TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 406.517 | Formula: C25H30N2O3
H donors: 2 H acceptors: 2 LogP: 4.33 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: C/C=C/C(=O)N[C@@H]1CC[C@@](CC1)(CNC(=O)c1ccccc1OC)c1ccccc1
InChi: 1S/C25H30N2O3/c1-3-9-23(28)27-20-14-16-25(17-15-20,19-10-5-4-6-11-19)18-26-24(29)21-12-7-8-13-22(21)30-2/h3-13,20H,14-18H2,1-2H3,(H,26,29)(H,27,28)/b9-3+/t20-,25-
InChiKey: AXDJCFLQRCIEQQ-ZVAUEBCSSA-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
Homo sapiens	potassium voltage-gated channel, shaker-related subfamily, member 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_127659	All targets in OG5_127659
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127659	All targets in OG5_127659
Echinococcus multilocularis	potassium voltage gated channel protein	Get druggable targets OG5_127659	All targets in OG5_127659
Echinococcus granulosus	potassium voltage gated channel protein	Get druggable targets OG5_127659	All targets in OG5_127659
Echinococcus multilocularis	potassium voltage gated channel subfamily A	Get druggable targets OG5_127659	All targets in OG5_127659
Schistosoma japonicum	Potassium voltage-gated channel subfamily A member 5, putative	Get druggable targets OG5_127659	All targets in OG5_127659
Brugia malayi	Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit	Get druggable targets OG5_127659	All targets in OG5_127659
Schistosoma japonicum	ko:K04876 potassium voltage-gated channel, Shaker-related subfamily A, member, putative	Get druggable targets OG5_127659	All targets in OG5_127659
Schistosoma japonicum	Potassium voltage-gated channel protein Shaker, putative	Get druggable targets OG5_127659	All targets in OG5_127659
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_127659	All targets in OG5_127659
Echinococcus granulosus	potassium voltage gated channel subfamily A	Get druggable targets OG5_127659	All targets in OG5_127659

