TDR Targets

Basic information

Technical information

TDR Targets ID: 205961
Name: 4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropox y]naphthalen-1-ol
MW: 313.414 | Formula: C18H19NO2S
H donors: 2 H acceptors: 1 LogP: 3.96 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CNCC[C@@H](c1cccs1)Oc1ccc(c2c1cccc2)O
InChi: 1S/C18H19NO2S/c1-19-11-10-17(18-7-4-12-22-18)21-16-9-8-15(20)13-5-2-3-6-14(13)16/h2-9,12,17,19-20H,10-11H2,1H3/t17-/m0/s1
InChiKey: DRRXQCXSBONKPD-KRWDZBQOSA-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

4-[(1S)-3-(methylamino)-1-(2-thienyl)propoxy]naphthalen-1-ol
4-[(1S)-3-(methylamino)-1-(2-thienyl)propoxy]-1-naphthalenol
4-[(1S)-3-(methylamino)-1-thiophen-2-yl-propoxy]naphthalen-1-ol
4-[(1S)-3-(methylamino)-1-(2-thienyl)propoxy]-1-naphthol

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
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0811	0.0781
Brugia malayi	hypothetical protein	0.0027	0.0033	0.0033
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0073	0.253	0.2505
Trypanosoma brucei	DNA polymerase kappa, putative	0.0028	0.0115	0.0082
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0182	0.851	0.8471
Onchocerca volvulus		0.0085	0.3196	0.3562
Trypanosoma brucei	hexokinase	0.0085	0.3196	0.3173
Echinococcus granulosus	hexokinase type 2	0.0085	0.3196	0.3017
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0031	0.0256	0.0256
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0073	0.253	0.2505
Brugia malayi	hexokinase type II	0.0027	0.0039	0.0039
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0073	0.253	0.2505
Entamoeba histolytica	hexokinase 1	0.0085	0.3196	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0073	0.253	0.2505
Onchocerca volvulus	Hexokinase homolog	0.0053	0.1471	0.1473
Trypanosoma brucei	unspecified product	0.0041	0.0811	0.0781
Echinococcus multilocularis	dna polymerase kappa	0.0041	0.0811	0.0569
Echinococcus granulosus	geminin	0.0181	0.8413	0.8371
Trichomonas vaginalis	mercuric reductase, putative	0.0073	0.253	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0811	0.0781
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0811	0.0781
Loa Loa (eye worm)	glutathione reductase	0.021	1	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0031	0.0256	0.0256
Echinococcus multilocularis	hexokinase	0.0085	0.3196	0.3017
Leishmania major	DNA polymerase kappa, putative	0.0041	0.0811	0.0781
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0073	0.253	0.2505
Loa Loa (eye worm)	hypothetical protein	0.0182	0.851	0.851
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0073	0.253	0.2334
Echinococcus granulosus	hexokinase	0.0085	0.3196	0.3017
Plasmodium falciparum	thioredoxin reductase	0.0073	0.253	0.2505
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0256	0.0256
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0073	0.253	0.2505
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0041	0.0811	0.0569
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0256	0.0256
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0073	0.253	0.2505
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0073	0.253	0.2505
Trypanosoma cruzi	trypanothione reductase, putative	0.021	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.1464	0.1464
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0256	0.0256
Trypanosoma brucei	DNA polymerase kappa, putative	0.0028	0.0115	0.0082
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0041	0.0811	0.0569
Toxoplasma gondii	NADPH-glutathione reductase	0.0073	0.253	0.2505
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0073	0.253	0.1871
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0811	0.0781
Echinococcus multilocularis	thioredoxin glutathione reductase	0.021	1	1
Trypanosoma brucei	trypanothione reductase	0.021	1	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0073	0.253	0.253
Trypanosoma cruzi	DNA polymerase eta, putative	0.0068	0.229	0.2265
Leishmania major	hexokinase, putative	0.0085	0.3196	0.3173
Echinococcus multilocularis	hexokinase	0.0085	0.3196	0.3017
Toxoplasma gondii	thioredoxin reductase	0.021	1	1
Loa Loa (eye worm)	hexokinase	0.0085	0.3196	0.3196
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0031	0.0256	0.0256
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0073	0.253	0.1871
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0031	0.0256	0.0224
Treponema pallidum	sodium- and chloride- dependent transporter	0.0182	0.851	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0073	0.253	0.1871
Leishmania major	hexokinase, putative	0.0085	0.3196	0.3173
Trichomonas vaginalis	glutathione reductase, putative	0.0073	0.253	1
