TDR Targets

Basic information

Technical information

TDR Targets ID: 276821
Name: (1S,2R)-8-methoxy-1-prop-2-enyl-N,N-dipropyl- 1,2,3,4-tetrahydronaphthalen-2-amine
MW: 301.466 | Formula: C20H31NO
H donors: 0 H acceptors: 0 LogP: 5.33 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: C=CC[C@@H]1[C@@H](CCc2c1c(OC)ccc2)N(CCC)CCC
InChi: 1S/C20H31NO/c1-5-9-17-18(21(14-6-2)15-7-3)13-12-16-10-8-11-19(22-4)20(16)17/h5,8,10-11,17-18H,1,6-7,9,12-15H2,2-4H3/t17-,18-/m1/s1
InChiKey: UHNVTKKSOVHIOE-QZTJIDSGSA-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

(1S,2R)-1-allyl-8-methoxy-N,N-dipropyl-tetralin-2-amine
(1S,2R)-1-allyl-8-methoxy-N,N-dipropyl-2-tetralinamine
[(1S,2R)-1-allyl-8-methoxy-tetralin-2-yl]-dipropyl-amine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	Octopamine receptor, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma mansoni	biogenic amine (5HT) receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249

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
Brugia malayi	RNase H family protein	0.023	0.0375	1
Echinococcus granulosus	biogenic amine 5HT receptor	0.015	0.0227	0.0709
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0013	0.0294
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0217	0.0351	0.4757
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0351	1
Echinococcus multilocularis	ribonuclease H1	0.023	0.0375	0.1178
Trypanosoma brucei	ingi protein (ORF1)	0.0249	0.0412	0.2654
Brugia malayi	RNase H family protein	0.023	0.0375	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0217	0.0351	0.0351
Schistosoma mansoni	phosphoglucomutase	0.023	0.0375	0.0375
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.0076	0.0088	0.2457
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0035	0.0013	0.0032
Mycobacterium ulcerans	thiamine monophosphate kinase	0.0035	0.0012	0.0089
Echinococcus granulosus	folate receptor beta	0.1728	0.3166	1
Toxoplasma gondii	hypothetical protein	0.0425	0.0739	1
Plasmodium falciparum	plasmepsin IX	0.0217	0.0351	1
Trypanosoma brucei	RNA helicase, putative	0.0861	0.1551	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0035	0.0013	0.0032
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0035	0.0013	0.0013
Chlamydia trachomatis	methionyl tRNAformyltransferase	0.0028	0	0.5
Schistosoma mansoni	selinide water dikinase	0.0058	0.0055	0.0055
Trypanosoma brucei	ingi protein (ORF1)	0.0249	0.0412	0.2654
Giardia lamblia	Ribonuclease H	0.023	0.0375	0.5
Wolbachia endosymbiont of Brugia malayi	phosphoribosylamine--glycine ligase	0.0773	0.1387	1
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0217	0.0351	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0217	0.0351	0.0351
Echinococcus multilocularis	serotonin receptor	0.015	0.0227	0.0709
Plasmodium falciparum	plasmepsin VIII, putative	0.0217	0.0351	1
Echinococcus multilocularis		0.0058	0.0055	0.0167
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0217	0.0351	0.934
Loa Loa (eye worm)	hypothetical protein	0.015	0.0227	0.6429
Trypanosoma cruzi	ribonuclease H1, putative	0.023	0.0375	1
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.023	0.0375	0.2708
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0217	0.0351	0.0351
Loa Loa (eye worm)	hypothetical protein	0.015	0.0227	0.6429
Schistosoma mansoni	hypothetical protein	0.0861	0.1551	0.1551
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0351	1
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0035	0.0013	0.0032
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0035	0.0013	0.0032
Trypanosoma cruzi	ribonuclease H1, putative	0.023	0.0375	1
Mycobacterium leprae	PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE)	0.0171	0.0265	0.1841
Onchocerca volvulus		0.0217	0.0351	0.934
Onchocerca volvulus		0.0076	0.0088	0.2082
Plasmodium vivax	plasmepsin V, putative	0.0217	0.0351	1
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0217	0.0351	0.4757
Plasmodium vivax	aspartyl protease, putative	0.0217	0.0351	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0035	0.0013	0.0032
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0035	0.0013	0.0032
Mycobacterium tuberculosis	Phosphoribosylformylglycinamidine synthase II PurL (FGAM synthase II)	0.0058	0.0055	0.2085
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0035	0.0013	0.0032
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0351	1
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0035	0.0013	0.0013
Mycobacterium ulcerans	phosphoribosylamine--glycine ligase	0.0773	0.1387	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0035	0.0013	0.0032
Brugia malayi	hypothetical protein	0.0217	0.0351	0.934
Brugia malayi	Pepsin A precursor	0.0217	0.0351	0.934
Brugia malayi	hypothetical protein	0.0217	0.0351	0.934
Plasmodium falciparum	plasmepsin V	0.0217	0.0351	1
Plasmodium falciparum	plasmepsin VI	0.0217	0.0351	1
Toxoplasma gondii	aspartyl protease	0.0217	0.0351	0.4757
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0217	0.0351	0.1103
Schistosoma mansoni	phosphoglucomutase	0.023	0.0375	0.0375
Echinococcus granulosus	ribonuclease H1	0.023	0.0375	0.1178
Onchocerca volvulus		0.0217	0.0351	0.934
Plasmodium falciparum	plasmepsin II	0.0217	0.0351	1
Echinococcus multilocularis	folate receptor beta	0.1728	0.3166	1
Brugia malayi	aspartic protease BmAsp-1, identical	0.0217	0.0351	0.934
