TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 504.822 | Formula: C20H23BrClNO5S
H donors: 0 H acceptors: 2 LogP: 4.12 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(c(cc1OC)Br)S(=O)(=O)Cc1ccc(c(c1)O[C@H]1CCN(C1)C)Cl
InChi: 1S/C20H23BrClNO5S/c1-23-7-6-14(11-23)28-17-8-13(4-5-16(17)22)12-29(24,25)20-10-19(27-3)18(26-2)9-15(20)21/h4-5,8-10,14H,6-7,11-12H2,1-3H3/t14-/m0/s1
InChiKey: SDTZEZIBBCCXPG-AWEZNQCLSA-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	urotensin 2 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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	TK/FER protein kinase	0.2106	0.0823	0.0823
Loa Loa (eye worm)	TK/ABL protein kinase	0.2106	0.0823	0.0823
Echinococcus multilocularis	serine threonine protein kinase	0.3843	0.2515	0.3967
Trichomonas vaginalis	AGC family protein kinase	1.1532	1	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.7372	0.595	0.9387
Echinococcus multilocularis	c src tyrosine kinase	0.2106	0.0823	0.1298
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.2106	0.0823	0.1298
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.1577	0.0308	0.0308
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.2106	0.0823	0.1298
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.3843	0.2515	0.3967
Entamoeba histolytica	protein kinase, putative	0.3843	0.2515	0.2515
Entamoeba histolytica	PH domain containing protein kinase, putative	0.7771	0.6339	0.6339
Loa Loa (eye worm)	AGC/NDR protein kinase	0.3843	0.2515	0.2515
Echinococcus multilocularis	tyrosine protein kinase Blk	0.2106	0.0823	0.1298
Entamoeba histolytica	protein kinase 2, putative	0.7455	0.6031	0.6031
Brugia malayi	protein kinase C II.	0.3843	0.2515	0.2515
Trichomonas vaginalis	AGC family protein kinase	1.1532	1	1
Echinococcus multilocularis	nervana 2	0.7372	0.595	0.9387
Echinococcus granulosus	Protein kinase C brain isozyme	0.3843	0.2515	0.3967
Onchocerca volvulus		0.2106	0.0823	1
Loa Loa (eye worm)	TK/FER protein kinase	0.2106	0.0823	0.0823
Echinococcus granulosus	serine threonine protein kinase nrc	0.7455	0.6031	0.9514
Echinococcus granulosus	tyrosine protein kinase Src42A	0.2106	0.0823	0.1298
Schistosoma mansoni	serine/threonine-protein kinase	0.7771	0.6339	1
Onchocerca volvulus		0.2106	0.0823	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.3843	0.2515	0.3967
Trypanosoma brucei	rac serine-threonine kinase, putative	1.1532	1	0.5
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.3843	0.2515	0.3967
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.3843	0.2515	0.2515
Loa Loa (eye worm)	hypothetical protein	0.1577	0.0308	0.0308
Echinococcus granulosus	tyrosine protein kinase Fyn	0.2106	0.0823	0.1298
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.2106	0.0823	0.1298
Echinococcus granulosus	protein kinase C gamma type	0.3843	0.2515	0.3967
Brugia malayi	Protein kinase domain containing protein	0.3843	0.2515	0.2515
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.7455	0.6031	0.9514
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.1343	0.0081	0.0081
Trichomonas vaginalis	AGC family protein kinase	1.1532	1	1
Trypanosoma cruzi	Protein kinase B	0.7771	0.6339	1
Onchocerca volvulus		0.2106	0.0823	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.7771	0.6339	0.6339
Trichomonas vaginalis	AGC family protein kinase	1.1532	1	1
Echinococcus granulosus	protein kinase c iota type	0.3843	0.2515	0.3967
Echinococcus granulosus	tyrosine protein kinase Srms	0.2106	0.0823	0.1298
Loa Loa (eye worm)	hypothetical protein	0.3843	0.2515	0.2515
Echinococcus granulosus	tyrosine protein kinase Fyn	0.2106	0.0823	0.1298
Schistosoma mansoni	serine/threonine-protein kinase	0.7771	0.6339	1
Echinococcus multilocularis	protein kinase c iota type	0.3843	0.2515	0.3967
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.2106	0.0823	0.1298
Echinococcus granulosus	NDR protein kinase	0.3843	0.2515	0.3967
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.3843	0.2515	0.2515
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.2106	0.0823	0.1298
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.2106	0.0823	0.1298
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.2106	0.0823	0.1298
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.2106	0.0823	0.1298
Echinococcus granulosus	tyrosine protein kinase Fyn	0.2106	0.0823	0.1298
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.7455	0.6031	0.5
Echinococcus granulosus	serine/threonine protein kinase	0.7771	0.6339	1
Loa Loa (eye worm)	TK/FER protein kinase	0.2106	0.0823	0.0823
Echinococcus granulosus	tyrosine protein kinase ABL1	0.2106	0.0823	0.1298
Schistosoma mansoni	serine/threonine protein kinase	0.3843	0.2515	0.3967