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	shaker cognate	potassium voltage-gated channel, shaker-related subfamily, member 3	575 aa	465 aa	34.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0118	0.3787	0.3787
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.004	0.1088	0.1104
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.004	0.1088	0.1104
Mycobacterium tuberculosis	Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase)	0.0125	0.4045	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.004	0.1088	0.1389
Entamoeba histolytica	adenosylhomocysteinase, putative	0.0125	0.4045	0.5
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.004	0.1088	0.1088
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.0125	0.4045	1
Loa Loa (eye worm)	hypothetical protein	0.0235	0.7833	0.7833
Loa Loa (eye worm)	hypothetical protein	0.004	0.1088	0.1088
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.004	0.1088	0.1104
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.004	0.1088	0.1389
Brugia malayi	hypothetical protein	0.004	0.1088	0.1389
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0235	0.7833	0.795
Echinococcus multilocularis	serotonin transporter	0.0235	0.7833	0.7833
Schistosoma mansoni	adenosylhomocysteinase	0.0078	0.2392	0.2428
Schistosoma mansoni	sodium-dependent amino acid transporter	0.004	0.1088	0.1104
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.004	0.1088	0.1104
Brugia malayi	Tyrosine-protein kinase abl-1	0.018	0.5922	0.756
Schistosoma mansoni	voltage-gated potassium channel	0.0104	0.3291	0.334
Plasmodium falciparum	adenosylhomocysteinase	0.0125	0.4045	1
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0235	0.7833	0.7833
Schistosoma mansoni	sodium/chloride dependent transporter	0.004	0.1088	0.1104
Toxoplasma gondii	adenosylhomocysteinase, putative	0.0125	0.4045	1
Echinococcus multilocularis	potassium voltage gated channel subfamily A	0.0099	0.3135	0.3135
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.004	0.1088	0.1104
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.004	0.1088	0.1088
Loa Loa (eye worm)	hypothetical protein	0.004	0.1088	0.1088
Loa Loa (eye worm)	hypothetical protein	0.004	0.1088	0.1088
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.004	0.1088	0.1088
Schistosoma mansoni	adenosylhomocysteinase	0.0125	0.4045	0.4105
Onchocerca volvulus		0.0235	0.7833	1
Schistosoma mansoni	voltage-gated potassium channel	0.0104	0.3291	0.334
Loa Loa (eye worm)	hypothetical protein	0.004	0.1088	0.1088
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.004	0.1088	0.1088
Schistosoma mansoni	adenosylhomocysteinase	0.0078	0.2392	0.2428
Echinococcus granulosus	sodium and chloride dependent glycine	0.004	0.1088	0.1088
Echinococcus granulosus	potassium voltage gated channel protein	0.0104	0.3291	0.3291
Echinococcus granulosus	serotonin transporter	0.0235	0.7833	0.7833
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.004	0.1088	0.1104
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.004	0.1088	0.1088
Plasmodium vivax	adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative	0.0125	0.4045	1
Loa Loa (eye worm)	hypothetical protein	0.0235	0.7833	0.7833
Trypanosoma brucei	S-adenosylhomocysteine hydrolase, putative	0.0125	0.4045	0.5
Schistosoma mansoni	adenosylhomocysteinase	0.0078	0.2392	0.2428
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.004	0.1088	0.1389
Mycobacterium leprae	putative S-adenosyl-L-homocysteine hydrolase SahH	0.0125	0.4045	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.1088	0.1088
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.004	0.1088	0.1088
Schistosoma mansoni	tyrosine kinase	0.0294	0.9853	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.004	0.1088	0.1104
Loa Loa (eye worm)	serotonin transporter b	0.0235	0.7833	0.7833
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0298	1	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.1088	0.1088
Echinococcus multilocularis	potassium voltage gated channel protein	0.0104	0.3291	0.3291
Loa Loa (eye worm)	hypothetical protein	0.0114	0.364	0.364
Toxoplasma gondii	S-Adenosyl homocysteine hydrolase	0.0125	0.4045	1
Loa Loa (eye worm)	norepinephrine transporter	0.0235	0.7833	0.7833
Schistosoma mansoni	sodium/chloride dependent transporter	0.0235	0.7833	0.795
Loa Loa (eye worm)	hypothetical protein	0.0104	0.3291	0.3291
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.004	0.1088	0.1389
Brugia malayi	Tyrosine-protein kinase abl-1	0.0118	0.3787	0.4834
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.004	0.1088	0.1104
Echinococcus multilocularis	sodium and chloride dependent glycine	0.004	0.1088	0.1088
Treponema pallidum	sodium- and chloride- dependent transporter	0.0235	0.7833	0.5
Brugia malayi	Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit	0.0104	0.3291	0.4202
Loa Loa (eye worm)	hypothetical protein	0.0235	0.7833	0.7833
Echinococcus granulosus	adenosylhomocysteinase	0.0125	0.4045	0.4045
Echinococcus multilocularis	adenosylhomocysteinase	0.0125	0.4045	0.4045
Brugia malayi	Adenosylhomocysteinase	0.0125	0.4045	0.5164
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.0125	0.4045	1
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.004	0.1088	0.1088
Echinococcus granulosus	sodium and chloride dependent glycine	0.004	0.1088	0.1088
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.004	0.1088	0.5
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.004	0.1088	0.1088
Trypanosoma cruzi	S-adenosylhomocysteine hydrolase, putative	0.0125	0.4045	0.5
Mycobacterium ulcerans	S-adenosyl-L-homocysteine hydrolase	0.0125	0.4045	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.1088	0.1088
Trypanosoma cruzi	S-adenosylhomocysteine hydrolase, putative	0.0125	0.4045	0.5
Leishmania major	S-adenosylhomocysteine hydrolase	0.0125	0.4045	0.5
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.004	0.1088	0.1104
Loa Loa (eye worm)	TK/ABL protein kinase	0.0298	1	1
Echinococcus multilocularis	sodium and chloride dependent glycine	0.004	0.1088	0.1088
Echinococcus granulosus	potassium voltage gated channel subfamily A	0.0104	0.3291	0.3291
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0235	0.7833	1
Schistosoma mansoni	adenosylhomocysteinase	0.0078	0.2392	0.2428
Loa Loa (eye worm)	adenosylhomocysteinase	0.0125	0.4045	0.4045
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.004	0.1088	0.1088

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 100 nM	Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.	ChEMBL.	12643934
IC50 (functional)	= 100 nM	Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel.	ChEMBL.	12643934
IC50 (functional)	= 399 nM	Inhibition of T-cell proliferation was determined by a human T-cell assay	ChEMBL.	12643934
IC50 (functional)	= 399 nM	Inhibition of T-cell proliferation was determined by a human T-cell assay	ChEMBL.	12643934

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: CHEMBL277064

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 17006