor protein	0.0069	0.0463	0.0448
Schistosoma mansoni	dihydroorotate dehydrogenase	0.0336	0.5383	1
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0586	1	1
Schistosoma mansoni	tyrosine kinase	0.0079	0.0644	0.1196
Brugia malayi	SRC-1	0.0214	0.3137	0.3126
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0214	0.3137	0.3126
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0586	1	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0214	0.3137	0.3126
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0131	0.1609	0.5
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0131	0.1609	0.5
Loa Loa (eye worm)	SRC-1	0.0214	0.3137	0.3126
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0586	1	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0214	0.3137	0.3126
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.0336	0.5383	0.5
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0214	0.3137	0.3126
Schistosoma mansoni	tyrosine kinase	0.0045	0.0016	0.003
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.018	0.251	0.2498
Echinococcus granulosus	tyrosine kinase	0.018	0.251	0.2498
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.0336	0.5383	0.5
Echinococcus granulosus	c src tyrosine kinase	0.0079	0.0644	0.0629
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0586	1	1
Echinococcus multilocularis	NCK adaptor protein	0.0069	0.0463	0.0448
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0145	0.1866	0.1853
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0214	0.3137	0.3126
Brugia malayi	Sex muscle abnormal protein 5	0.0069	0.0463	0.0448
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0214	0.3137	0.3126
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0131	0.1609	0.1596
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0131	0.1609	0.8613
Onchocerca volvulus		0.0045	0.0016	0.5
Schistosoma mansoni	tyrosine kinase	0.0214	0.3137	0.5828
Brugia malayi	Zinc finger, C2H2 type family protein	0.0131	0.1609	0.1596
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0079	0.0644	0.0629
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0214	0.3137	0.3126
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0069	0.0463	0.086
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0586	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 3.25 uM	Cytotoxicity against human K562 cells after 72 hrs by MTT assay	ChEMBL.	25259516
IC50 (functional)	= 42.31 uM	Cytotoxicity against human Jurkat cells after 72 hrs by MTT assay	ChEMBL.	25259516

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	25259516

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: CHEMBL3338970

Bibliographic References

No literature references available for this target.

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Detailed information for compound 932981