Detailed information for compound 457412

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.55 | Formula: C22H29N3O2S
  • H donors: 0 H acceptors: 1 LogP: 2.83 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O1CCN(CC1)CCCOc1ccc2c(c1)[C@H]1CCCN1C[C@H]2c1cncs1
  • InChi: 1S/C22H29N3O2S/c1-3-21-19-13-17(27-10-2-6-24-8-11-26-12-9-24)4-5-18(19)20(15-25(21)7-1)22-14-23-16-28-22/h4-5,13-14,16,20-21H,1-3,6-12,15H2/t20-,21-/m1/s1
  • InChiKey: VYEDDDWXKRDQRX-NHCUHLMSSA-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
Rattus norvegicus Serotonin transporter Starlite/ChEMBL References
Homo sapiens histamine receptor H3 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Sodium-dependent dopamine 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
Schistosoma japonicum Sodium-dependent dopamine transporter, 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
Loa Loa (eye worm) hypothetical protein 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
Loa Loa (eye worm) hypothetical protein 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 ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, 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 mansoni norepinephrine/norepinephrine transporter 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
Onchocerca volvulus 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
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
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
Echinococcus multilocularis serotonin transporter 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
Loa Loa (eye worm) solute carrier family 6 member 4 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 Serotonin transporter   630 aa 576 aa 30.9 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Serotonin transporter   630 aa 585 aa 34.2 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 4 630 aa 574 aa 31.5 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Serotonin transporter   630 aa 638 aa 25.1 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Serotonin transporter   630 aa 581 aa 40.1 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 582 aa 35.2 %
Echinococcus granulosus sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 552 aa 41.5 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Serotonin transporter   630 aa 629 aa 47.1 %
Echinococcus multilocularis sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Serotonin transporter   630 aa 520 aa 36.2 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 31.8 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 509 aa 28.3 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 605 aa 37.7 %
Onchocerca volvulus Transmembrane protein 120 homolog Serotonin transporter   630 aa 571 aa 31.2 %
Onchocerca volvulus Serotonin transporter   630 aa 611 aa 26.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi histone deacetylase 1, putative 0.0129 0.7377 1
Leishmania major histone deacetylase, putative 0.0037 0.1086 0.1472
Loa Loa (eye worm) norepinephrine transporter 0.0146 0.8526 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0032 0.0783 0.0918
Plasmodium vivax histone deacetylase, putative 0.0037 0.1086 0.1472
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0114 0.6335 0.6335
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0025 0.0264 0.031
Loa Loa (eye worm) hypothetical protein 0.0032 0.0783 0.0918
Echinococcus granulosus histone deacetylase 6 0.0037 0.1086 0.1274
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0032 0.0783 0.0918
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0129 0.7377 1
Mycobacterium tuberculosis Probable dehydrogenase 0.012 0.6747 0.8809
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.012 0.6747 0.8809
Echinococcus multilocularis FTZ F1 alpha 0.0032 0.0783 0.0918
Loa Loa (eye worm) hypothetical protein 0.0032 0.0783 0.0918
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0025 0.0264 0.031
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0025 0.0264 0.0264
Brugia malayi hypothetical protein 0.0075 0.3708 0.4349
Schistosoma mansoni histone deacetylase 1 2 3 0.0037 0.1086 0.1086
