TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 371.496 | Formula: C20H25N3O2S
H donors: 3 H acceptors: 2 LogP: 3.01 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OC(COc1ccc(cc1)c1[nH]cc(n1)c1cccs1)CNC(C)(C)C
InChi: 1S/C20H25N3O2S/c1-20(2,3)22-11-15(24)13-25-16-8-6-14(7-9-16)19-21-12-17(23-19)18-5-4-10-26-18/h4-10,12,15,22,24H,11,13H2,1-3H3,(H,21,23)
InChiKey: NNIJRQRELAVKTJ-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
Cavia porcellus	Beta-2 adrenergic receptor	Starlite/ChEMBL	References
Cavia porcellus	Beta-1 adrenergic receptor	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Beta-2 adrenergic receptor	418 aa	385 aa	33.5 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Beta-2 adrenergic receptor	418 aa	366 aa	33.1 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Beta-2 adrenergic receptor	418 aa	366 aa	31.7 %
Onchocerca volvulus	Phospholipase d-related homolog	Beta-2 adrenergic receptor	418 aa	385 aa	22.9 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Beta-2 adrenergic receptor	418 aa	341 aa	25.2 %
Echinococcus granulosus	orexin receptor type 2	Beta-2 adrenergic receptor	418 aa	370 aa	24.1 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Beta-2 adrenergic receptor	418 aa	346 aa	33.5 %
Onchocerca volvulus		Beta-2 adrenergic receptor	418 aa	352 aa	28.1 %
Echinococcus multilocularis	orexin receptor type 2	Beta-2 adrenergic receptor	418 aa	370 aa	24.3 %
Onchocerca volvulus		Beta-2 adrenergic receptor	418 aa	348 aa	19.8 %
Onchocerca volvulus		Beta-2 adrenergic receptor	418 aa	338 aa	19.5 %
Loa Loa (eye worm)	hypothetical protein	Beta-2 adrenergic receptor	418 aa	360 aa	23.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	cathepsin L-like protease	0.0314	0.5141	1
Loa Loa (eye worm)	cysteine protease	0.0314	0.5141	0.5141
Loa Loa (eye worm)	fibroinase	0.0314	0.5141	0.5141
Plasmodium vivax	unspecified product	0.0169	0.1657	0.3224
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0169	0.1657	0.1657
Echinococcus granulosus	cathepsin L cysteine protease	0.0169	0.1657	0.0473
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0169	0.1657	0.1657
Brugia malayi	Cathepsin L-like precursor	0.0215	0.2766	0.2766
Loa Loa (eye worm)	hypothetical protein	0.0215	0.2766	0.2766
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0314	0.5141	1
Entamoeba histolytica	cysteine proteinase, putative	0.0215	0.2766	0.3182
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0314	0.5141	0.4451
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0314	0.5141	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0314	0.5141	1
Leishmania major	cysteine peptidase A (CPA)	0.0314	0.5141	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0314	0.5141	0.4818
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0314	0.5141	1
Giardia lamblia	Cathepsin B precursor	0.0208	0.2597	0.5
Echinococcus multilocularis	cathepsin b	0.0517	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0215	0.2766	0.3182
Brugia malayi	cathepsin L-like precursor	0.0215	0.2766	0.2766
Echinococcus granulosus	cathepsin L	0.0169	0.1657	0.0473
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0215	0.2766	0.2766
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0169	0.1657	0.1657
Onchocerca volvulus		0.0215	0.2766	0.3906
Onchocerca volvulus		0.0314	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0314	0.5141	1
Echinococcus multilocularis	cysteine protease	0.0314	0.5141	0.4818
Entamoeba histolytica	cysteine protease, putative	0.0314	0.5141	1
Plasmodium vivax	vivapain-1	0.0169	0.1657	0.3224
Loa Loa (eye worm)	serotonin transporter b	0.0151	0.1243	0.1243
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0215	0.2766	0.2766
Brugia malayi	Cathepsin L-like precursor	0.0215	0.2766	0.2766
Entamoeba histolytica	cysteine proteinase, putative	0.0314	0.5141	1
Echinococcus multilocularis	glutamate receptor NMDA	0.0166	0.1597	0.1038
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0314	0.5141	1
Loa Loa (eye worm)	hypothetical protein	0.0215	0.2766	0.2766
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0314	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0314	0.5141	1
Loa Loa (eye worm)	ctsf protein	0.0314	0.5141	0.5141
Trypanosoma cruzi	cysteine proteinase, putative	0.0169	0.1657	0.1657
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0314	0.5141	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0517	1	1
Brugia malayi	Cathepsin L-like precursor	0.0314	0.5141	0.5141
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0151	0.1243	0.1243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0314	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0314	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0314	0.5141	1
Brugia malayi	Cathepsin L-like precursor	0.0314	0.5141	0.5141
Echinococcus multilocularis	nmda type glutamate receptor	0.0291	0.4596	0.4237
Loa Loa (eye worm)	hypothetical protein	0.0151	0.1243	0.1243
Echinococcus granulosus	cathepsin l1	0.0314	0.5141	0.4451
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0151	0.1243	0.1243
Schistosoma mansoni	cathepsin F (C01 family)	0.0314	0.5141	0.5141
Echinococcus granulosus	nmda type glutamate receptor	0.0184	0.2029	0.0897
Echinococcus multilocularis	cathepsin b	0.0517	1	1
Leishmania major	cathepsin L-like protease	0.0314	0.5141	1
Brugia malayi	Papain family cysteine protease containing protein	0.0314	0.5141	0.5141
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0151	0.1243	0.1243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0314	0.5141	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0314	0.5141	1
Echinococcus granulosus	nmda type glutamate receptor	0.0291	0.4596	0.3829
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0314	0.5141	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0314	0.5141	0.4818
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0208	0.2597	0.2697
Trypanosoma cruzi	cysteine peptidase, putative	0.0169	0.1657	0.1657
Loa Loa (eye worm)	cathepsin B	0.0208	0.2597	0.2597
Echinococcus multilocularis	nmda type glutamate receptor	0.0184	0.2029	0.1498
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0314	0.5141	0.4451
Brugia malayi	Cathepsin L-like precursor	0.0314	0.5141	0.5141
Brugia malayi	Cathepsin L-like precursor	0.0314	0.5141	0.5141
