TDR Targets

Basic information

Technical information

TDR Targets ID: 1704705
Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-8-ylsu lfonyl)piperazin-1-yl]-1-(2,3-dihydroindol-1- yl)ethanone
MW: 457.543 | Formula: C23H27N3O5S
H donors: 0 H acceptors: 3 LogP: 2.08 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCc2c1cccc2)CN1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChi: 1S/C23H27N3O5S/c27-23(26-9-8-18-4-1-2-5-20(18)26)17-24-10-12-25(13-11-24)32(28,29)19-6-7-21-22(16-19)31-15-3-14-30-21/h1-2,4-7,16H,3,8-15,17H2
InChiKey: NMWRFZWGIYTOFT-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

2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-8-ylsulfonyl)piperazin-1-yl]-1-indolin-1-yl-ethanone
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-8-ylsulfonyl)-1-piperazinyl]-1-(1-indolinyl)ethanone
T5539468

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0099	0.0708	0.3077
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0183	0.1593	0.1593
Echinococcus granulosus	sodium and chloride dependent glycine	0.0073	0.0437	0.0437
Loa Loa (eye worm)	diacylglycerol kinase 2	0.0038	0.0074	0.0074
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.0074	0.5
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0437	0.0437
Brugia malayi	Eye-specific diacylglycerol kinase	0.0038	0.0074	0.0324
Onchocerca volvulus	Ceramide kinase 1 homolog	0.0038	0.0074	0.5
Schistosoma mansoni	sphingoid long chain base kinase	0.0985	1	1
Loa Loa (eye worm)	hypothetical protein	0.0251	0.2302	0.2302
Leishmania major	sphingosine kinase A, B, putative	0.0038	0.0074	0.5
Plasmodium vivax	diacylglycerol kinase, putative	0.0038	0.0074	0.5
Toxoplasma gondii	diacylglycerol kinase, putative	0.0038	0.0074	0.5
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0038	0.0074	0.0074
Echinococcus granulosus	sodium and chloride dependent glycine	0.0073	0.0437	0.0437
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0251	0.0251
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0251	0.1091
Schistosoma mansoni	diacylglycerol kinase zeta iota	0.0038	0.0074	0.0074
Brugia malayi	diacylglycerol kinase	0.0038	0.0074	0.0324
Schistosoma mansoni	sodium/chloride dependent transporter	0.0073	0.0437	0.0437
Echinococcus granulosus	Diacylglycerol kinase zeta	0.0038	0.0074	0.0074
Echinococcus multilocularis	sphingosine kinase 1	0.0985	1	1
Trichomonas vaginalis	diacylglycerol kinase, zeta, iota, putative	0.0038	0.0074	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0251	0.0251
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0251	0.0251
Plasmodium falciparum	diacylglycerol kinase, putative	0.0038	0.0074	0.5
Trypanosoma brucei	diacylglycerol kinase, putative	0.0038	0.0074	0.5
Loa Loa (eye worm)	ceramide kinase	0.0038	0.0074	0.0074
Toxoplasma gondii	diacylglycerol kinase accessory domain (presumed) domain-containing protein	0.0038	0.0074	0.5
Schistosoma mansoni	hypothetical protein	0.0068	0.038	0.038
Trypanosoma cruzi	diacylglycerol kinase-like protein, putative	0.0038	0.0074	0.5
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0437	0.0437
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0251	0.0251
Leishmania major	diacylglycerol kinase-like protein	0.0038	0.0074	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0251	0.0251
Trichomonas vaginalis	diacylglycerol kinase, epsilon, putative	0.0038	0.0074	0.5
Echinococcus multilocularis	acylglycerol kinase, mitochondrial	0.0038	0.0074	0.0074
Onchocerca volvulus		0.0038	0.0074	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0251	0.0251
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0074	0.5
Leishmania major	diacylglycerol kinase, putative	0.0038	0.0074	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0073	0.0437	0.1899