Plasmodium vivax amine transporter, putative 0.0025 0.0264 0.0358
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0032 0.0783 0.0783
Plasmodium vivax glutathione reductase, putative 0.0053 0.2158 0.2925
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0032 0.0783 0.0783
Plasmodium falciparum thioredoxin reductase 0.0053 0.2158 0.2925
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0076 0.375 0.375
Onchocerca volvulus Histone deacetylase 10 homolog 0.0037 0.1086 0.0995
Echinococcus multilocularis histone deacetylase 0.0037 0.1086 0.1274
Toxoplasma gondii histone deacetylase HDAC2 0.0129 0.7377 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0783 0.0918
Trypanosoma cruzi histone deacetylase 1, putative 0.0129 0.7377 1
Trypanosoma brucei histone deacetylase 4 0.0037 0.1086 0.1472
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0032 0.0783 0.0918
Loa Loa (eye worm) hypothetical protein 0.0025 0.0264 0.031
Brugia malayi hypothetical protein 0.0025 0.0264 0.031
Leishmania major histone deacetylase, putative 0.0037 0.1086 0.1472
Loa Loa (eye worm) histone deacetylase 0.0037 0.1086 0.1274
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0129 0.7377 1
Echinococcus multilocularis histone deacetylase 6 0.0037 0.1086 0.1274
Brugia malayi glutathione reductase 0.0053 0.2158 0.2531
Entamoeba histolytica hypothetical protein 0.0075 0.3708 0.5026
Brugia malayi histone deacetylase 11 0.0037 0.1086 0.1274
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0032 0.0783 0.0918
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0032 0.0783 0.0918
Echinococcus multilocularis histone deacetylase 6 0.0037 0.1086 0.1274
Onchocerca volvulus Bile acid receptor homolog 0.0032 0.0783 0.0628
Trypanosoma brucei histone deacetylase 3 0.0037 0.1086 0.1472
Entamoeba histolytica hypothetical protein 0.0075 0.3708 0.5026
Loa Loa (eye worm) steroid hormone receptor 0.0032 0.0783 0.0918
Loa Loa (eye worm) hypothetical protein 0.0032 0.0783 0.0918
Plasmodium vivax hypothetical protein, conserved 0.0025 0.0264 0.0358
Schistosoma mansoni transcription factor LCR-F1 0.0075 0.3708 0.3708
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0264 0.031
Trypanosoma cruzi histone deacetylase, putative 0.0037 0.1086 0.1472
Schistosoma mansoni histone deacetylase 4 5 0.0037 0.1086 0.1086
Echinococcus granulosus histone deacetylase 6 0.0037 0.1086 0.1274
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0025 0.0264 0.0358
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0114 0.6335 0.7431
Onchocerca volvulus 0.0032 0.0783 0.0628
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0032 0.0783 0.0918
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0025 0.0264 0.0264
Trypanosoma cruzi histone deacetylase, putative 0.0037 0.1086 0.1472
Toxoplasma gondii histone deacetylase HDAC5 0.0037 0.1086 0.1472
Brugia malayi steroid hormone receptor 0.0032 0.0783 0.0918
Echinococcus multilocularis thioredoxin glutathione reductase 0.0053 0.2158 0.2531
Brugia malayi Nuclear hormone receptor-like 1 0.0032 0.0783 0.0918
Giardia lamblia Histone deacetylase 0.0129 0.7377 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0032 0.0783 0.0918
Loa Loa (eye worm) histone deacetylase 7A 0.0037 0.1086 0.1274
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0032 0.0783 0.0918
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0146 0.8526 0.8526
Plasmodium falciparum transporter, putative 0.0025 0.0264 0.0358
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0025 0.0264 0.0264
Trypanosoma brucei histone deacetylase, putative 0.0037 0.1086 0.1472
Leishmania major histone deacetylase, putative 0.0129 0.7377 1
Trichomonas vaginalis histone deacetylase, putative 0.0129 0.7377 1
Trypanosoma brucei trypanothione reductase 0.0053 0.2158 0.2925
Loa Loa (eye worm) hypothetical protein 0.0076 0.375 0.4399
Echinococcus granulosus serotonin transporter 0.0146 0.8526 1
Onchocerca volvulus 0.0146 0.8526 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0025 0.0264 0.031
Schistosoma mansoni steroid hormone receptor ad4bp 0.0032 0.0783 0.0783
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0025 0.0264 0.0358
