TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 421.529 | Formula: C21H28FN3O3S
H donors: 1 H acceptors: 2 LogP: 3.38 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)S(=O)(=O)NC(CCN1CCN(CC1)c1ccc(cc1)F)C
InChi: 1S/C21H28FN3O3S/c1-17(23-29(26,27)21-9-7-20(28-2)8-10-21)11-12-24-13-15-25(16-14-24)19-5-3-18(22)4-6-19/h3-10,17,23H,11-16H2,1-2H3
InChiKey: DYKKTQJWQWWKPU-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 7, adenylate cyclase-coupled	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	biogenic amine (5HT) receptor	Get druggable targets OG5_133074	All targets in OG5_133074
Echinococcus multilocularis	biogenic amine (5HT) receptor	Get druggable targets OG5_133074	All targets in OG5_133074
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133074	All targets in OG5_133074

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
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0048	0.0786	0.1006
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0136	0.2751	0.2751
Onchocerca volvulus		0.0028	0.0325	1
Schistosoma mansoni	hypothetical protein	0.0048	0.0786	0.068
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0235	0.0183
Echinococcus multilocularis	musashi	0.0028	0.0325	0.0325
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0235	0.0183
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0136	0.2751	0.2751
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0235	0.0183
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0153	0.314	1
Echinococcus multilocularis	geminin	0.0167	0.3457	0.3457
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0136	0.2751	1
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0347	0.7519	1
Schistosoma mansoni	hypothetical protein	0.0048	0.0786	0.068
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.0347	0.7519	1
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0136	0.2751	0.2751
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0099	0.0315
Echinococcus multilocularis	lamin dm0	0.0028	0.0325	0.0325
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0235	0.0183
Brugia malayi	intermediate filament protein	0.0028	0.0325	0.039
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0347	0.7519	1
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0347	0.7519	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0136	0.2751	1
Schistosoma mansoni	lamin	0.0028	0.0325	0.0214
Echinococcus multilocularis	lamin	0.0028	0.0325	0.0325
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0235	0.0212
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0114	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0325	0.1036
Plasmodium falciparum	dihydroorotate dehydrogenase	0.0347	0.7519	1
Leishmania major	dihydroorotate dehydrogenase	0.0347	0.7519	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0153	0.314	0.415
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0235	0.0748
Brugia malayi	latrophilin 2 splice variant baaae	0.0105	0.2051	0.2695
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0099	0.003
Echinococcus granulosus	GPCR family 2	0.0048	0.0786	0.0786
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0235	0.0163
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0347	0.7519	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0235	0.0748
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0235	0.0269
Schistosoma mansoni	hypothetical protein	0.0048	0.0786	0.068
Schistosoma mansoni	hypothetical protein	0.0048	0.0786	0.068
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.0347	0.7519	1
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0325	0.1036
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0457	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0099	0.0315
Schistosoma mansoni	hypothetical protein	0.0167	0.3457	0.3381
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0235	0.0183
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.0347	0.7519	1
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0136	0.2751	1
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.0347	0.7519	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0153	0.314	0.415
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0048	0.0786	0.0786
Loa Loa (eye worm)	hypothetical protein	0.0153	0.314	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0235	0.0163
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0235	0.0183
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0136	0.2751	1
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.0347	0.7519	1
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0347	0.7519	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0114	0.002
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0048	0.0786	0.0786
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0114	0.0363
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0235	0.0212
Echinococcus granulosus	lamin	0.0028	0.0325	0.0325
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0099	0.0315
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0325	0.039
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0235	0.0269
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0235	0.0748
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0114	0.002
Schistosoma mansoni	hypothetical protein	0.0167	0.3457	0.3381
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0099	0.0315
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0136	0.2751	0.2751
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0114	0.002
Schistosoma mansoni	hypothetical protein	0.0105	0.2051	0.1959
Echinococcus granulosus	geminin	0.0167	0.3457	0.3457
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0048	0.0786	0.0786
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0325	0.1036
Brugia malayi	Zinc finger, C2H2 type family protein	0.0136	0.2751	0.3631
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0457	1	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0114	0.0114
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0235	0.0459
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0114	0.0114
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0033	0.0106
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0136	0.2751	0.3561
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0099	0.5
Loa Loa (eye worm)	hypothetical protein	0.0105	0.2051	0.653
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0048	0.0786	0.0786
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0235	0.0183
Schistosoma mansoni	dihydroorotate dehydrogenase	0.0347	0.7519	0.7491
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.0347	0.7519	1
Brugia malayi	Latrophilin receptor protein 2	0.0048	0.0786	0.1006
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0136	0.2751	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0235	0.0163
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0114	0.005
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0114	0.0108
Echinococcus multilocularis	GPCR, family 2	0.0048	0.0786	0.0786
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0136	0.2751	1
Echinococcus granulosus	intermediate filament protein	0.0028	0.0325	0.0325
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0114	0.5
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0235	0.0183
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0235	0.0459
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0325	0.0214
Echinococcus granulosus	lamin dm0	0.0028	0.0325	0.0325
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0048	0.0786	0.2504
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0235	0.0269
Onchocerca volvulus		0.0028	0.0325	1
Schistosoma mansoni	lamin	0.0028	0.0325	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0314	0.0999
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0786	0.2504
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.0235	0.0459
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0099	0.0315
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.0347	0.7519	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0136	0.2751	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 373 nM	Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane	ChEMBL.	18456500

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: CHEMBL495685

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 998091