Detailed information for compound 203585

Basic information

Technical information
  • Name: Unnamed compound
  • 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)Oc1cccc2c1cccc2O
  • InChi: 1S/C18H19NO2S/c1-19-11-10-17(18-9-4-12-22-18)21-16-8-3-5-13-14(16)6-2-7-15(13)20/h2-9,12,17,19-20H,10-11H2,1H3/t17-/m0/s1
  • InChiKey: MBVKPOXXMWDHKB-KRWDZBQOSA-N  

Network

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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 solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) solute carrier family 6 member 4 Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Treponema pallidum sodium- and chloride- dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent noradrenaline transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni norepinephrine/norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 4 630 aa 574 aa 31.5 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 2 617 aa 638 aa 32.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis glutathione reductase, putative 0.0073 0.253 1
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
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 unspecified product 0.0028 0.0115 0.0082
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 DNA polymerase kappa, putative 0.0028 0.0115 0.0082
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0041 0.0811 0.0569
Echinococcus multilocularis hexokinase 0.0085 0.3196 0.3017
Leishmania major hexokinase, putative 0.0085 0.3196 0.3173
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0031 0.0256 0.0256
Loa Loa (eye worm) hexokinase 0.0085 0.3196 0.3196
Toxoplasma gondii thioredoxin reductase 0.021 1 1
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
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
Echinococcus multilocularis dna polymerase eta 0.0068 0.229 0.2088
Leishmania major DNA polymerase eta, putative 0.004 0.0744 0.0714
Brugia malayi Thioredoxin reductase 0.021 1 1
Loa Loa (eye worm) thioredoxin reductase 0.021 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0073 0.253 1
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) 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
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0073 0.253 0.2505
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
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
Entamoeba histolytica hexokinase 1 0.0085 0.3196 1
Leishmania major 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
Echinococcus granulosus geminin 0.0181 0.8413 0.8371
Trichomonas vaginalis mercuric reductase, putative 0.0073 0.253 1
Onchocerca volvulus Hexokinase homolog 0.0053 0.1471 0.1473
Echinococcus multilocularis dna polymerase kappa 0.0041 0.0811 0.0569
Trypanosoma brucei unspecified product 0.0041 0.0811 0.0781
Trypanosoma brucei hexokinase 0.0085 0.3196 0.3173
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0811 0.0781
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0073 0.253 0.2505
Brugia malayi hypothetical protein 0.0027 0.0033 0.0033
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 cruzi dihydrolipoamide dehydrogenase, putative 0.0073 0.253 0.2505
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
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0073 0.253 0.2505
Loa Loa (eye worm) hypothetical protein 0.0031 0.0256 0.0256
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
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0073 0.253 0.2505
Trypanosoma cruzi trypanothione reductase, putative 0.021 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0256 0.0256
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1464 0.1464
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0041 0.0811 0.0569
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0073 0.253 0.2505
Loa Loa (eye worm) hypothetical protein 0.0031 0.0256 0.0256
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
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
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0073 0.253 0.2505
Loa Loa (eye worm) hypothetical protein 0.0182 0.851 0.851
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
Plasmodium falciparum transporter, putative 0.0031 0.0256 0.0224
Treponema pallidum hexokinase (hxk) 0.0085 0.3196 0.1114
Loa Loa (eye worm) hexokinase 0.0085 0.3196 0.3196
Loa Loa (eye worm) hypothetical protein 0.0182 0.851 0.851
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0548 0.0548
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0073 0.253 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.1464 0.1464
Loa Loa (eye worm) hypothetical protein 0.0027 0.0033 0.0033
Loa Loa (eye worm) norepinephrine transporter 0.0182 0.851 0.851
Loa Loa (eye worm) hypothetical protein 0.0031 0.0256 0.0256
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
Brugia malayi hexokinase 0.0085 0.3196 0.3196