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0025 0.0264 0.031
Loa Loa (eye worm) hypothetical protein 0.0025 0.0264 0.031
Echinococcus multilocularis histone deacetylase 1 0.0129 0.7377 0.8653
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0032 0.0783 0.0783
Schistosoma mansoni thyroid hormone receptor 0.0032 0.0783 0.0783
Brugia malayi Melibiase family protein 0.0076 0.375 0.4399
Plasmodium falciparum histone deacetylase 2 0.0037 0.1086 0.1472
Echinococcus multilocularis histone deacetylase 8 0.0037 0.1086 0.1274
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0032 0.0783 0.0918
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0114 0.6335 0.7431
Echinococcus granulosus histone deacetylase 3 0.0129 0.7377 0.8653
Echinococcus multilocularis histone deacetylase 3 0.0129 0.7377 0.8653
Loa Loa (eye worm) histone deacetylase 1 0.0129 0.7377 0.8653
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0025 0.0264 0.031
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0129 0.7377 1
Brugia malayi Histone deacetylase family protein 0.0037 0.1086 0.1274
Trichomonas vaginalis histone deacetylase, putative 0.0129 0.7377 1
Loa Loa (eye worm) glutathione reductase 0.0053 0.2158 0.2531
Loa Loa (eye worm) hypothetical protein 0.0032 0.0783 0.0918
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0032 0.0783 0.0918
Echinococcus granulosus thioredoxin glutathione reductase 0.0053 0.2158 0.2531
Loa Loa (eye worm) hypothetical protein 0.0025 0.0264 0.031
Schistosoma mansoni sodium/chloride dependent transporter 0.0025 0.0264 0.0264
Trypanosoma cruzi histone deacetylase, putative 0.0037 0.1086 0.1472
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0025 0.0264 0.031
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0032 0.0783 0.0918
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0075 0.3708 0.4349
Echinococcus granulosus histone deacetylase 7 0.0037 0.1086 0.1274
Echinococcus granulosus histone deacetylase 1 0.0129 0.7377 0.8653
Plasmodium vivax histone deacetylase, putative 0.0037 0.1086 0.1472
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0025 0.0264 0.0264
Plasmodium falciparum glutathione reductase 0.0053 0.2158 0.2925
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0133 0.7659 1
Toxoplasma gondii hypothetical protein 0.0025 0.0264 0.0358
Plasmodium falciparum amino acid transporter, putative 0.0025 0.0264 0.0358
Toxoplasma gondii histone deacetylase HDAC4 0.0037 0.1086 0.1472
Loa Loa (eye worm) hypothetical protein 0.0032 0.0783 0.0918
Loa Loa (eye worm) hypothetical protein 0.0146 0.8526 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0025 0.0264 0.031
Loa Loa (eye worm) hypothetical protein 0.0037 0.1086 0.1274
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0032 0.0783 0.0918
Entamoeba histolytica hypothetical protein 0.0075 0.3708 0.5026
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0025 0.0264 0.0358
Echinococcus multilocularis ecdysone induced protein 78C 0.0032 0.0783 0.0918
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0025 0.0264 0.0264
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0025 0.0264 0.0264
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0146 0.8526 1
Schistosoma mansoni sodium-dependent amino acid transporter 0.0025 0.0264 0.0264
Echinococcus granulosus histone deacetylase 8 0.0037 0.1086 0.1274
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0076 0.375 0.5083
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0032 0.0783 0.0918
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0032 0.0783 0.0783
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0032 0.0783 0.0918
Plasmodium vivax thioredoxin reductase, putative 0.0053 0.2158 0.2925
Loa Loa (eye worm) hypothetical protein 0.0129 0.7377 0.8653
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0032 0.0783 0.0918
Schistosoma mansoni coup transcription factor 0.0032 0.0783 0.0783
Loa Loa (eye worm) solute carrier family 6 member 4 0.0146 0.8526 1
Echinococcus granulosus histone deacetylase 6 0.0037 0.1086 0.1274
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0025 0.0264 0.031