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0183	0.1593	0.1593
Mycobacterium tuberculosis	Conserved protein	0.0985	1	1
Trypanosoma brucei	Sphingosine kinase	0.0038	0.0074	0.5
Loa Loa (eye worm)	hypothetical protein	0.0985	1	1
Trypanosoma brucei	Diacylglycerol kinase catalytic domain containing protein, putative	0.0038	0.0074	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0074	0.5
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0073	0.0437	0.0437
Echinococcus granulosus	acylglycerol kinase mitochondrial	0.0038	0.0074	0.0074
Entamoeba histolytica	hypothetical protein, conserved	0.0985	1	1
Trichomonas vaginalis	diacylglycerol kinase, putative	0.0038	0.0074	0.5
Trichomonas vaginalis	diacylglycerol kinase, zeta, iota, putative	0.0038	0.0074	0.5
Trypanosoma cruzi	Diacylglycerol kinase catalytic domain containing protein, putative	0.0038	0.0074	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0074	0.0074
Mycobacterium ulcerans	hypothetical protein	0.0985	1	1
Leishmania major	hypothetical protein, conserved	0.0038	0.0074	0.5
Brugia malayi	Ceramide kinase	0.0038	0.0074	0.0324
Trypanosoma cruzi	diacylglycerol kinase-like protein, putative	0.0038	0.0074	0.5
Leishmania major	hypothetical protein, conserved	0.0038	0.0074	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0074	0.0074
Loa Loa (eye worm)	eye-specific diacylglycerol kinase	0.0038	0.0074	0.0074
Brugia malayi	Diacylglycerol kinase protein 2	0.0038	0.0074	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0074	0.0074
Schistosoma mansoni	hypothetical protein	0.0038	0.0074	0.0074
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0099	0.0708	0.0708
Trichomonas vaginalis	sphingosine kinase, putative	0.0038	0.0074	0.5
Trypanosoma cruzi	diacylglycerol kinase, putative	0.0038	0.0074	0.5
Loa Loa (eye worm)	hypothetical protein	0.0068	0.038	0.038
Trypanosoma cruzi	Sphingosine kinase	0.0038	0.0074	0.5
Trypanosoma cruzi	diacylglycerol kinase, putative	0.0038	0.0074	0.5
Schistosoma mansoni	sphingosine kinase A B	0.0985	1	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.0073	0.0437	0.0437
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0251	0.0251
Toxoplasma gondii	diacylglycerol kinase catalytic domain-containing protein	0.0038	0.0074	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0251	0.0251
Trichomonas vaginalis	diacylglycerol kinase, putative	0.0038	0.0074	0.5
Schistosoma mansoni	proteasome subunit alpha 6 (T01 family)	0.0038	0.0074	0.0074
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0073	0.0437	0.0437
Plasmodium vivax	diacylglycerol kinase, putative	0.0038	0.0074	0.5
Brugia malayi	diacylglycerol kinase	0.0038	0.0074	0.0324
Schistosoma mansoni	diacylglycerol kinase theta	0.0038	0.0074	0.0074
Trichomonas vaginalis	sphingosine kinase, putative	0.0038	0.0074	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.038	0.1653
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0073	0.0437	0.0437
Plasmodium falciparum	diacylglycerol kinase, putative	0.0038	0.0074	0.5
Brugia malayi	hypothetical protein	0.0038	0.0074	0.0324
Echinococcus multilocularis	ceramide kinase	0.0038	0.0074	0.0074
Trichomonas vaginalis	bmru protein, putative	0.0038	0.0074	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0251	0.2302	1
Echinococcus granulosus	ceramide kinase	0.0038	0.0074	0.0074
Schistosoma mansoni	diacylglycerol kinase theta	0.0038	0.0074	0.0074
Echinococcus multilocularis	Diacylglycerol kinase zeta	0.0038	0.0074	0.0074
Echinococcus granulosus	Diacylglycerol kinase theta	0.0038	0.0074	0.0074
Trichomonas vaginalis	bmru protein, putative	0.0038	0.0074	0.5
Trypanosoma cruzi	Sphingosine kinase	0.0038	0.0074	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2142487

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1704705