TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 380.48 | Formula: C23H28N2O3
H donors: 2 H acceptors: 2 LogP: 3.51 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1C(=O)NC[C@@]1(CC[C@H](CC1)NC(=O)C)c1ccccc1
InChi: 1S/C23H28N2O3/c1-17(26)25-19-12-14-23(15-13-19,18-8-4-3-5-9-18)16-24-22(27)20-10-6-7-11-21(20)28-2/h3-11,19H,12-16H2,1-2H3,(H,24,27)(H,25,26)/t19-,23+
InChiKey: DXHXJHUSVHQWQI-OKDJAKQTSA-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
Echinococcus multilocularis	potassium voltage gated channel subfamily A	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 granulosus	potassium voltage gated channel protein	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	Potassium voltage-gated channel subfamily A member 5, putative	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
Schistosoma mansoni	voltage-gated potassium channel	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
Echinococcus multilocularis	potassium voltage gated channel protein	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

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
Loa Loa (eye worm)	hypothetical protein	0.0387	0.1092	0.1263
Echinococcus granulosus	potassium voltage gated channel protein	0.0104	0.0017	0.0012
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.1101	0.3801	1
Brugia malayi	WGR domain containing protein	0.0178	0.0299	0.0282
Echinococcus multilocularis	mitogen activated protein kinase	0.0171	0.0274	0.0274
Mycobacterium ulcerans	leucyl aminopeptidase	0.1667	0.5948	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0714	0.2332	0.2332
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.0178	0.0299	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0387	0.1092	0.1263
Mycobacterium leprae	Probable cytosol aminopeptidase PepB	0.1667	0.5948	0.5
Echinococcus multilocularis	poly (ADP ribose) polymerase 1	0.0324	0.0852	0.0852
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.1101	0.3801	1
Trypanosoma cruzi	cytosolic leucyl aminopeptidase, putative	0.1511	0.5355	1
Echinococcus granulosus	poly adp ribose polymerase 2	0.0178	0.0299	0.0293
Echinococcus granulosus	mitogen activated protein kinase 3	0.0171	0.0274	0.0269
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0387	0.1092	0.161
Loa Loa (eye worm)	hypothetical protein	0.0714	0.2332	0.2719
Echinococcus granulosus	leucine aminopeptidase protein	0.1667	0.5948	0.5946
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.1101	0.3801	0.3797
Echinococcus granulosus	mitogen activated protein kinase	0.0171	0.0274	0.0269
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0387	0.1092	0.2842
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.1101	0.3801	0.3801
Chlamydia trachomatis	cytosol aminopeptidase	0.1667	0.5948	0.5
Brugia malayi	Peptidase family M1 containing protein	0.1101	0.3801	0.379
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0387	0.1092	0.161
Schistosoma mansoni	serine/threonine protein kinase	0.0171	0.0274	0.068
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.1101	0.3801	1
Trypanosoma brucei	metallo-peptidase, Clan MF, Family M17	0.1511	0.5355	1
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0387	0.1092	0.1088
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0387	0.1092	0.1088
Onchocerca volvulus		0.2736	1	1
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0356	0.0974	0.1123
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0714	0.2332	0.405
Loa Loa (eye worm)	hypothetical protein	0.0714	0.2332	0.2719
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.1101	0.3801	0.694
Trypanosoma brucei	aminopeptidase, putative	0.0387	0.1092	0.161
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0387	0.1092	0.232
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.1101	0.3801	0.3801
Leishmania major	cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17	0.1511	0.5355	1
Entamoeba histolytica	aminopeptidase, putative	0.1101	0.3801	1
Loa Loa (eye worm)	hypothetical protein	0.0178	0.0299	0.0331
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0171	0.0274	0.0274
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.1101	0.3801	0.3801
Brugia malayi	TATA binding protein associated factor	0.0387	0.1092	0.1077
Echinococcus multilocularis	poly (adp ribose) polymerase 2	0.0178	0.0299	0.0299
Trypanosoma brucei	poly(adp-ribose) polymerase	0.0178	0.0299	0.0048
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.1101	0.3801	0.3801