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.012 0.6747 0.8809
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0032 0.0783 0.0918
Echinococcus multilocularis serotonin transporter 0.0146 0.8526 1
Plasmodium falciparum histone deacetylase 1 0.0129 0.7377 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.012 0.6747 0.8809
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0053 0.2158 0.2817
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0114 0.6335 0.6335
Loa Loa (eye worm) hypothetical protein 0.0146 0.8526 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0025 0.0264 0.031
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0032 0.0783 0.0918
Mycobacterium tuberculosis Putative ferredoxin reductase 0.012 0.6747 0.8809
Plasmodium vivax histone deacetylase 2, putative 0.0037 0.1086 0.1472
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0032 0.0783 0.0918
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0032 0.0783 0.0918
Mycobacterium tuberculosis Probable reductase 0.012 0.6747 0.8809
Echinococcus granulosus ecdysone induced protein 78C 0.0032 0.0783 0.0918
Loa Loa (eye worm) histone deacetylase 11 0.0037 0.1086 0.1274
Echinococcus multilocularis histone deacetylase 7 0.0037 0.1086 0.1274
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0114 0.6335 0.6335
Schistosoma mansoni retinoic acid receptor RXR 0.0032 0.0783 0.0783
Loa Loa (eye worm) hypothetical protein 0.0032 0.0783 0.0918
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0025 0.0264 0.0264
Trypanosoma cruzi histone deacetylase, putative 0.0037 0.1086 0.1472
Plasmodium vivax histone deacetylase 1, putative 0.0129 0.7377 1
Schistosoma mansoni histone deacetylase 0.0129 0.7377 0.7377
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0032 0.0783 0.0918
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0032 0.0783 0.0628
Trypanosoma brucei histone deacetylase 1 0.0129 0.7377 1
Toxoplasma gondii melibiase subfamily protein 0.0114 0.6335 0.8587
Brugia malayi nuclear receptor NHR-88 0.0032 0.0783 0.0918
Loa Loa (eye worm) hypothetical protein 0.0025 0.0264 0.031
Trichomonas vaginalis histone deacetylase, putative 0.0129 0.7377 1
Trichomonas vaginalis histone deacetylase, putative 0.0129 0.7377 1
Trypanosoma cruzi histone deacetylase, putative 0.0037 0.1086 0.1472
Echinococcus granulosus histone deacetylase 0.0037 0.1086 0.1274
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0032 0.0783 0.0918
Treponema pallidum sodium- and chloride- dependent transporter 0.0146 0.8526 1
Trichomonas vaginalis histone deacetylase, putative 0.0129 0.7377 1
Toxoplasma gondii hypothetical protein 0.0025 0.0264 0.0358
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0133 0.7659 1
Schistosoma mansoni histone deacetylase 0.0129 0.7377 0.7377
Onchocerca volvulus Protein ultraspiracle homolog 0.0032 0.0783 0.0628
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0114 0.6335 0.7431
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0032 0.0783 0.0918
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0032 0.0783 0.0918
Brugia malayi Thioredoxin reductase 0.0053 0.2158 0.2531
Brugia malayi ecdysteroid receptor 0.0032 0.0783 0.0918
Loa Loa (eye worm) histone deacetylase 3 0.0129 0.7377 0.8653
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0025 0.0264 0.5
Brugia malayi histone deacetylase 3 (HD3) 0.0129 0.7377 0.8653
Schistosoma mansoni thyroid hormone receptor 0.0032 0.0783 0.0783
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0075 0.3708 0.4349
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0025 0.0264 0.0264
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0032 0.0783 0.0918
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0025 0.0264 0.031
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0032 0.0783 0.0918
Echinococcus multilocularis sodium and chloride dependent glycine 0.0025 0.0264 0.031
Schistosoma mansoni histone deacetylase hda2 0.0037 0.1086 0.1086
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0025 0.0264 0.031
Mycobacterium tuberculosis Probable oxidoreductase 0.0133 0.7659 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0032 0.0783 0.0783
