Detailed information for compound 205961

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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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

Obtained from network model

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

Bibliographic References

1 literature reference was collected for this gene.

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