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.0336	0.09	0.1103
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0387	0.1092	0.2842
Echinococcus multilocularis	potassium voltage gated channel protein	0.0104	0.0017	0.0017
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.1101	0.3801	0.3797
Trypanosoma brucei	Aminopeptidase M1, putative	0.1101	0.3801	0.694
Plasmodium falciparum	M17 leucyl aminopeptidase	0.1511	0.5355	1
Brugia malayi	WGR domain containing protein	0.0324	0.0852	0.0836
Trypanosoma cruzi	aminopeptidase, putative	0.0387	0.1092	0.161
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.1101	0.3801	0.3797
Trypanosoma cruzi	metallo-peptidase, Clan MF, Family M17, putative	0.1511	0.5355	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0171	0.0274	0.0302
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0387	0.1092	0.1092
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.1101	0.3801	0.3797
Echinococcus granulosus	potassium voltage gated channel subfamily A	0.0104	0.0017	0.0012
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.0178	0.0299	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0387	0.1092	0.1263
Echinococcus granulosus	poly ADP ribose polymerase 1	0.0324	0.0852	0.0847
Brugia malayi	hypothetical protein	0.0387	0.1092	0.1077
Echinococcus multilocularis	aminopeptidase N	0.2736	1	1
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0387	0.1092	0.1263
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0387	0.1092	0.161
Trypanosoma brucei	Aminopeptidase M1, putative	0.1101	0.3801	0.694
Trypanosoma cruzi	aminopeptidase, putative	0.1101	0.3801	0.694
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0387	0.1092	0.2842
Toxoplasma gondii	aminopeptidase N protein	0.0387	0.1092	0.1442
Loa Loa (eye worm)	hypothetical protein	0.2348	0.8532	1
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0387	0.1092	0.161
Wolbachia endosymbiont of Brugia malayi	leucyl aminopeptidase	0.1667	0.5948	0.5
Loa Loa (eye worm)	poly(ADP-ribose) polymerase	0.0128	0.0108	0.0107
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.0714	0.2332	0.6119
Brugia malayi	Angiotensin-converting enzyme family protein	0.0356	0.0974	0.0958
Echinococcus granulosus	aminopeptidase N	0.2736	1	1
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.1101	0.3801	1
Mycobacterium tuberculosis	Probable aminopeptidase PepB	0.1667	0.5948	0.5
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.1101	0.3801	0.694
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0178	0.0299	0.0744
Toxoplasma gondii	aminopeptidase N, putative	0.0387	0.1092	0.1442
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0154	0.0208	0.0503
Giardia lamblia	Kinase, CMGC MAPK	0.0171	0.0274	0.5
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.1101	0.3801	0.694
Onchocerca volvulus		0.1101	0.3801	0.304
Trypanosoma cruzi	Aminopeptidase M1, putative	0.1101	0.3801	0.694
Loa Loa (eye worm)	aminopeptidase N	0.1101	0.3801	0.4443
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.1101	0.3801	0.694
Brugia malayi	Peptidase family M1 containing protein	0.0387	0.1092	0.1077
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0387	0.1092	0.161
Brugia malayi	hypothetical protein	0.1101	0.3801	0.379
Loa Loa (eye worm)	hypothetical protein	0.0246	0.0559	0.0636
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0324	0.0852	0.2207
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0387	0.1092	0.1088
Plasmodium vivax	M17 leucyl aminopeptidase, putative	0.1667	0.5948	1
Brugia malayi	MAP kinase sur-1	0.0171	0.0274	0.0258
Mycobacterium ulcerans	aminopeptidase N PepN	0.1101	0.3801	0.5577
Echinococcus multilocularis	leucine aminopeptidase protein	0.1667	0.5948	0.5948
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.1101	0.3801	0.3801
Toxoplasma gondii	aminopeptidase n, putative	0.0387	0.1092	0.1442
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0387	0.1092	0.161
Toxoplasma gondii	leucyl aminopeptidase LAP	0.1667	0.5948	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.1101	0.3801	0.3801
Loa Loa (eye worm)	TATA binding protein associated factor	0.0387	0.1092	0.1263
Loa Loa (eye worm)	hypothetical protein	0.1634	0.5823	0.6819
Loa Loa (eye worm)	peptidase family M1 containing protein	0.2022	0.7292	0.8544

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 470 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)	= 470 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

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 17306