TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 411.56 | Formula: C23H29N3O2S
H donors: 0 H acceptors: 2 LogP: 4 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)Cc1ccc2c(c1)ccn2S(=O)(=O)c1ccc(cc1)C(C)C
InChi: 1S/C23H29N3O2S/c1-18(2)20-5-7-22(8-6-20)29(27,28)26-11-10-21-16-19(4-9-23(21)26)17-25-14-12-24(3)13-15-25/h4-11,16,18H,12-15,17H2,1-3H3
InChiKey: HGMNPLGJPRITQB-UHFFFAOYSA-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

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

Ranking Plot

Putative Targets List

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

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 17.9 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

ChEMBL: CHEMBL1785061

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 1526993