TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 535.656 | Formula: C23H25N3O6S3
H donors: 4 H acceptors: 5 LogP: 2.8 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: O[C@H](c1cccc(c1)NS(=O)(=O)c1cccs1)CNCCc1c[nH]c2c1cccc2OS(=O)(=O)C
InChi: 1S/C23H25N3O6S3/c1-34(28,29)32-21-8-3-7-19-17(14-25-23(19)21)10-11-24-15-20(27)16-5-2-6-18(13-16)26-35(30,31)22-9-4-12-33-22/h2-9,12-14,20,24-27H,10-11,15H2,1H3/t20-/m0/s1
InChiKey: TVOPQHIKUYPQLB-FQEVSTJZSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	adrenoceptor beta 1	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor beta 2, surface	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor beta 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Echinococcus multilocularis	carboxylesterase 5A	0.0931	0.2462	0.2462
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0157	0.0188	0.0188
Loa Loa (eye worm)	carboxylesterase	0.0157	0.0188	0.0188
Echinococcus multilocularis	acetylcholinesterase	0.0931	0.2462	0.2462
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0157	0.0188	0.0188
Schistosoma mansoni	tyrosine kinase	0.3099	0.8834	0.8834
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0157	0.0188	0.0188
Loa Loa (eye worm)	carboxylesterase	0.0931	0.2462	0.2462
Echinococcus granulosus	carboxylesterase 5A	0.0931	0.2462	0.2462
Echinococcus multilocularis	hormone sensitive lipase	0.3496	1	1
Brugia malayi	Carboxylesterase family protein	0.0157	0.0188	0.0765
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0188	0.0188
Loa Loa (eye worm)	acetylcholinesterase 1	0.0931	0.2462	0.2462
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.3496	1	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0157	0.0188	0.0188
Onchocerca volvulus		0.0157	0.0188	1
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0188	0.0188
Brugia malayi	hypothetical protein	0.0157	0.0188	0.0765
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0188	0.0188
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0157	0.0188	0.0188
Echinococcus granulosus	neuroligin	0.0157	0.0188	0.0188
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0188	0.0188
Loa Loa (eye worm)	hypothetical protein	0.0931	0.2462	0.2462
Loa Loa (eye worm)	hypothetical protein	0.0931	0.2462	0.2462
Trichomonas vaginalis	spcc417.12 protein, putative	0.0157	0.0188	0.5
Onchocerca volvulus		0.0157	0.0188	1
Brugia malayi	Carboxylesterase family protein	0.0931	0.2462	1
Brugia malayi	Carboxylesterase family protein	0.0157	0.0188	0.0765
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0188	0.0188
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0157	0.0188	0.0188
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0157	0.0188	0.5
Brugia malayi	Carboxylesterase family protein	0.0157	0.0188	0.0765
Onchocerca volvulus		0.0157	0.0188	1
Schistosoma mansoni	tyrosine kinase	0.3172	0.9048	0.9048
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0931	0.2462	0.2462
Echinococcus granulosus	BC026374 protein S09 family	0.0157	0.0188	0.0188
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0157	0.0188	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0157	0.0188	0.5
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0093	0	0.5
Onchocerca volvulus		0.0157	0.0188	1
Echinococcus granulosus	acetylcholinesterase	0.0931	0.2462	0.2462
Schistosoma mansoni	acetylcholinesterase	0.0157	0.0188	0.0188
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0157	0.0188	0.0188
Echinococcus granulosus	acetylcholinesterase	0.0931	0.2462	0.2462
Echinococcus multilocularis	neuroligin	0.0157	0.0188	0.0188
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0157	0.0188	0.5
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.3496	1	1
Loa Loa (eye worm)	carboxylesterase	0.0157	0.0188	0.0188
Echinococcus granulosus	para nitrobenzyl esterase	0.0157	0.0188	0.0188
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0188	0.0188
Echinococcus multilocularis	tyrosine protein kinase shark	0.3172	0.9048	0.9048
Echinococcus multilocularis	para nitrobenzyl esterase	0.0157	0.0188	0.0188
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0157	0.0188	0.0188
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.3496	1	1
Brugia malayi	Carboxylesterase family protein	0.0157	0.0188	0.0765
Echinococcus granulosus	tyrosine protein kinase shark	0.3172	0.9048	0.9048
Onchocerca volvulus		0.0157	0.0188	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0157	0.0188	0.5
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0188	0.0188
Loa Loa (eye worm)	hypothetical protein	0.3496	1	1
Schistosoma mansoni	gliotactin	0.0157	0.0188	0.0188
Echinococcus multilocularis	acetylcholinesterase	0.0931	0.2462	0.2462
Brugia malayi	Carboxylesterase family protein	0.0931	0.2462	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 12 %	Agonistic activity at human Beta-1 adrenergic receptor at 1000 nM concentration	ChEMBL.	15546708
Activity (functional)	= 12 %	Agonistic activity at human Beta-1 adrenergic receptor at 1000 nM concentration	ChEMBL.	15546708
Activity (functional)	= 23 %	Agonistic activity at human Beta-2 adrenergic receptor at 1000 nM concentration	ChEMBL.	15546708
Activity (functional)	= 23 %	Agonistic activity at human Beta-2 adrenergic receptor at 1000 nM concentration	ChEMBL.	15546708
EC50 (functional)	= 1.7 nM	Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor	ChEMBL.	15546708
EC50 (functional)	= 1.7 nM	Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor	ChEMBL.	15546708
IA (functional)	= 89 %	Intrinsic activity expressed as percentage of maximal stimulation with isoproterenol of Beta-3 adrenergic receptor	ChEMBL.	15546708
IA (functional)	= 89 %	Intrinsic activity expressed as percentage of maximal stimulation with isoproterenol of Beta-3 adrenergic receptor	ChEMBL.	15546708
Ki (binding)	= 33 nM	Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-3 adrenergic receptor	ChEMBL.	15546708
Ki (binding)	= 33 nM	Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-3 adrenergic receptor	ChEMBL.	15546708
Ki (binding)	= 223 nM	Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-2 adrenergic receptor	ChEMBL.	15546708
Ki (binding)	= 223 nM	Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-2 adrenergic receptor	ChEMBL.	15546708
Ki (binding)	= 230 nM	Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-1 adrenergic receptor	ChEMBL.	15546708
Ki (binding)	= 230 nM	Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-1 adrenergic receptor	ChEMBL.	15546708

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: CHEMBL188622

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 329149