TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 386.508 | Formula: C21H26N2O3S
H donors: 1 H acceptors: 2 LogP: 3.16 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCC(CC1)Oc1ccccc1
InChi: 1S/C21H26N2O3S/c24-27(25,21-7-6-17-8-12-22-13-9-18(17)16-21)23-14-10-20(11-15-23)26-19-4-2-1-3-5-19/h1-7,16,20,22H,8-15H2
InChiKey: HJBSESAYYXFMSA-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 2B, G protein-coupled	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 2C, 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	hypothetical protein	Get druggable targets OG5_144688	All targets in OG5_144688
Brugia malayi	Serotonin receptor	Get druggable targets OG5_135430	All targets in OG5_135430
Echinococcus multilocularis	conserved hypothetical protein	Get druggable targets OG5_144688	All targets in OG5_144688

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
Plasmodium falciparum	inosine-5'-monophosphate dehydrogenase	0.0414	0.4821	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0542	0.0963
Loa Loa (eye worm)	methionyl-tRNA synthetase	0.0054	0.0436	0.0515
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0354	0.033
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0166	0.18	0.3601
Schistosoma mansoni	peptidase Clp (S14 family)	0.0166	0.18	0.3318
Trypanosoma cruzi	methionyl-tRNA synthetase, putative	0.0054	0.0436	0.0649
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0542	0.052
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0166	0.18	1
Onchocerca volvulus		0.0262	0.2963	0.3813
Trypanosoma cruzi	GMP reductase	0.0425	0.4949	1
Schistosoma mansoni	methionine-tRNA synthetase	0.0054	0.0436	0.0765
Loa Loa (eye worm)	MH2 domain-containing protein	0.0125	0.1304	0.161
Echinococcus multilocularis	methionine tRNA synthetase	0.0054	0.0436	0.0412
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0166	0.18	0.1777
Brugia malayi	glutaminase DH11.1	0.027	0.306	0.3846
Toxoplasma gondii	LsmAD domain-containing protein	0.0029	0.0123	0.0194
Brugia malayi	Pax transcription factor protein 2	0.0262	0.2963	0.3724
Mycobacterium ulcerans	inosine 5'-monophosphate dehydrogenase	0.0425	0.4949	1
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0425	0.4949	1
Brugia malayi	Latrophilin receptor protein 2	0.0212	0.2364	0.2971
Echinococcus multilocularis	conserved hypothetical protein	0.0833	0.993	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0166	0.18	0.3601
Echinococcus granulosus	GPCR family 2	0.0212	0.2364	0.2343
Trypanosoma brucei	inosine-5'-monophosphate dehydrogenase	0.0425	0.4949	1
Trypanosoma cruzi	GMP reductase	0.0425	0.4949	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0212	0.2364	0.2947
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0183	0.2005	0.252
Loa Loa (eye worm)	GMP reductase	0.0183	0.2005	0.2493
Mycobacterium leprae	PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD)	0.0193	0.2132	0.3759
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0212	0.2364	0.236
Giardia lamblia	Methionyl-tRNA synthetase	0.0054	0.0436	1
Brugia malayi	GMP reductase	0.0183	0.2005	0.252
Leishmania major	hypothetical protein, conserved	0.0029	0.0123	0.0194
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0354	0.0611
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0354	0.0611
Onchocerca volvulus		0.0632	0.7473	1
Echinococcus granulosus	methionine tRNA synthetase	0.0054	0.0436	0.041
Brugia malayi	methionyl-tRNA synthetase	0.0054	0.0436	0.0548
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0943	0.1154
Schistosoma mansoni	hypothetical protein	0.0212	0.2364	0.4375
Leishmania major	inosine-5-monophosphate dehydrogenase	0.0425	0.4949	1
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0425	0.4949	1
Loa Loa (eye worm)	tyrosyl-tRNA synthetase	0.0034	0.0184	0.0197
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0425	0.4949	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0459	0.5369	0.6747
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0354	0.0445
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0212	0.2364	0.2343
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0166	0.18	0.3697
Echinococcus multilocularis	inosine 5' monophosphate dehydrogenase 2	0.0425	0.4949	0.4969
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0109	0.1103	0.1477
Trypanosoma brucei	GMP reductase	0.0425	0.4949	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0109	0.1103	0.1085
Trichomonas vaginalis	glutaminase, putative	0.027	0.306	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0671	0.7957	1
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0231	0.2592	0.4778
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0212	0.2364	0.236
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0109	0.1103	0.1477
Brugia malayi	inosine-5'-monophosphate dehydrogenase family protein	0.0425	0.4949	0.6219
Onchocerca volvulus	Putative GMP reductase	0.0183	0.2005	0.2498
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0542	0.0963
Loa Loa (eye worm)	hypothetical protein	0.0671	0.7957	1
Schistosoma mansoni	glutaminase	0.027	0.306	0.5677
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena	0.0231	0.2592	0.4778
Echinococcus granulosus	peptidase Clp S14 family	0.0109	0.1103	0.1078
Toxoplasma gondii	IMP dehydrogenas	0.0425	0.4949	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0354	0.0327
Plasmodium vivax	methionine--tRNA ligase, putative	0.0054	0.0436	0.0852
Brugia malayi	RNA binding protein	0.0063	0.0542	0.0682
Brugia malayi	Serotonin receptor	0.0561	0.6615	0.8313
Plasmodium falciparum	methionine--tRNA ligase	0.0054	0.0436	0.0852
