TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 458.549 | Formula: C28H30N2O4
H donors: 1 H acceptors: 1 LogP: 3.92 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)/C=C/C(=O)N[C@@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC
InChi: 1S/C28H30N2O4/c1-30-15-14-28-20-10-11-21(29-24(31)13-6-17-4-8-19(32-2)9-5-17)27(28)34-26-23(33-3)12-7-18(25(26)28)16-22(20)30/h4-13,20-22,27H,14-16H2,1-3H3,(H,29,31)/b13-6+/t20-,21+,22+,27-,28-/m0/s1
InChiKey: JMZGAHIKVXMRSE-QXTCFCJWSA-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

Species	Target name	Source	Bibliographic reference
Mus musculus	opioid receptor, kappa 1	Starlite/ChEMBL	References
Mus musculus	opioid receptor, mu 1	Starlite/ChEMBL	References
Mus musculus	opioid receptor, delta 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tm gpcr rhodopsin	Get druggable targets OG5_139759	All targets in OG5_139759
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Get druggable targets OG5_139759	All targets in OG5_139759

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	hypothetical protein	opioid receptor, kappa 1	380 aa	323 aa	20.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.1249	0.9838	1
Entamoeba histolytica	hypothetical protein, conserved	0.002	0	0.5
Trypanosoma cruzi	protein kinase, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.1249	0.9838	1
Echinococcus granulosus	tm gpcr rhodopsin	0.0634	0.4913	0.4994
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trichomonas vaginalis	serine/threonine-protein kinase wnk, putative	0.002	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	cysteine surface protein, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Plasmodium falciparum	tyrosine kinase-like protein	0.002	0	0.5
Onchocerca volvulus		0.002	0	0.5
Entamoeba histolytica	hypothetical protein	0.002	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.1249	0.9838	1
Trichomonas vaginalis	conserved hypothetical protein	0.002	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	protein kinase, putative	0.002	0	0.5
Entamoeba histolytica	protein kinase, putative	0.002	0	0.5
Onchocerca volvulus		0.002	0	0.5
Entamoeba histolytica	serine/threonine kinase, putative	0.002	0	0.5
Trichomonas vaginalis	protein tyrosine kinase, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trypanosoma brucei	STE/STE11 serine/threonine-protein kinase, putative	0.002	0	0.5
Entamoeba histolytica	hypothetical protein	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Onchocerca volvulus		0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Loa Loa (eye worm)	TKL/MLK/LZK protein kinase	0.1249	0.9838	1
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Onchocerca volvulus		0.002	0	0.5
Trypanosoma brucei	protein kinase, putative	0.002	0	0.5
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.002	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.002	0	0.5
Onchocerca volvulus		0.002	0	0.5
Entamoeba histolytica	protein kinase, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Entamoeba histolytica	tyrosine- protein kinase 2, putative	0.002	0	0.5
Entamoeba histolytica	hypothetical protein	0.002	0	0.5
Trichomonas vaginalis	TK family protein kinase	0.002	0	0.5
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.002	0	0.5
Entamoeba histolytica	protein kinase, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Plasmodium falciparum	protein kinase, putative	0.002	0	0.5
Trypanosoma brucei	Flagellum attachment zone protein 20	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Entamoeba histolytica	protein kinase, putative	0.002	0	0.5
Entamoeba histolytica	protein kinase, putative	0.002	0	0.5
Entamoeba histolytica	tyrosin kinase, putative	0.002	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.002	0	0.5
Entamoeba histolytica	serine/threonine kinase, putative	0.002	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.002	0	0.5
Entamoeba histolytica	hypothetical protein	0.002	0	0.5
Plasmodium vivax	protein kinase, putative	0.002	0	0.5
Trichomonas vaginalis	serine-threonine protein kinase, putative	0.002	0	0.5
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1249	0.9838	1
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Entamoeba histolytica	protein kinase, putative	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Toxoplasma gondii	STE kinase	0.002	0	0.5
Entamoeba histolytica	protein kinase, putative	0.002	0	0.5
Leishmania major	protein kinase, putative	0.002	0	0.5
Onchocerca volvulus		0.002	0	0.5
Entamoeba histolytica	protein kinase, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Entamoeba histolytica	tyrosin kinase, putative	0.002	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.002	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.002	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.002	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.002	0	0.5
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.002	0	0.5
Brugia malayi	Protein kinase domain containing protein	0.1249	0.9838	1
Leishmania major	hypothetical protein, conserved	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Giardia lamblia	Kinase, NEK	0.002	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.002	0	0.5
Entamoeba histolytica	protein kinase, putative	0.002	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.002	0	0.5
Onchocerca volvulus		0.002	0	0.5
Entamoeba histolytica	hypothetical protein	0.002	0	0.5
Giardia lamblia	Kinase	0.002	0	0.5
Entamoeba histolytica	hypothetical protein	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Onchocerca volvulus		0.002	0	0.5
