TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 354.4 | Formula: C20H22N2O4
H donors: 2 H acceptors: 3 LogP: 1.13 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C1=C2Nc3c([C@]42[C@H]2C[C@@H]1[C@H](C[N+]2(CC4)[O-])C(=O)C)cccc3
InChi: 1S/C20H22N2O4/c1-11(23)13-10-22(25)8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)26-2)12(13)9-16(20)22/h3-6,12-13,16,21H,7-10H2,1-2H3/t12-,13-,16-,20+,22?/m1/s1
InChiKey: DHECBQUIZKPOOU-GEALIGENSA-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	amine oxidase	0.0327	0.1255	0.1244
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0327	0.1255	1
Echinococcus granulosus	growth factor receptor bound protein 2	0.0032	0.006	0.0053
Schistosoma mansoni	tyrosine kinase	0.0037	0.0079	0.0066
Toxoplasma gondii	histone lysine-specific demethylase	0.0327	0.1255	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.006	0.037
Trypanosoma brucei	aurora B kinase	0.0117	0.0405	0.5
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0327	0.1255	0.1432
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0037	0.0079	0.0074
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0037	0.0079	0.0064
Trichomonas vaginalis	AGC family protein kinase	0.0117	0.0405	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0037	0.0079	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0032	0.0141
Schistosoma mansoni	tyrosine kinase	0.0037	0.0079	0.0066
Plasmodium falciparum	protoporphyrinogen oxidase	0.0327	0.1255	1
Entamoeba histolytica	protein kinase domain containing protein	0.0117	0.0405	1
Schistosoma mansoni	serine/threonine protein kinase	0.0117	0.0405	0.0393
Echinococcus multilocularis	c src tyrosine kinase	0.0037	0.0079	0.0064
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0899	0.3568	0.4104
Schistosoma mansoni	adapter molecule crk	0.0032	0.006	0.0048
Plasmodium vivax	hypothetical protein, conserved	0.0327	0.1255	1
Brugia malayi	Variant SH3 domain containing protein	0.0032	0.006	0.037
Entamoeba histolytica	protein kinase , putative	0.0117	0.0405	1
Echinococcus multilocularis		0.0327	0.1255	0.1242
Trichomonas vaginalis	AGC family protein kinase	0.0117	0.0405	0.5
Echinococcus multilocularis	NCK adaptor protein	0.0032	0.006	0.0046
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0032	0.006	0.037
Loa Loa (eye worm)	hypothetical protein	0.0327	0.1255	1
Schistosoma mansoni	tyrosine kinase	0.0883	0.3504	0.3496
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0117	0.0405	1
Echinococcus granulosus	arf GAP with SH3 domain ANK repeat and PH	0.0025	0.003	0.0018
Leishmania major	UDP-galactopyranose mutase	0.0327	0.1255	1
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0025	0.0032	0.0141
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0327	0.1255	0.1242
Loa Loa (eye worm)	AUR protein kinase	0.0117	0.0405	0.3148
Echinococcus multilocularis	protoporphyrinogen oxidase	0.2488	1	1
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.2488	1	1
Brugia malayi	serine/threonine protein kinase 6	0.0117	0.0405	0.3148
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0899	0.3568	0.3559
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0037	0.0079	0.0064
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0037	0.0079	0.0074
Brugia malayi	amine oxidase, flavin-containing family protein	0.0327	0.1255	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0037	0.0079	0.0064
Entamoeba histolytica	protein kinase, putative	0.0117	0.0405	1
Schistosoma mansoni	growth factor receptor-bound protein	0.0032	0.006	0.0048
Brugia malayi	Tyrosine-protein kinase abl-1	0.0037	0.0079	0.0519
Trichomonas vaginalis	AGC family protein kinase	0.0117	0.0405	0.5
Loa Loa (eye worm)	hypothetical protein	0.0327	0.1255	1
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0327	0.1255	1
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0037	0.0079	0.0074
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.2488	1	0.5
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0037	0.0079	0.0064
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0327	0.1255	1
Echinococcus granulosus	protoporphyrinogen oxidase	0.2161	0.8675	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0037	0.0079	0.0074
