TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 339.474 | Formula: C21H29N3O
H donors: 1 H acceptors: 3 LogP: 2.95 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC1CCCC(N1CCCC(c1ccccn1)(c1ccccn1)O)C
InChi: 1S/C21H29N3O/c1-17-9-7-10-18(2)24(17)16-8-13-21(25,19-11-3-5-14-22-19)20-12-4-6-15-23-20/h3-6,11-12,14-15,17-18,25H,7-10,13,16H2,1-2H3
InChiKey: LXKWJTWZTYWAPV-UHFFFAOYSA-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
Loa Loa (eye worm)	hypothetical protein	0.0034	0.01	0.0093
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0057	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.1319	0.8048	0.8047
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0109	0.0559	0.0553
Echinococcus granulosus	mitogen activated protein kinase 11	0.1635	1	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0145	0.0139
Schistosoma mansoni	hypothetical protein	0.0074	0.0346	0.031
Brugia malayi	Latrophilin receptor protein 2	0.0034	0.01	0.0053
Echinococcus granulosus	solute carrier family 5	0.0042	0.0145	0.0046
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0034	0.01	0.0053
Echinococcus multilocularis	neuropeptide receptor A26	0.0503	0.3002	0.2931
Echinococcus multilocularis	mitogen activated protein kinase 11	0.1635	1	1
Brugia malayi	hypothetical protein	0.0027	0.0057	0.001
Echinococcus granulosus	neuropeptide s receptor	0.0503	0.3002	0.2931
Trypanosoma brucei	protein kinase, putative	0.1319	0.8048	0.8037
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0057	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0047	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.1319	0.8048	0.8037
Echinococcus multilocularis	high affinity choline transporter 1	0.0378	0.2228	0.215
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0047	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0057	0.005
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.1635	1	1
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.1635	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.1319	0.8048	0.5
Schistosoma mansoni	inositol transporter	0.0042	0.0145	0.0058
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0047	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0047	0.5
Leishmania major	hypothetical protein, conserved	0.0027	0.0057	0.001
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.1319	0.8048	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.1319	0.8048	0.8039
Schistosoma mansoni	inositol transporter	0.0042	0.0145	0.0058
Echinococcus multilocularis	neuropeptide s receptor	0.0503	0.3002	0.2931
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0047	1
Echinococcus multilocularis	solute carrier family 5	0.0042	0.0145	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0346	0.034
Echinococcus multilocularis	sodium:myo inositol cotransporter	0.0042	0.0145	0.0046
Schistosoma mansoni	sodium/solute symporter	0.0042	0.0145	0.0058
Onchocerca volvulus		0.0042	0.0145	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0047	0.004
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.1319	0.8048	0.8039
Giardia lamblia	Kinase, CMGC MAPK	0.1319	0.8048	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0047	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0047	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0034	0.01	0.0093
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.1319	0.8048	0.8037
Schistosoma mansoni	high-affinity choline transporter	0.0378	0.2228	0.2678
Brugia malayi	latrophilin 2 splice variant baaae	0.0074	0.0346	0.0301
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0047	0.004
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.1635	1	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0007	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.1319	0.8048	0.5
Echinococcus granulosus	sodium:myo inositol cotransporter	0.0042	0.0145	0.0046
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0109	0.0559	0.0514
Brugia malayi	GH02984p	0.0378	0.2228	0.2192
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0047	1
Toxoplasma gondii	transporter, solute:sodium symporter (SSS) family protein	0.0042	0.0145	0.0111
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0047	0.5
Echinococcus multilocularis	mitogen activated protein kinase 14	0.1635	1	1
Echinococcus granulosus	mitogen activated protein kinase	0.1319	0.8048	0.8029
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0109	0.0559	0.0514
Echinococcus granulosus	high affinity choline transporter 1	0.0378	0.2228	0.215
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0047	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0007	0.139
Echinococcus granulosus	sodium coupled monocarboxylate transporter 1	0.0042	0.0145	0.0046
Echinococcus multilocularis	mitogen activated protein kinase 11	0.1635	1	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0047	1
Echinococcus multilocularis	mitogen activated protein kinase 14	0.1635	1	1
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.1635	1	1
Echinococcus multilocularis	sodium:glucose cotransporter 2	0.0042	0.0145	0.0046
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.1319	0.8048	0.8037
Trichomonas vaginalis	CMGC family protein kinase	0.1319	0.8048	0.5
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0047	1
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.1635	1	1
Loa Loa (eye worm)	hypothetical protein	0.0378	0.2228	0.2223
Echinococcus multilocularis	mitogen activated protein kinase 3	0.1319	0.8048	0.8029
Echinococcus multilocularis	sodium coupled monocarboxylate transporter 1	0.0042	0.0145	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0047	0.004
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.1319	0.8048	0.8037
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0047	1
Echinococcus multilocularis	mitogen activated protein kinase	0.1319	0.8048	0.8029
Brugia malayi	Sodium:solute symporter family protein	0.0042	0.0145	0.0099
Echinococcus granulosus	mitogen activated protein kinase 14	0.1635	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0057	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.1319	0.8048	0.8029
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.1319	0.8048	0.8037
Brugia malayi	MAP kinase sur-1	0.1319	0.8048	0.8039
Echinococcus granulosus	neuropeptide receptor A26	0.0503	0.3002	0.2931
Schistosoma mansoni	serine/threonine protein kinase	0.1319	0.8048	1
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0559	0.0553
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0047	0.5
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0047	1
Echinococcus granulosus	sodium:glucose cotransporter 2	0.0042	0.0145	0.0046
Echinococcus granulosus	sodium:glucose cotransporter	0.0042	0.0145	0.0046
Trichomonas vaginalis	CMGC family protein kinase	0.1319	0.8048	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity rating (functional)	= 53	Compound was evaluated for the activity rating	ChEMBL.	1992110
Duration (functional)	0 hr	Compound was evaluated for the duration of sustained effect; Not Tested	ChEMBL.	1992110
Heart rate (functional)	0 beats min-1	Compound was evaluated for the degree of tachycardia; Not Tested	ChEMBL.	1992110
Normal beats (functional)	= 32 %	Antiarrhythmic effect in coronary artery ligated dog model at a dose of 5 mg/kg, administered intravenously and value noted at 1 hr	ChEMBL.	1992110
Normal beats (functional)	= 68 %	Antiarrhythmic effect in coronary artery ligated dogs model at a dose of 5 mg/kg, administered intravenously and value noted at 20 min	ChEMBL.	1992110
Normal beats (functional)	= 90 %	Antiarrhythmic effect in coronary artery ligated dogs model at a dose of 5 mg/kg, value noted at end dose.	ChEMBL.	1992110

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 85108