TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 437.384 | Formula: C17H26Cl2N4O3S
H donors: 3 H acceptors: 4 LogP: 2.01 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O[C@H](c1cccnc1)CNCCc1ccc(cc1)NS(=O)(=O)N(C)C.Cl.Cl
InChi: 1S/C17H24N4O3S.2ClH/c1-21(2)25(23,24)20-16-7-5-14(6-8-16)9-11-19-13-17(22)15-4-3-10-18-12-15;;/h3-8,10,12,17,19-20,22H,9,11,13H2,1-2H3;2*1H/t17-;;/m0../s1
InChiKey: PFFKGUHVWDPEQW-RMRYJAPISA-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 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
Brugia malayi	Transient-receptor-potential like protein	0.0036	0.0242	0.0583
Brugia malayi	Doublecortin family protein	0.0142	0.1515	0.3654
Toxoplasma gondii	perforin-like protein PLP1	0.0079	0.0759	1
Schistosoma mansoni	hypothetical protein	0.0714	0.837	0.837
Echinococcus multilocularis	transient receptor potential ion channel A	0.0093	0.0929	0.0929
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.055	0.055
Trypanosoma brucei	prolyl endopeptidase	0.0047	0.0376	0.0826
Echinococcus granulosus	TRP transient receptor potential channel	0.0036	0.0242	0.0242
Loa Loa (eye worm)	hypothetical protein	0.0185	0.2028	0.489
Plasmodium falciparum	LCCL domain-containing protein	0.0142	0.1515	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0345	0.0831
Schistosoma mansoni	transient receptor potential channel	0.0064	0.0576	0.0576
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0345	0.0831
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0345	0.0345
Brugia malayi	hypothetical protein	0.0142	0.1515	0.3654
Echinococcus multilocularis	transient receptor potential gamma protein	0.0096	0.0967	0.0967
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1515	0.3654
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0345	0.0345
Schistosoma mansoni	transient receptor potential channel	0.0064	0.0576	0.0576
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0345	0.0345
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0345	0.0345
Trypanosoma cruzi	prolyl endopeptidase	0.0047	0.0376	0.0826
Echinococcus granulosus	transient receptor potential ion channel A	0.0093	0.0929	0.0929
Schistosoma mansoni	transient receptor potential channel	0.0096	0.0967	0.0967
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.055	0.055
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0218	0.0525
Brugia malayi	prolyl oligopeptidase family protein	0.0047	0.0376	0.0907
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.055	0.055
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0019	0.0037	0.5
Echinococcus multilocularis	TRP (transient receptor potential) channel	0.0036	0.0242	0.0242
Schistosoma mansoni	rab6-interacting	0.0142	0.1515	0.1515
Onchocerca volvulus		0.0142	0.1515	1
Echinococcus multilocularis	macrophage expressed protein	0.0714	0.837	0.837
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0345	0.0345
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0345	0.0345
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1515	0.3654
Schistosoma mansoni	polycystin 1-related	0.0142	0.1515	0.1515
Onchocerca volvulus		0.0142	0.1515	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.055	0.055
Schistosoma mansoni	lipoxygenase	0.0595	0.6934	0.6934
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0242	0.0583
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.055	0.1325
Echinococcus multilocularis	short transient receptor potential channel 6	0.0064	0.0576	0.0576
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0047	0.0376	0.0826
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.055	0.1325
Echinococcus multilocularis	RUN	0.0142	0.1515	0.1515
Echinococcus granulosus	Polycystic kidney disease protein	0.0142	0.1515	0.1515
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0345	0.0345
Echinococcus multilocularis	short transient receptor potential channel 6	0.0064	0.0576	0.0576
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0047	0.0376	0.0376
Echinococcus multilocularis	Polycystic kidney disease protein	0.0142	0.1515	0.1515
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0967	0.2331
Echinococcus granulosus	tar DNA binding protein	0.0062	0.055	0.055
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0203	0.049
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0142	0.1515	0.1515
Schistosoma mansoni	lipoxygenase	0.085	1	1
Echinococcus granulosus	short transient receptor potential channel 6	0.0064	0.0576	0.0576
Echinococcus granulosus	lipoxygenase domain containing protein	0.0142	0.1515	0.1515
Loa Loa (eye worm)	hypothetical protein	0.005	0.0405	0.0977
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0405	0.0977
Schistosoma mansoni	rab6-interacting	0.0142	0.1515	0.1515
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0142	0.1515	0.1515
Loa Loa (eye worm)	RNA binding protein	0.0062	0.055	0.1325
Echinococcus granulosus	lipoxygenase domain containing protein	0.0142	0.1515	0.1515
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.055	0.055
Echinococcus granulosus	transient receptor potential gamma protein	0.0096	0.0967	0.0967
Schistosoma mansoni	hypothetical protein	0.0034	0.0218	0.0218
Brugia malayi	hypothetical protein	0.0142	0.1515	0.3654
Loa Loa (eye worm)	hypothetical protein	0.0362	0.4148	1
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.055	0.055
Leishmania major	C-8 sterol isomerase-like protein	0.0362	0.4148	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0405	0.0977
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.055	0.1325
Brugia malayi	RNA binding protein	0.0062	0.055	0.1325
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0047	0.0376	0.0376
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.085	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0405	0.0977
Echinococcus granulosus	prolyl endopeptidase	0.0047	0.0376	0.0376
Chlamydia trachomatis	hypothetical protein	0.0079	0.0759	0.5
Loa Loa (eye worm)	doublecortin family protein	0.0142	0.1515	0.3654
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0376	0.0907
Echinococcus multilocularis	prolyl endopeptidase	0.0047	0.0376	0.0376
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0019	0.0037	0.5
Mycobacterium tuberculosis	Probable protease II PtrBa [first part] (oligopeptidase B)	0.0042	0.0317	1
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0538	0.1296
Toxoplasma gondii	MAC/Perforin domain-containing protein	0.0079	0.0759	1
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0362	0.4148	1
Schistosoma mansoni	hypothetical protein	0.0142	0.1515	0.1515
Echinococcus granulosus	short transient receptor potential channel 6	0.0064	0.0576	0.0576
Schistosoma mansoni	transient receptor potential channel 4	0.0096	0.0967	0.0967
Echinococcus granulosus	macrophage expressed protein	0.0714	0.837	0.837
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0362	0.4148	1
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0362	0.4148	1
Schistosoma mansoni	loxhd1	0.0142	0.1515	0.1515
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0218	0.0525
Plasmodium vivax	multidomain scavenger receptor, putative	0.0142	0.1515	1
Echinococcus granulosus	RUN	0.0142	0.1515	0.1515
Brugia malayi	TAR-binding protein	0.0062	0.055	0.1325

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.265 uM	Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor	ChEMBL.	15149682
IA (functional)	= 6	Intrinsic activity (IA) at human Beta-1 adrenergic receptor (at 30uM, represented by the percentage of the maximal response attained by isoproterenol)	ChEMBL.	15149682
IA (functional)	= 11	Intrinsic activity (IA) human Beta-2 adrenergic receptor (at 30uM, represent by the percentage of the maximal response attained by isoproterenol)	ChEMBL.	15149682
IA (functional)	= 84	Intrinsic activity (IA) at human Beta-3 adrenergic receptor (represented by the percentage of the maximal response attained by isoproterenol)	ChEMBL.	15149682

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: CHEMBL545742

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 1041964