Detailed information for compound 1526619

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.534 | Formula: C22H27N3O2S
  • H donors: 1 H acceptors: 2 LogP: 3.54 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccc(cc1)S(=O)(=O)n1ccc2c1ccc(c2)CN1CCNCC1)C
  • InChi: 1S/C22H27N3O2S/c1-17(2)19-4-6-21(7-5-19)28(26,27)25-12-9-20-15-18(3-8-22(20)25)16-24-13-10-23-11-14-24/h3-9,12,15,17,23H,10-11,13-14,16H2,1-2H3
  • InChiKey: ZCLMNAOXIFZSNT-UHFFFAOYSA-N  


Substructure search Similarity search

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 5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_145685 All targets in OG5_145685
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_145685 All targets in OG5_145685
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
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.1335 0.1258
Schistosoma mansoni hypothetical protein 0.0152 0.128 0.2373
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.1335 1
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.019 0.1668 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0045 0.0192 0.0842
Echinococcus granulosus ryanodine receptor 44f 0.0426 0.4087 0.4035
Brugia malayi MIR domain containing protein 0.0035 0.0087 0.0171
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.1335 0.1258
Echinococcus granulosus aldehyde reductase 0.0112 0.0869 0.0788
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.1335 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0427 0.3199
Mycobacterium tuberculosis Conserved protein 0.0045 0.0192 0.1441
Trypanosoma brucei RNA helicase, putative 0.0152 0.128 0.7368
Onchocerca volvulus 0.0157 0.1335 0.4154
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.1335 0.1258
Mycobacterium tuberculosis Probable oxidoreductase 0.0157 0.1335 1
Schistosoma mansoni hypothetical protein 0.0197 0.1744 0.3297
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0157 0.1335 0.2611
Loa Loa (eye worm) hypothetical protein 0.0168 0.145 0.4512
Schistosoma mansoni ryanodine receptor related 0.0526 0.5112 1
Brugia malayi hypothetical protein 0.034 0.3213 0.6285
Echinococcus granulosus voltage gated potassium channel subunit 0.0045 0.0192 0.0106
Echinococcus granulosus ryanodine receptor 44f 0.0332 0.3128 0.3067
Loa Loa (eye worm) oxidoreductase 0.0157 0.1335 0.4154
Loa Loa (eye worm) hypothetical protein 0.0168 0.145 0.4512
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0192 0.0842
Loa Loa (eye worm) hypothetical protein 0.034 0.3213 1
Echinococcus granulosus hypothetical protein 0.0157 0.1335 0.1258
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.1335 0.1258
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.1335 0.1258
Loa Loa (eye worm) oxidoreductase 0.0157 0.1335 0.4154
Trichomonas vaginalis aldo-keto reductase, putative 0.0045 0.0192 0.0842
Onchocerca volvulus 0.0157 0.1335 0.4154
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.1335 0.1258
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.1335 1
Loa Loa (eye worm) ryanodine receptor 0.0124 0.0997 0.3105
Echinococcus multilocularis muscleblind protein 0.0168 0.145 0.1374
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0045 0.0192 0.5
Schistosoma mansoni hypothetical protein 0.013 0.1055 0.1925
Schistosoma mansoni pol-related 0.0157 0.1335 0.2483
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0157 0.1335 0.2611
Trichomonas vaginalis aldo-keto reductase, putative 0.0045 0.0192 0.0842
Echinococcus multilocularis voltage gated potassium channel subunit 0.0045 0.0192 0.0106
Trypanosoma brucei aldo-keto reductase, putative 0.0157 0.1335 0.774
Giardia lamblia Aldose reductase 0.0157 0.1335 0.5
Trypanosoma cruzi aldo-keto reductase 0.0157 0.1335 0.774
Entamoeba histolytica alcohol dehydrogenase, putative 0.0045 0.0192 0.1441
Plasmodium vivax aldehyde reductase, putative 0.0045 0.0192 0.5
Loa Loa (eye worm) oxidoreductase 0.0157 0.1335 0.4154
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0157 0.1335 1
Echinococcus multilocularis aldo keto reductase 0.0157 0.1335 0.1258
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.1335 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.1335 0.1258
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.1335 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.1335 0.1258
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0045 0.0192 0.1441
Brugia malayi NADH-dependent xylose reductase 0.0045 0.0192 0.0376
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.019 0.1668 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.1335 0.1258
Echinococcus granulosus aldo keto reductase 0.0157 0.1335 0.1258
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.0427 0.0343
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1003 1 1
Loa Loa (eye worm) ryanodine receptor 0.0196 0.1738 0.5411
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0157 0.1335 1
Echinococcus multilocularis geminin 0.0197 0.1744 0.1671
Leishmania major prostaglandin f synthase, putative 0.0157 0.1335 1
Leishmania major aldo-keto reductase-like protein 0.0157 0.1335 1
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0061 0.0348 0.0519
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.1335 0.1258
Schistosoma mansoni potassium channel beta 0.0045 0.0192 0.0209
Schistosoma mansoni hypothetical protein 0.0197 0.1744 0.3297
Schistosoma mansoni aldo-keto reductase 0.0157 0.1335 0.2483
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0427 0.0676
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.1335 0.1258