Toxoplasma gondii	Tyrosine kinase-like (TKL) protein	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.002	0	0.5
Entamoeba histolytica	protein kinase, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trypanosoma brucei	AGC/RSK family serine/threonine kinase, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Onchocerca volvulus		0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Entamoeba histolytica	serine/threonine kinase, putative	0.002	0	0.5
Entamoeba histolytica	protein kinase, putative	0.002	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.002	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.002	0	0.5
Trichomonas vaginalis	STE family protein kinase	0.002	0	0.5
Trichomonas vaginalis	br serine/threonine-protein kinase, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.002	0	0.5
Plasmodium vivax	tyrosine kinase-like protein, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	leucine-rich repeat domain-containing protein	0.002	0	0.5
Plasmodium vivax	tyrosine kinase-like protein, putative	0.002	0	0.5
Entamoeba histolytica	protein kinase, putative	0.002	0	0.5
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	receptor protein kinase, putative	0.002	0	0.5
Onchocerca volvulus	Tyrosine kinase homolog	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Toxoplasma gondii	protein kinase domain-containing protein	0.002	0	0.5
Trypanosoma brucei	Pseudokinase, putative	0.002	0	0.5
Entamoeba histolytica	hypothetical protein	0.002	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	hypothetical protein	0.002	0	0.5
Giardia lamblia	Protein 21.1	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.002	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.002	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.002	0	0.5
Plasmodium falciparum	tyrosine kinase-like protein	0.002	0	0.5
Onchocerca volvulus	Tyrosine kinase receptor Cad96Ca homolog	0.002	0	0.5
Onchocerca volvulus		0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0634	0.4913	0.4994
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.002	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.002	0	0.5
Entamoeba histolytica	serine/threonine kinase, putative	0.002	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.002	0	0.5
Entamoeba histolytica	ankyrin repeat protein	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.002	0	0.5
Onchocerca volvulus		0.002	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.002	0	0.5
Entamoeba histolytica	hypothetical protein	0.002	0	0.5
Entamoeba histolytica	hypothetical protein	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	hypothetical protein	0.002	0	0.5
Entamoeba histolytica	protein kinase, putative	0.002	0	0.5
Entamoeba histolytica	protein kinase, putative	0.002	0	0.5
Entamoeba histolytica	serine/threonine kinase, putative	0.002	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Onchocerca volvulus		0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Toxoplasma gondii	protein kinase	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.002	0	0.5
Entamoeba histolytica	protein kinase with ankyrin repeats, putative	0.002	0	0.5
Entamoeba histolytica	protein kinase, putative	0.002	0	0.5
Giardia lamblia	Kinase, NEK	0.002	0	0.5
Trichomonas vaginalis	protein kinase atn1, putative	0.002	0	0.5
Trypanosoma cruzi	protein kinase, putative	0.002	0	0.5
Entamoeba histolytica	tyrosin kinase, putative	0.002	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.002	0	0.5
Leishmania major	protein kinase, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	serine/threonine kinase, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	ankyrin repeat protein	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Plasmodium falciparum	protein kinase, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	protein kinase, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Onchocerca volvulus		0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	protein kinase, putative	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Plasmodium falciparum	protein kinase, putative	0.002	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.002	0	0.5
Toxoplasma gondii	Tyrosine kinase-like (TKL) protein	0.002	0	0.5
Entamoeba histolytica	receptor protein kinase, putative	0.002	0	0.5
Entamoeba histolytica	tyrosin kinase, putative	0.002	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Entamoeba histolytica	protein kinase, putative	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5
Onchocerca volvulus		0.002	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.002	0	0.5
Onchocerca volvulus		0.002	0	0.5
Toxoplasma gondii	calcium dependent protein kinase CDPK8	0.002	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.002	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	> 10 mg kg-1	Analgesic activity in sc dosed CD1 mouse assessed as increase in pain threshold by tail flick method	ChEMBL.	24103580
Ki (binding)	= 25.16 nM	Displacement of [125I]-BNtxA from mouse cloned mu opioid receptor expressed in CHO cells after 90 mins	ChEMBL.	24103580
Ki (binding)	> 100 nM	Displacement of [125I]-BNtxA from mouse cloned delta opioid receptor expressed in CHO cells after 90 mins	ChEMBL.	24103580
Ki (binding)	> 100 nM	Displacement of [125I]-BNtxA from mouse cloned kappa opioid receptor expressed in CHO cells after 90 mins	ChEMBL.	24103580

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: CHEMBL2437061

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1789274