TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 498.595 | Formula: C25H30N4O5S
H donors: 4 H acceptors: 5 LogP: 2.53 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: CCCOC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CCNC[C@@H](c1cccnc1)O
InChi: 1S/C25H30N4O5S/c1-2-16-34-25(31)28-21-9-11-23(12-10-21)35(32,33)29-22-7-5-19(6-8-22)13-15-27-18-24(30)20-4-3-14-26-17-20/h3-12,14,17,24,27,29-30H,2,13,15-16,18H2,1H3,(H,28,31)/t24-/m0/s1
InChiKey: XZAOLFDZAYYPQV-DEOSSOPVSA-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	adrenoceptor beta 3	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor beta 2, surface	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
Trichomonas vaginalis	conserved hypothetical protein	0.0947	1	0.5
Echinococcus multilocularis	SWI:SNF matrix associated	0.0947	1	1
Leishmania major	hypothetical protein, conserved	0.0337	0.3431	0.5
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0337	0.3431	0.3431
Echinococcus multilocularis	ring and YY1 binding protein	0.0337	0.3431	0.3431
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0947	1	1
Trypanosoma brucei	hypothetical protein, conserved	0.0337	0.3431	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0337	0.3431	0.5
Schistosoma mansoni	zinc finger protein	0.0337	0.3431	0.3431
Echinococcus granulosus	ring and YY1 binding protein	0.0337	0.3431	0.3431
Echinococcus multilocularis	SWI:SNF matrix associated	0.0947	1	1
Echinococcus granulosus	tumor protein p63	0.0678	0.7099	0.7099
Schistosoma mansoni	hypothetical protein	0.0039	0.0227	0.0227
Echinococcus granulosus	zinc finger protein Ran binding	0.0337	0.3431	0.3431
Brugia malayi	MH2 domain containing protein	0.0137	0.1282	0.1282
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0947	1	1
Loa Loa (eye worm)	brahma associated protein	0.0947	1	1
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0947	1	1
Brugia malayi	brahma associated protein 60 kDa	0.0947	1	1
Schistosoma mansoni	cellular tumor antigen P53	0.0099	0.0872	0.0872
Brugia malayi	SWIB/MDM2 domain containing protein	0.0947	1	1
Schistosoma mansoni	fusion	0.0337	0.3431	0.3431
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0422	0.0422
Trypanosoma cruzi	hypothetical protein, conserved	0.0337	0.3431	0.5
Loa Loa (eye worm)	hypothetical protein	0.0337	0.3431	0.3431
Onchocerca volvulus		0.0337	0.3431	0.2804
Leishmania major	hypothetical protein, conserved	0.0337	0.3431	0.5
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0947	1	1
Echinococcus multilocularis	microtubule associated protein 2	0.0793	0.8344	0.8344
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0337	0.3431	0.3431
Loa Loa (eye worm)	transcription factor SMAD2	0.0137	0.1282	0.1282
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0337	0.3431	0.5
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0145	0.1363	0.1363
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0872	0.0872
Echinococcus multilocularis	SWI:SNF matrix associated	0.0947	1	1
Schistosoma mansoni	hypothetical protein	0.0947	1	1
Onchocerca volvulus		0.0337	0.3431	0.2804
Loa Loa (eye worm)	hypothetical protein	0.0337	0.3431	0.3431
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.0422	0.0422
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0337	0.3431	0.3431
Trypanosoma cruzi	hypothetical protein, conserved	0.0337	0.3431	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0947	1	0.5
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0337	0.3431	0.5
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0337	0.3431	0.3431
Leishmania major	hypothetical protein, conserved	0.0337	0.3431	0.5
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0947	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.0422	0.0422
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0337	0.3431	0.5
Loa Loa (eye worm)	hypothetical protein	0.0337	0.3431	0.3431
Chlamydia trachomatis	SWIB complex protein	0.0947	1	0.5
Schistosoma mansoni	hypothetical protein	0.0947	1	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0337	0.3431	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0227	0.0227
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0337	0.3431	0.3431
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0947	1	1
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0337	0.3431	0.3431
Chlamydia trachomatis	DNA topoisomerase I	0.0947	1	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0337	0.3431	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0337	0.3431	0.3431
Echinococcus granulosus	Zinc finger RanBP2 type	0.0337	0.3431	0.3431
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0947	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0137	0.1282	0.1282
Schistosoma mansoni	thyroid hormone receptor	0.0156	0.1488	0.1488
Trypanosoma cruzi	WLM domain containing protein, putative	0.0337	0.3431	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.0227	0.0227
Echinococcus multilocularis	zinc finger protein Ran binding	0.0337	0.3431	0.3431
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0337	0.3431	0.2804
Onchocerca volvulus		0.0947	1	1
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0947	1	0.5
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0145	0.1363	0.1363
Schistosoma mansoni	brg-1 associated factor	0.0947	1	1
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0337	0.3431	0.5
Echinococcus granulosus	SWI:SNF matrix associated	0.0947	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0156	0.1488	0.1488
Loa Loa (eye worm)	hypothetical protein	0.0337	0.3431	0.3431
Schistosoma mansoni	hypothetical protein	0.0145	0.1363	0.1363
Schistosoma mansoni	TRABID protein (C64 family)	0.0337	0.3431	0.3431
Onchocerca volvulus		0.0337	0.3431	0.2804
Schistosoma mansoni	microtubule-associated protein tau	0.0793	0.8344	0.8344
Echinococcus granulosus	microtubule associated protein 2	0.0793	0.8344	0.8344
Schistosoma mansoni	hypothetical protein	0.0337	0.3431	0.3431
Leishmania major	hypothetical protein, conserved	0.0337	0.3431	0.5
Trypanosoma cruzi	WLM domain containing protein, putative	0.0337	0.3431	0.5
Leishmania major	hypothetical protein, conserved	0.0337	0.3431	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0337	0.3431	0.5
Schistosoma mansoni	hypothetical protein	0.0947	1	1
Brugia malayi	YY1-associated factor 2	0.0337	0.3431	0.3431
Schistosoma mansoni	RNA binding protein	0.0337	0.3431	0.3431
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.0422	0.0422
Echinococcus multilocularis	tumor protein p63	0.0678	0.7099	0.7099
Trypanosoma brucei	hypothetical protein, conserved	0.0337	0.3431	0.5
Loa Loa (eye worm)	hypothetical protein	0.0337	0.3431	0.3431
Schistosoma mansoni	thyroid hormone receptor	0.0156	0.1488	0.1488
Onchocerca volvulus		0.0337	0.3431	0.2804

Activities

Activity type	Activity value	Assay description	Source	Reference
Activation (functional)	= 65 %	Agonism of human beta-3 adrenergic receptor	ChEMBL.	9873681
Activation (functional)	= 65 %	Agonism of human beta-3 adrenergic receptor	ChEMBL.	9873681
EC50 (functional)	= 150 nM	Agonism against Beta-3 adrenergic receptor	ChEMBL.	9873681
EC50 (functional)	= 150 nM	Agonism against Beta-3 adrenergic receptor	ChEMBL.	9873681
IC50 (binding)	= 10000 nM	Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol	ChEMBL.	9873681
IC50 (binding)	= 10000 nM	Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol	ChEMBL.	9873681
IC50 (binding)	= 60000 nM	Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol	ChEMBL.	9873681
IC50 (binding)	= 60000 nM	Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol	ChEMBL.	9873681

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: CHEMBL104222

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 174536