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0031 0.0256 0.0256
Entamoeba histolytica hexokinase 2 0.0085 0.3196 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1464 0.1464
Trypanosoma brucei hexokinase 0.0085 0.3196 0.3173
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0073 0.253 0.2505
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0073 0.253 0.1871
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.0811 0.0781
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0053 0.1478 0.1478
Plasmodium vivax glutathione reductase, putative 0.021 1 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0073 0.253 0.2505
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
Loa Loa (eye worm) hypothetical protein 0.0031 0.0256 0.0256
Toxoplasma gondii hexokinase 0.0085 0.3196 0.3173
Plasmodium falciparum thioredoxin reductase 0.021 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0256 0.0256
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
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
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
Loa Loa (eye worm) hypothetical protein 0.0031 0.0256 0.0256
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0811 0.0781
Echinococcus granulosus dna polymerase kappa 0.0041 0.0811 0.0569
Schistosoma mansoni hexokinase 0.0085 0.3196 0.3017
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
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
Toxoplasma gondii hypothetical protein 0.0031 0.0256 0.0224
Onchocerca volvulus 0.0085 0.3196 0.3562
Plasmodium falciparum hexokinase 0.0085 0.3196 0.3173
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
Plasmodium falciparum amino acid transporter, putative 0.0031 0.0256 0.0224
Loa Loa (eye worm) hexokinase type II 0.0085 0.3196 0.3196
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0053 0.1478 0.1478
Plasmodium vivax hexokinase, putative 0.0085 0.3196 0.3173
Trypanosoma cruzi 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
Brugia malayi ImpB/MucB/SamB family protein 0.0068 0.229 0.229
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0041 0.0811 0.0569
Brugia malayi Hexokinase family protein 0.0085 0.3196 0.3196
Trypanosoma brucei unspecified product 0.0028 0.0115 0.0082
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0811 0.0781
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0073 0.253 0.2505
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0073 0.253 0.2334
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0073 0.253 0.5
Echinococcus granulosus dna polymerase eta 0.0068 0.229 0.2088
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
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0073 0.253 0.2505
Schistosoma mansoni DNA polymerase eta 0.0068 0.229 0.2088
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0811 0.0781
Echinococcus multilocularis hexokinase type 2 0.0085 0.3196 0.3017
Leishmania major trypanothione reductase 0.021 1 1
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 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 0.0036 0.0548 0.0548
Echinococcus granulosus hexokinase 0.0085 0.3196 0.3017
Onchocerca volvulus 0.0182 0.851 1
Trypanosoma cruzi DNA polymerase eta, putative 0.004 0.0744 0.0714
Loa Loa (eye worm) solute carrier family 6 member 4 0.0182 0.851 0.851
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
Loa Loa (eye worm) hypothetical protein 0.0027 0.0039 0.0039
Schistosoma mansoni terminal deoxycytidyl transferase 0.0041 0.0811 0.0569
Onchocerca volvulus 0.0053 0.1471 0.1473
Loa Loa (eye worm) hypothetical protein 0.0068 0.229 0.229
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
Plasmodium vivax amine transporter, putative 0.0031 0.0256 0.0224
Toxoplasma gondii ImpB/MucB/SamB family protein 0.004 0.0744 0.0714
Trypanosoma brucei DNA polymerase eta, putative 0.0068 0.229 0.2265
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0073 0.253 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 9.6 uM Ability to inhibit [3H]-paroxetine binding to cloned human serototnin (5-HT) transporter; Average of two experiments ChEMBL. 15177457
Ki (binding) = 9.6 uM Ability to inhibit [3H]-paroxetine binding to cloned human serototnin (5-HT) transporter; Average of two experiments ChEMBL. 15177457
Ki (binding) = 18.4 uM Ability to inhibit [3H]-nisoxatine binding to cloned human norepinephrine (NE) transporter; Average of two experiments ChEMBL. 15177457
Ki (binding) = 18.4 uM Ability to inhibit [3H]-nisoxatine binding to cloned human norepinephrine (NE) transporter; Average of two experiments ChEMBL. 15177457
Ki (binding) = 240.5 uM Ability to inhibit [3H]-mazindol binding to cloned human dopamine (DA) transporter; Average of two experiments ChEMBL. 15177457
Ki (binding) = 240.5 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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