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0217	0.0351	0.0351
Schistosoma mansoni	phosphoglucomutase	0.023	0.0375	0.0375
Toxoplasma gondii	ribonuclease HI protein	0.023	0.0375	0.5081
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0217	0.0351	1
Plasmodium vivax	aspartyl proteinase, putative	0.0217	0.0351	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0217	0.0351	0.1103
Plasmodium vivax	plasmepsin IV, putative	0.0217	0.0351	1
Plasmodium vivax	selenophosphate synthetase, putative	0.0058	0.0055	0.1574
Onchocerca volvulus		0.0136	0.0201	0.5183
Mycobacterium ulcerans	phosphoribosylformylglycinamidine synthase II	0.0058	0.0055	0.0399
Treponema pallidum	ribonuclease H (rnhA)	0.023	0.0375	1
Mycobacterium leprae	PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT	0.0773	0.1387	1
Mycobacterium leprae	PHOSPHORIBOSYLFORMYLGLYCINAMIDINE SYNTHASE II PURL (FGAM SYNTHASE II)	0.0058	0.0055	0.0313
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0217	0.0351	0.0351
Wolbachia endosymbiont of Brugia malayi	phosphoribosylaminoimidazole synthetase	0.0171	0.0265	0.1914
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0217	0.0351	0.0351
Leishmania major	selenophosphate synthetase, putative	0.0058	0.0055	0.1474
Loa Loa (eye worm)	aspartyl protease 6	0.0217	0.0351	1
Plasmodium vivax	aspartyl proteinase, putative	0.0217	0.0351	1
Plasmodium falciparum	plasmepsin X	0.0217	0.0351	1
Plasmodium falciparum	plasmepsin I	0.0217	0.0351	1
Plasmodium vivax	aspartyl protease, putative	0.0217	0.0351	1
Brugia malayi	RNase H family protein	0.023	0.0375	1
Plasmodium falciparum	selenide water dikinase, putative	0.0058	0.0055	0.1574
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0217	0.0351	0.0351
Trypanosoma cruzi	selenophosphate synthetase, putative	0.0058	0.0055	0.1474
Leishmania major	ribonuclease H1, putative	0.023	0.0375	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.015	0.0227	0.0227
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0217	0.0351	0.0351
Toxoplasma gondii	aspartyl protease ASP3	0.0217	0.0351	0.4757
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0013	0.0294
Trypanosoma brucei	Selenophosphate synthetase 2	0.0058	0.0055	0.0357
Toxoplasma gondii	aspartyl protease ASP1	0.0217	0.0351	0.4757
Brugia malayi	selenium donor protein	0.0058	0.0055	0.117
Plasmodium falciparum	plasmepsin VII	0.0217	0.0351	1
Brugia malayi	aspartic protease BmAsp-2, identical	0.0217	0.0351	0.934
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0217	0.0351	0.0351
Wolbachia endosymbiont of Brugia malayi	phosphoribosylformylglycinamidine synthase domain-containing protein	0.0058	0.0055	0.0399
Trypanosoma brucei	ribonuclease H1	0.023	0.0375	0.242
Trichomonas vaginalis	ribonuclease H1, putative	0.023	0.0375	1
Schistosoma mansoni	hypothetical protein	0.0076	0.0088	0.0088
Toxoplasma gondii	selenide, water dikinase	0.0058	0.0055	0.0749
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0013	0.0294
Mycobacterium tuberculosis	Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase)	0.0171	0.0265	1
Trypanosoma brucei	unspecified product	0.0249	0.0412	0.2654
Mycobacterium tuberculosis	Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt	0.0113	0.0158	0.5947
Echinococcus multilocularis	serotonin receptor	0.015	0.0227	0.0709
Plasmodium falciparum	plasmepsin III	0.0217	0.0351	1
Loa Loa (eye worm)	selenium donor protein	0.0058	0.0055	0.151
Onchocerca volvulus		0.0171	0.0265	0.6964
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0035	0.0013	0.0013
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0249	0.0412	0.2654
Brugia malayi	Thrombospondin type 1 domain containing protein	0.0076	0.0088	0.2082
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0217	0.0351	0.0351
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0035	0.0013	0.0032
Trypanosoma cruzi	selenophosphate synthetase, putative	0.0058	0.0055	0.1474
Trypanosoma brucei	hypothetical protein, conserved	0.0249	0.0412	0.2654
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0035	0.0013	0.0032
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0035	0.0013	0.0032
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0217	0.0351	0.0351
Echinococcus granulosus	selenide water dikinase	0.0058	0.0055	0.0167
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0035	0.0013	0.0013
Mycobacterium ulcerans	phosphoribosylaminoimidazole synthetase	0.0171	0.0265	0.1914
Plasmodium vivax	aspartyl protease, putative	0.0217	0.0351	1
Onchocerca volvulus	Ribonuclease H1 homolog	0.023	0.0375	1
Plasmodium falciparum	plasmepsin IV	0.0217	0.0351	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	> 89 uM kg-1	In vivo effective dose administered subcutaneously in mouse hypothermia assay.	ChEMBL.	8459396
ED50 (functional)	> 89 uM kg-1	In vivo effective dose administered subcutaneously in mouse hypothermia assay.	ChEMBL.	8459396
Ki (binding)	= 6.3 nM	In vivo binding affinity towards [3H]-8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.	ChEMBL.	8459396
Ki (binding)	= 6.3 nM	In vivo binding affinity towards [3H]-8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.	ChEMBL.	8459396

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: CHEMBL160096
PubChem: 10266873

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 276821