Trypanosoma brucei	unspecified product	0.0028	0.0115	0.0082
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0031	0.0256	0.0256
Trypanosoma brucei	hexokinase, putative	0.0085	0.3196	0.3173
Loa Loa (eye worm)	hexokinase	0.0053	0.1471	0.1471
Plasmodium falciparum	glutathione reductase	0.0073	0.253	0.2505
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0811	0.0781
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0073	0.253	0.2505
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0811	0.0781
Loa Loa (eye worm)	serotonin transporter b	0.0182	0.851	0.851
Echinococcus granulosus	thioredoxin glutathione reductase	0.021	1	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0041	0.0811	0.0811
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0073	0.253	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0031	0.0256	0.0224
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0811	0.0781
Plasmodium vivax	thioredoxin reductase, putative	0.021	1	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0073	0.253	0.2505
Brugia malayi	Thioredoxin reductase	0.021	1	1
Echinococcus multilocularis	dna polymerase eta	0.0068	0.229	0.2088
Leishmania major	DNA polymerase eta, putative	0.004	0.0744	0.0714
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0811	0.0781
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0073	0.253	0.2505
Trypanosoma cruzi	hexokinase, putative	0.0085	0.3196	0.3173
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0811	0.0781
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0031	0.0256	0.0256
Loa Loa (eye worm)	thioredoxin reductase	0.021	1	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0073	0.253	1
Leishmania major	trypanothione reductase	0.021	1	1
Schistosoma mansoni	DNA polymerase eta	0.0068	0.229	0.2088
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0811	0.0781
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0073	0.253	0.2505
Echinococcus multilocularis	hexokinase type 2	0.0085	0.3196	0.3017
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0811	0.0781
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0073	0.253	0.2334
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0039	0.0039
Leishmania major	DNA polymerase eta, putative	0.0068	0.229	0.2265
Trypanosoma brucei	unspecified product	0.0028	0.0115	0.0082
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0811	0.0781
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0041	0.0811	0.0569
Brugia malayi	Hexokinase family protein	0.0085	0.3196	0.3196
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0073	0.253	0.2334
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0073	0.253	0.2505
Brugia malayi	ImpB/MucB/SamB family protein	0.0068	0.229	0.229
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0073	0.253	1
Brugia malayi	hypothetical protein	0.0031	0.0256	0.0256
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0811	0.0781
Echinococcus granulosus	dna polymerase eta	0.0068	0.229	0.2088
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0073	0.253	0.5
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0073	0.253	0.2505
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0073	0.253	0.2505
Trypanosoma cruzi	trypanothione reductase, putative	0.0073	0.253	0.2505
Trypanosoma brucei	DNA polymerase eta, putative	0.0068	0.229	0.2265
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0073	0.253	1
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.004	0.0744	0.0714
Plasmodium vivax	amine transporter, putative	0.0031	0.0256	0.0224
Onchocerca volvulus		0.0182	0.851	1
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0182	0.851	0.851
Trypanosoma cruzi	DNA polymerase eta, putative	0.004	0.0744	0.0714
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0548	0.0548
Echinococcus granulosus	hexokinase	0.0085	0.3196	0.3017
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0039	0.0039
Onchocerca volvulus		0.0053	0.1471	0.1473
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0041	0.0811	0.0569
Loa Loa (eye worm)	hypothetical protein	0.0068	0.229	0.229
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0031	0.0256	0.0224
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0182	0.851	0.851
Schistosoma mansoni	hypothetical protein	0.0181	0.8413	0.8371
Brugia malayi	ImpB/MucB/SamB family protein	0.0041	0.0811	0.0811
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.021	1	1
Entamoeba histolytica	hexokinase 2	0.0085	0.3196	1
Trypanosoma brucei	hexokinase	0.0085	0.3196	0.3173
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.1464	0.1464
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0073	0.253	0.1871
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0073	0.253	0.2505