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0032 0.0783 0.0918
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0032 0.0783 0.0918
Schistosoma mansoni sodium/chloride dependent transporter 0.0025 0.0264 0.0264
Schistosoma mansoni RAR-like nuclear receptor 0.0032 0.0783 0.0783
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0032 0.0783 0.0918
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0114 0.6335 0.6335
Echinococcus granulosus FTZ F1 alpha 0.0032 0.0783 0.0918
Loa Loa (eye worm) thioredoxin reductase 0.0053 0.2158 0.2531
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0032 0.0783 0.0918
Toxoplasma gondii thioredoxin reductase 0.0053 0.2158 0.2925
Entamoeba histolytica hypothetical protein 0.0075 0.3708 0.5026
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0032 0.0783 0.0918
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0032 0.0783 0.0918
Loa Loa (eye worm) hypothetical protein 0.0032 0.0783 0.0918
Brugia malayi histone deacetylase 1 (HD1) 0.0129 0.7377 0.8653
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0032 0.0783 0.0783
Schistosoma mansoni histone deacetylase 4 5 0.0037 0.1086 0.1086
Brugia malayi Steroid receptor seven-up type 2 0.0032 0.0783 0.0918
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0133 0.7659 1
Trichomonas vaginalis histone deacetylase, putative 0.0129 0.7377 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0146 0.8526 0.8526
Brugia malayi Histone deacetylase family protein 0.0037 0.1086 0.1274
Echinococcus multilocularis histone deacetylase 6 0.0037 0.1086 0.1274
Loa Loa (eye worm) hypothetical protein 0.0146 0.8526 1
Brugia malayi Histone deacetylase 1 0.0129 0.7377 0.8653
Echinococcus granulosus sodium and chloride dependent glycine 0.0025 0.0264 0.031
Brugia malayi photoreceptor-specific nuclear receptor 0.0032 0.0783 0.0918
Trypanosoma cruzi trypanothione reductase, putative 0.0053 0.2158 0.2925
Plasmodium falciparum histone deacetylase, putative 0.0037 0.1086 0.1472
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0032 0.0783 0.0918
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0025 0.0264 0.031
Loa Loa (eye worm) serotonin transporter b 0.0146 0.8526 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0025 0.0264 0.031
Schistosoma mansoni hypothetical protein 0.0075 0.3708 0.3708
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0032 0.0783 0.0918
Loa Loa (eye worm) hypothetical protein 0.0025 0.0264 0.031
Leishmania major histone deacetylase, putative 0.0129 0.7377 1
Trypanosoma brucei histone deacetylase 2 0.0037 0.1086 0.1472
Brugia malayi nuclear hormone receptor 0.0032 0.0783 0.0918
Entamoeba histolytica histone deacetylase, putative 0.0129 0.7377 1
Leishmania major trypanothione reductase 0.0053 0.2158 0.2925
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0025 0.0264 0.031
Toxoplasma gondii histone deacetylase HDAC1 0.0037 0.1086 0.1472
Loa Loa (eye worm) hypothetical protein 0.0025 0.0264 0.031
Schistosoma mansoni histone deacetylase hda2 0.0037 0.1086 0.1086
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0076 0.375 0.375
Toxoplasma gondii histone deacetylase HDAC3 0.0129 0.7377 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0032 0.0783 0.0918
Schistosoma mansoni nuclear hormone receptor 0.0032 0.0783 0.0783
Echinococcus multilocularis sodium and chloride dependent glycine 0.0025 0.0264 0.031

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 8.5 Antagonist activity at human histamine H3 receptor ChEMBL. 17583504
Ki (binding) = 3.7 nM Binding affinity to human histamine H3 receptor ChEMBL. 17583504
Ki (binding) = 3.7 nM Binding affinity to human histamine H3 receptor ChEMBL. 17583504
Ki (binding) = 6 nM Binding affinity to rat SERT ChEMBL. 17583504
Ki (binding) = 6 nM Binding affinity to rat SERT ChEMBL. 17583504
Ki (binding) = 19.7 nM Binding affinity to human SERT ChEMBL. 17583504
Ki (binding) = 19.7 nM Binding affinity to human SERT ChEMBL. 17583504
pA2 (functional) = 8.5 Antagonist activity at human histamine H3 receptor ChEMBL. 17583504

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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