Entamoeba histolytica	protein kinase, putative	0.0117	0.0405	1
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0327	0.1255	1
Brugia malayi	serine/threonine-protein kinase 6	0.0117	0.0405	0.3148
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0032	0.006	0.037
Trichomonas vaginalis	AGC family protein kinase	0.0117	0.0405	0.5
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0037	0.0079	0.0064
Giardia lamblia	Aurora kinase	0.0117	0.0405	0.5
Loa Loa (eye worm)	SRC-1	0.0037	0.0079	0.0519
Brugia malayi	Variant SH3 domain containing protein	0.0032	0.006	0.037
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0021	0.0015	0.0362
Schistosoma mansoni	development and differentiation-enhancing factor ddef	0.0025	0.003	0.0017
Schistosoma mansoni	tyrosine kinase	0.0037	0.0079	0.0066
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0327	0.1255	1
Schistosoma mansoni	tyrosine kinase	0.0021	0.0015	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0327	0.1255	1
Schistosoma mansoni	growth factor receptor-bound protein	0.0032	0.006	0.0048
Echinococcus granulosus	c src tyrosine kinase	0.0037	0.0079	0.0074
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0037	0.0079	0.0066
Echinococcus granulosus	NCK adaptor protein	0.0032	0.006	0.0053
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0327	0.1255	1
Echinococcus multilocularis	aurora kinase A	0.0117	0.0405	0.0391
Brugia malayi	Variant SH3 domain containing protein	0.0025	0.0032	0.0141
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0037	0.0079	0.0064
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0037	0.0079	0.0074
Brugia malayi	SWIRM domain containing protein	0.0327	0.1255	1
Brugia malayi	Sex muscle abnormal protein 5	0.0032	0.006	0.037
Brugia malayi	hypothetical protein	0.0327	0.1255	1
Schistosoma mansoni	nck2/grb4	0.0032	0.006	0.0048
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0327	0.1255	0.1244
Schistosoma mansoni	amine oxidase	0.0327	0.1255	0.1244
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0037	0.0079	0.0064
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0032	0.006	0.0046
Brugia malayi	serine/threonine kinase 12	0.0117	0.0405	0.3148
Echinococcus granulosus	aurora kinase A	0.0117	0.0405	0.0451
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0038	0.0083	0.0079
Loa Loa (eye worm)	AUR protein kinase	0.0117	0.0405	0.3148
Schistosoma mansoni	tyrosine kinase	0.0037	0.0079	0.0066
Mycobacterium tuberculosis	Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO)	0.2161	0.8675	1
Echinococcus multilocularis	arf GAP with SH3 domain, ANK repeat and PH	0.0025	0.003	0.0016
Plasmodium vivax	hypothetical protein, conserved	0.0327	0.1255	1
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.2488	1	1
Entamoeba histolytica	hypothetical protein	0.0025	0.003	0.0752
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0117	0.0405	0.0391
Loa Loa (eye worm)	hypothetical protein	0.0327	0.1255	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0037	0.0079	0.0074
Loa Loa (eye worm)	AUR protein kinase	0.0117	0.0405	0.3148
Loa Loa (eye worm)	hypothetical protein	0.0327	0.1255	1
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0327	0.1255	1
Brugia malayi	SRC-1	0.0037	0.0079	0.0519
Schistosoma mansoni	protein kinase	0.0117	0.0405	0.0393
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0037	0.0079	0.0064
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0117	0.0405	0.0451
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0037	0.0079	0.0064
Schistosoma mansoni	vav2	0.0025	0.0032	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0327	0.1255	1
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0117	0.0405	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0032	0.006	0.0048
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0037	0.0079	0.0064
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0327	0.1255	0.1432
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0117	0.0405	1
Onchocerca volvulus		0.0327	0.1255	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 100 uM	Inhibition of mushroom tyrosinase	ChEMBL.	20576577

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: CHEMBL1163798

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1573691