Brugia malayi	hexokinase	0.0085	0.3196	0.3196
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0031	0.0256	0.0256
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0073	0.253	0.2505
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0053	0.1478	0.1478
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0811	0.0781
Plasmodium vivax	glutathione reductase, putative	0.021	1	1
Plasmodium falciparum	transporter, putative	0.0031	0.0256	0.0224
Treponema pallidum	hexokinase (hxk)	0.0085	0.3196	0.1114
Loa Loa (eye worm)	hypothetical protein	0.0182	0.851	0.851
Loa Loa (eye worm)	hexokinase	0.0085	0.3196	0.3196
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0073	0.253	0.2505
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.1464	0.1464
Echinococcus multilocularis	geminin	0.0181	0.8413	0.8371
Echinococcus multilocularis	serotonin transporter	0.0182	0.851	0.8471
Brugia malayi	Hexokinase family protein	0.0053	0.1471	0.1471
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0073	0.253	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1464	0.1464
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0548	0.0548
Loa Loa (eye worm)	norepinephrine transporter	0.0182	0.851	0.851
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0256	0.0256
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0811	0.0781
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0073	0.253	0.2505
Echinococcus granulosus	hexokinase	0.0085	0.3196	0.3017
Onchocerca volvulus		0.0085	0.3196	0.3562
Plasmodium falciparum	hexokinase	0.0085	0.3196	0.3173
Toxoplasma gondii	hypothetical protein	0.0031	0.0256	0.0224
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0811	0.0781
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0256	0.0256
Schistosoma mansoni	hexokinase	0.0085	0.3196	0.3017
Echinococcus granulosus	dna polymerase kappa	0.0041	0.0811	0.0569
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0073	0.253	0.5
Echinococcus multilocularis	hexokinase	0.0085	0.3196	0.3017
Loa Loa (eye worm)	hexokinase type II	0.0085	0.3196	0.3196
Plasmodium falciparum	amino acid transporter, putative	0.0031	0.0256	0.0224
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0053	0.1478	0.1478
Trypanosoma cruzi	hexokinase, putative	0.0085	0.3196	0.3173
Plasmodium vivax	hexokinase, putative	0.0085	0.3196	0.3173
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0073	0.253	1
Plasmodium vivax	hypothetical protein, conserved	0.0031	0.0256	0.0224
Echinococcus granulosus	serotonin transporter	0.0182	0.851	0.8471
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0041	0.0811	0.0781
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0256	0.0256
Plasmodium falciparum	thioredoxin reductase	0.021	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0256	0.0256
Toxoplasma gondii	hexokinase	0.0085	0.3196	0.3173
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0073	0.253	0.2505
Schistosoma mansoni	hypothetical protein	0.0036	0.0548	0.03
Trypanosoma brucei	DNA polymerase kappa, putative	0.0028	0.0115	0.0082
Schistosoma mansoni	sodium/chloride dependent transporter	0.0182	0.851	0.8471
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0811	0.0781
Loa Loa (eye worm)	hypothetical protein	0.0182	0.851	0.851
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0073	0.253	0.2505
Toxoplasma gondii	hypothetical protein	0.0031	0.0256	0.0224
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1724	0.1724
Plasmodium falciparum	glutathione reductase	0.021	1	1
Schistosoma mansoni	hypothetical protein	0.0181	0.8413	0.8371
Onchocerca volvulus		0.0085	0.3196	0.3562

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 63.9 uM	Ability to inhibit [3H]-paroxetine binding to cloned human serototnin (5-HT) transporter; Average of two experiments	ChEMBL.	15177457
Ki (binding)	= 63.9 uM	Ability to inhibit [3H]-paroxetine binding to cloned human serototnin (5-HT) transporter; Average of two experiments	ChEMBL.	15177457
Ki (binding)	= 97.1 uM	Ability to inhibit [3H]-nisoxatine binding to cloned human norepinephrine (NE) transporter; Average of two experiments	ChEMBL.	15177457
Ki (binding)	= 97.1 uM	Ability to inhibit [3H]-nisoxatine binding to cloned human norepinephrine (NE) transporter; Average of two experiments	ChEMBL.	15177457
Ki (binding)	= 130 uM	Ability to inhibit [3H]-mazindol binding to cloned human dopamine (DA) transporter; Average of two experiments	ChEMBL.	15177457
Ki (binding)	= 130 uM	Ability to inhibit [3H]-mazindol binding to cloned human dopamine (DA) transporter; Average of two experiments	ChEMBL.	15177457

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: CHEMBL332097
PubChem: 29981497

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 205961