Entamoeba histolytica MIR domain protein 0.0035 0.0087 0.0654
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0427 0.3199
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.1335 0.1258
Brugia malayi cation channel family protein 0.0225 0.2029 0.3969
Mycobacterium ulcerans oxidoreductase 0.0157 0.1335 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.1335 0.1258
Loa Loa (eye worm) hypothetical protein 0.0157 0.1335 0.4154
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.1335 1
Mycobacterium ulcerans hypothetical protein 0.0045 0.0192 0.1441
Entamoeba histolytica aldose reductase, putative 0.0157 0.1335 1
Echinococcus multilocularis muscleblind protein 1 0.0168 0.145 0.1374
Echinococcus multilocularis aldo keto reductase 0.0157 0.1335 0.1258
Trypanosoma brucei prostaglandin f synthase 0.0157 0.1335 0.774
Entamoeba histolytica aldose reductase, putative 0.0157 0.1335 1
Giardia lamblia Aldose reductase 0.0157 0.1335 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.1335 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0045 0.0192 0.0376
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0157 0.1335 0.2611
Echinococcus granulosus muscleblind protein 0.0168 0.145 0.1374
Loa Loa (eye worm) hypothetical protein 0.0332 0.3128 0.9736
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0045 0.0192 0.0106
Plasmodium falciparum aldo-keto reductase, putative 0.0045 0.0192 0.5
Echinococcus granulosus aldo keto reductase 0.0157 0.1335 0.1258
Trichomonas vaginalis aldo/keto reductase, putative 0.0157 0.1335 1
Echinococcus granulosus aldo keto reductase 0.0157 0.1335 0.1258
Loa Loa (eye worm) hypothetical protein 0.0064 0.0382 0.119
Leishmania major hypothetical protein, conserved 0.0129 0.1047 0.7841
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.0427 0.3199
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.1335 1
Brugia malayi Muscleblind-like protein 0.0168 0.145 0.2836
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.1335 0.1258
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.1335 0.1258
Mycobacterium leprae Possible oxidoreductase 0.0045 0.0192 0.1441
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0157 0.1335 1
Toxoplasma gondii aldose reductase, putative 0.0157 0.1335 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0157 0.1335 1
Echinococcus multilocularis ryanodine receptor 44f 0.0426 0.4087 0.4035
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.1335 1
Onchocerca volvulus 0.0035 0.0087 0.0272
Onchocerca volvulus 0.0157 0.1335 0.4154
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0157 0.1335 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0157 0.1335 0.774
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0157 0.1335 0.2611
Onchocerca volvulus 0.0157 0.1335 0.4154
Loa Loa (eye worm) MIR domain-containing protein 0.0035 0.0087 0.0272
Schistosoma mansoni aldo-keto reductase 0.0157 0.1335 0.2483
Loa Loa (eye worm) hypothetical protein 0.0096 0.0709 0.2207
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0427 0.3199
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.1335 0.1258
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.1335 0.1258
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0427 0.0676
Onchocerca volvulus 0.0157 0.1335 0.4154
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.1335 1
Onchocerca volvulus 0.0157 0.1335 0.4154
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.1335 0.1258
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.1335 0.1258
Echinococcus multilocularis ryanodine receptor 44f 0.0332 0.3128 0.3067
Onchocerca volvulus 0.0045 0.0192 0.0599
Onchocerca volvulus 0.034 0.3213 1
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0064 0.0382 0.0588
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.1335 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0157 0.1335 1
Loa Loa (eye worm) hypothetical protein 0.01 0.0751 0.2339
Loa Loa (eye worm) oxidoreductase 0.0157 0.1335 0.4154
Echinococcus multilocularis aldehyde reductase 0.0112 0.0869 0.0788
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.0427 0.3199
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0157 0.1335 1
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0526 0.5112 1
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0161 0.1373 0.2559
Echinococcus granulosus geminin 0.0197 0.1744 0.1671
Entamoeba histolytica aldose reductase, putative 0.0157 0.1335 1
Plasmodium falciparum aldehyde reductase, putative 0.0045 0.0192 0.5
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0045 0.0192 0.0599
Echinococcus multilocularis aldo keto reductase 0.0157 0.1335 0.1258
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0157 0.1335 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.1335 1
Echinococcus multilocularis aldo keto reductase 0.0157 0.1335 0.1258
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0045 0.0192 0.0842
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.0427 0.0343
Entamoeba histolytica alcohol dehydrogenase, putative 0.0045 0.0192 0.1441
Mycobacterium leprae Conserved hypothetical protein 0.0112 0.0869 0.651
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.1335 0.1258
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.0427 0.2054
Loa Loa (eye worm) oxidoreductase 0.0157 0.1335 0.4154

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 14.9 nM Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells ChEMBL. 24900216

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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