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0671	0.7957	1
Loa Loa (eye worm)	hypothetical protein	0.0632	0.7473	0.9389
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0671	0.7957	1
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0183	0.2005	0.252
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0193	0.2132	0.4277
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0166	0.18	0.179
Schistosoma mansoni	eyes absent homolog	0.0096	0.0943	0.1713
Schistosoma mansoni	hypothetical protein	0.0459	0.5369	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0109	0.1103	0.1477
Leishmania major	guanosine monophosphate reductase	0.0425	0.4949	1
Brugia malayi	TAR-binding protein	0.0063	0.0542	0.0682
Wolbachia endosymbiont of Brugia malayi	IMP dehydrogenase	0.0425	0.4949	1
Toxoplasma gondii	methionyl-tRNA synthetase	0.0054	0.0436	0.083
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0542	0.0649
Plasmodium vivax	inosine-5'-monophosphate dehydrogenase, putative	0.0414	0.4821	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0057	0.0473	0.0929
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0212	0.2364	0.2971
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0166	0.18	1
Entamoeba histolytica	methionyl-tRNA synthetase, putative	0.0021	0.0028	0.5
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0057	0.0473	0.0929
Schistosoma mansoni	hypothetical protein	0.0212	0.2364	0.4375
Brugia malayi	MH2 domain containing protein	0.0125	0.1304	0.1639
Loa Loa (eye worm)	IMP dehydrogenase 1	0.0425	0.4949	0.6206
Brugia malayi	Probable ClpP-like protease	0.0166	0.18	0.2262
Loa Loa (eye worm)	glutaminase 2	0.027	0.306	0.3824
Plasmodium vivax	ataxin-2 like protein, putative	0.0029	0.0123	0.0199
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0057	0.0473	0.2513
Leishmania major	methionyl-tRNA synthetase, putative	0.0054	0.0436	0.083
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.0542	0.0682
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0354	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0459	0.5369	0.6735
Wolbachia endosymbiont of Brugia malayi	methionyl-tRNA synthetase	0.0054	0.0436	0.083
Mycobacterium ulcerans	methionyl-tRNA synthetase	0.0054	0.0436	0.083
Loa Loa (eye worm)	pax transcription factor protein 2	0.0262	0.2963	0.3702
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0542	0.0649
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0354	0.033
Echinococcus granulosus	inosine 5' monophosphate dehydrogenase 2	0.0425	0.4949	0.4935
Toxoplasma gondii	hypothetical protein	0.0057	0.0473	0.0905
Loa Loa (eye worm)	transcription factor SMAD2	0.0125	0.1304	0.161
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0212	0.2364	0.2343
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0166	0.18	1
Loa Loa (eye worm)	hypothetical protein	0.0212	0.2364	0.2947
Loa Loa (eye worm)	hypothetical protein	0.0166	0.18	0.2235
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0414	0.4821	0.9741
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0542	0.0963
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0123	0.0199
Brugia malayi	protein ZK524.3	0.0021	0.0028	0.0035
Schistosoma mansoni	hypothetical protein	0.0212	0.2364	0.4375
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0542	0.0963
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD)	0.0425	0.4949	1
Brugia malayi	hypothetical protein	0.0632	0.7473	0.9391
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0542	0.0649
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0542	0.0963
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0166	0.18	0.3601
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0943	0.1154
Brugia malayi	hypothetical protein	0.0029	0.0123	0.0155
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0166	0.18	0.3697
Loa Loa (eye worm)	glutaminase	0.027	0.306	0.3824
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0123	0.012
Echinococcus granulosus	tar DNA binding protein	0.0063	0.0542	0.0516
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0166	0.18	0.3601
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0166	0.18	0.3022
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0354	0.0611
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0123	0.0199
Mycobacterium ulcerans	glutaminase	0.027	0.306	0.6162
Brugia malayi	hypothetical protein	0.0096	0.0943	0.1185
Mycobacterium leprae	ATP-dependent Clp protease proteolytic subunit 1	0.0057	0.0473	0.0082
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0425	0.4949	1
Schistosoma mansoni	inosine-5-monophosphate dehydrogenase	0.0425	0.4949	0.9214
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0354	0.0412
Schistosoma mansoni	hypothetical protein	0.0212	0.2364	0.4375
Trypanosoma brucei	methionyl-tRNA synthetase, putative	0.0054	0.0436	0.0649
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0166	0.18	0.3601
Echinococcus multilocularis	GPCR, family 2	0.0212	0.2364	0.236
Brugia malayi	methionyl-tRNA synthetase	0.0021	0.0028	0.0035

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 508 nM	Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay	ChEMBL.	19269173
EC50 (functional)	> 9940 nM	Agonist activity at human recombinant 5HT2B receptor by cell-based system	ChEMBL.	19269173
Emax (functional)	= 59 %	Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay relative to serotonin	ChEMBL.	19269173

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: CHEMBL521644

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 1015985