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0314	0.5141	0.5141
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0208	0.2597	0.2597
Onchocerca volvulus		0.0314	0.5141	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0314	0.5141	0.5141
Loa Loa (eye worm)	hypothetical protein	0.0215	0.2766	0.2766
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0314	0.5141	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0314	0.5141	0.4818
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0208	0.2597	0.2697
Echinococcus multilocularis	serotonin transporter	0.0151	0.1243	0.0661
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0314	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0314	0.5141	1
Echinococcus granulosus	cathepsin b	0.0517	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0314	0.5141	1
Brugia malayi	Papain family cysteine protease containing protein	0.0169	0.1657	0.1657
Onchocerca volvulus	Cathepsin F homolog	0.0314	0.5141	1
Entamoeba histolytica	cysteine proteinase, putative	0.0314	0.5141	1
Giardia lamblia	Cathepsin B precursor	0.0208	0.2597	0.5
Loa Loa (eye worm)	hypothetical protein	0.0151	0.1243	0.1243
Treponema pallidum	sodium- and chloride- dependent transporter	0.0151	0.1243	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0517	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0314	0.5141	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0314	0.5141	1
Onchocerca volvulus		0.0314	0.5141	1
Loa Loa (eye worm)	hypothetical protein	0.0517	1	1
Echinococcus granulosus	cathepsin b	0.0517	1	1
Onchocerca volvulus		0.0314	0.5141	1
Onchocerca volvulus		0.0314	0.5141	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0314	0.5141	1
Leishmania major	cathepsin L-like protease	0.0314	0.5141	1
Onchocerca volvulus		0.0314	0.5141	1
Leishmania major	cathepsin L-like protease	0.0314	0.5141	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0314	0.5141	0.5141
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0314	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0314	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0314	0.5141	1
Leishmania major	cathepsin L-like protease	0.0314	0.5141	1
Leishmania major	cathepsin L-like protease	0.0314	0.5141	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.0151	0.1243	0.1243
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0314	0.5141	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0314	0.5141	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0314	0.5141	0.5141
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0169	0.1657	0.1657
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0208	0.2597	0.2597
Echinococcus multilocularis	cysteine protease	0.0314	0.5141	0.4818
Toxoplasma gondii	cathepsin CPL	0.0314	0.5141	1
Loa Loa (eye worm)	hypothetical protein	0.0314	0.5141	0.5141
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0215	0.2766	0.3182
Plasmodium vivax	vivapain-2	0.0314	0.5141	1
Brugia malayi	Cathepsin L-like precursor	0.0314	0.5141	0.5141
Brugia malayi	Papain family cysteine protease containing protein	0.0169	0.1657	0.1657
Echinococcus granulosus	cysteine protease	0.0169	0.1657	0.0473
Plasmodium vivax	vivapain-2	0.0314	0.5141	1
Giardia lamblia	Cathepsin B precursor	0.0208	0.2597	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0314	0.5141	0.5141
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0314	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0314	0.5141	1
Plasmodium vivax	vivapain-3	0.0169	0.1657	0.3224
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0314	0.5141	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0314	0.5141	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0169	0.1657	0.1657
Trypanosoma cruzi	cysteine protease, putative	0.0169	0.1657	0.1657
Trypanosoma cruzi	cruzipain precursor, putative	0.0314	0.5141	0.5141
Onchocerca volvulus	Cathepsin L homolog	0.0314	0.5141	1
Echinococcus granulosus	glutamate receptor NMDA	0.0166	0.1597	0.0404
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0314	0.5141	1
Onchocerca volvulus	Cathepsin L homolog	0.0314	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0314	0.5141	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0517	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0517	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0314	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0314	0.5141	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0517	1	1
Leishmania major	cathepsin L-like protease	0.0314	0.5141	1
Leishmania major	cathepsin L-like protease	0.0314	0.5141	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0314	0.5141	0.5141
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0314	0.5141	0.4818
Loa Loa (eye worm)	hypothetical protein	0.0151	0.1243	0.1243
Echinococcus multilocularis	cathepsin L	0.0169	0.1657	0.1102
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0314	0.5141	1
Schistosoma mansoni	glutamate receptor NMDA	0.0253	0.3666	0.3666
Brugia malayi	Cathepsin L-like precursor	0.0314	0.5141	0.5141
Echinococcus granulosus	cathepsin l1	0.0215	0.2766	0.1739
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0314	0.5141	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0215	0.2766	0.2766
Onchocerca volvulus		0.0314	0.5141	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0314	0.5141	1
Loa Loa (eye worm)	norepinephrine transporter	0.0151	0.1243	0.1243
Schistosoma mansoni	cathepsin F (C01 family)	0.0314	0.5141	0.5141
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0314	0.5141	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (binding)	= 7.48	In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha	ChEMBL.	6134834
Kd (binding)	= 8.8	In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations	ChEMBL.	6134834
pA2 (binding)	= 7.48	In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha	ChEMBL.	6134834
pA2 (binding)	= 8.8	In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations	ChEMBL.	6134834
Ratio (binding)	= 21	The cardioselectivity ratio was obtained by taking the antilog of (pA2(beta1)-pA2(beta2))	ChEMBL.	6134834

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: CHEMBL366769

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 308345