TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 296.428 | Formula: C15H24N2O2S
H donors: 0 H acceptors: 2 LogP: 2.46 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCc1ccc(cc1)S(=O)(=O)N(C1CCN(CC1)C)C
InChi: 1S/C15H24N2O2S/c1-4-13-5-7-15(8-6-13)20(18,19)17(3)14-9-11-16(2)12-10-14/h5-8,14H,4,9-12H2,1-3H3
InChiKey: DAJNTHNLKGMDAK-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 2C, G protein-coupled	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Serotonin receptor	Get druggable targets OG5_135430	All targets in OG5_135430

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
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.019	0	0.5
Brugia malayi	Carboxylesterase family protein	0.0272	0.0577	0.0577
Loa Loa (eye worm)	acetylcholinesterase 1	0.1613	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0272	0.0577	0.0577
Onchocerca volvulus		0.0272	0.0577	0.5
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.019	0	0.5
Brugia malayi	Carboxylesterase family protein	0.0272	0.0577	0.0577
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1613	1	1
Brugia malayi	hypothetical protein	0.0272	0.0577	0.0577
Plasmodium falciparum	dihydroorotate dehydrogenase	0.019	0	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0272	0.0577	1
Schistosoma mansoni	acetylcholinesterase	0.0272	0.0577	0.0577
Onchocerca volvulus		0.0272	0.0577	0.5
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.1613	1	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0272	0.0577	1
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.019	0	0.5
Echinococcus granulosus	acetylcholinesterase	0.1613	1	1
Echinococcus multilocularis	carboxylesterase 5A	0.1613	1	1
Onchocerca volvulus		0.0272	0.0577	0.5
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.019	0	0.5
Leishmania major	dihydroorotate dehydrogenase	0.019	0	0.5
Brugia malayi	Serotonin receptor	0.0561	0.2608	0.2608
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0272	0.0577	0.5
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0272	0.0577	0.0577
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0272	0.0577	0.0577
Brugia malayi	Carboxylesterase family protein	0.1613	1	1
Echinococcus multilocularis	acetylcholinesterase	0.1613	1	1
Loa Loa (eye worm)	hypothetical protein	0.1613	1	1
Loa Loa (eye worm)	carboxylesterase	0.1613	1	1
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.019	0	0.5
Schistosoma mansoni	gliotactin	0.0272	0.0577	0.0577
Onchocerca volvulus		0.0272	0.0577	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.0272	0.0577	0.0577
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.019	0	0.5
Onchocerca volvulus		0.0272	0.0577	0.5
Echinococcus granulosus	carboxylesterase 5A	0.1613	1	1
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.019	0	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0272	0.0577	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0272	0.0577	1
Echinococcus granulosus	acetylcholinesterase	0.1613	1	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0272	0.0577	0.5
Brugia malayi	Carboxylesterase family protein	0.0272	0.0577	0.0577
Echinococcus multilocularis	acetylcholinesterase	0.1613	1	1
Brugia malayi	Carboxylesterase family protein	0.0272	0.0577	0.0577
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0272	0.0577	0.0577

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 164 nM	Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins	ChEMBL.	22153942
IC50 (binding)	= 452 nM	Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins	ChEMBL.	22153942

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: CHEMBL1933401

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 1601551