Onchocerca volvulus		0.2106	0.0823	1
Echinococcus multilocularis	tyrosine protein kinase Srms	0.2106	0.0823	0.1298
Schistosoma mansoni	serine/threonine protein kinase	0.3843	0.2515	0.3967
Loa Loa (eye worm)	TK/FER protein kinase	0.2106	0.0823	0.0823
Trichomonas vaginalis	AGC family protein kinase	1.1532	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.3843	0.2515	0.3967
Brugia malayi	Variant SH3 domain containing protein	0.1577	0.0308	0.0308
Toxoplasma gondii	AGC kinase	1.1215	0.9692	0.5
Schistosoma mansoni	vav2	0.1577	0.0308	0.0486
Trichomonas vaginalis	AGC family protein kinase	1.1532	1	1
Brugia malayi	protein-tyrosine kinase	0.2106	0.0823	0.0823
Loa Loa (eye worm)	TK/FER protein kinase	0.2106	0.0823	0.0823
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.3843	0.2515	0.2515
Entamoeba histolytica	protein kinase, putative	1.1532	1	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.2106	0.0823	0.1298
Echinococcus granulosus	nervana 2	0.7372	0.595	0.9387
Loa Loa (eye worm)	hypothetical protein	0.2106	0.0823	0.0823
Schistosoma mansoni	tyrosine kinase	0.2106	0.0823	0.1298
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.7771	0.6339	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.3843	0.2515	0.2515
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.2106	0.0823	0.1298
Loa Loa (eye worm)	TK/FER protein kinase	0.2106	0.0823	0.0823
Echinococcus granulosus	serine:threonine protein kinase N2	0.3843	0.2515	0.3967
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.3843	0.2515	0.3967
Brugia malayi	p70 ribosomal S6 kinase beta	1.1215	0.9692	0.9692
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.2106	0.0823	0.1298
Schistosoma mansoni	atypical protein kinase C	0.3843	0.2515	0.3967
Brugia malayi	SH2 domain containing protein	0.2106	0.0823	0.0823
Echinococcus granulosus	tyrosine kinase	0.2106	0.0823	0.1298
Echinococcus multilocularis	serine:threonine protein kinase N2	0.3843	0.2515	0.3967
Echinococcus granulosus	Glutaredoxin protein 5	0.7372	0.595	0.9387
Giardia lamblia	Kinase, AGC PKA	0.7455	0.6031	0.5
Brugia malayi	Hr1 repeat family protein	0.3843	0.2515	0.2515
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	1.1215	0.9692	0.9692
Trichomonas vaginalis	AGC family protein kinase	1.1532	1	1
Trichomonas vaginalis	AGC family protein kinase	0.416	0.2823	0.0514
Brugia malayi	Protein kinase domain containing protein	0.2106	0.0823	0.0823
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.2106	0.0823	0.1298
Schistosoma mansoni	tyrosine kinase	0.2106	0.0823	0.1298
Onchocerca volvulus		0.2106	0.0823	1
Schistosoma mansoni	tyrosine kinase	0.2106	0.0823	0.1298
Brugia malayi	Protein kinase domain containing protein	0.2106	0.0823	0.0823
Echinococcus multilocularis	tyrosine protein kinase shark	0.2106	0.0823	0.1298
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.7372	0.595	0.9387
Echinococcus granulosus	tyrosine kinase	0.2106	0.0823	0.1298
Echinococcus granulosus	tyrosine protein kinase Src64B	0.2106	0.0823	0.1298
Echinococcus multilocularis	serine:threonine protein kinase 38	0.3843	0.2515	0.3967
Loa Loa (eye worm)	TK/FER protein kinase	0.2106	0.0823	0.0823
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.2106	0.0823	0.1298
Onchocerca volvulus		0.2106	0.0823	1
Schistosoma mansoni	tyrosine kinase	0.2106	0.0823	0.1298
Schistosoma mansoni	serine/threonine kinase	0.3843	0.2515	0.3967
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.2106	0.0823	0.1298
Echinococcus multilocularis	Glutaredoxin protein 5	0.7372	0.595	0.9387
Brugia malayi	SH2 domain containing protein	0.2106	0.0823	0.0823
Echinococcus granulosus	tyrosine protein kinase shark	0.2106	0.0823	0.1298
Loa Loa (eye worm)	TK/FER protein kinase	0.2106	0.0823	0.0823
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.3843	0.2515	0.3967
Entamoeba histolytica	protein kinase, putative	1.1532	1	1
Brugia malayi	Protein kinase domain containing protein	0.2106	0.0823	0.0823
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.7455	0.6031	0.9514
Loa Loa (eye worm)	AGC/AKT protein kinase	1.1532	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.2106	0.0823	0.0823
Loa Loa (eye worm)	SRC-1	0.2106	0.0823	0.0823
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.3843	0.2515	0.3967
Schistosoma mansoni	serine/threonine protein kinase	0.3843	0.2515	0.3967
Brugia malayi	Protein kinase domain containing protein	0.2106	0.0823	0.0823
Loa Loa (eye worm)	TK protein kinase	0.2106	0.0823	0.0823
Trichomonas vaginalis	AGC family protein kinase	0.3843	0.2515	0.0107
Schistosoma mansoni	tyrosine kinase	0.2106	0.0823	0.1298
Echinococcus multilocularis	rac serine:threonine kinase	0.7771	0.6339	1
Echinococcus granulosus	c src tyrosine kinase	0.2106	0.0823	0.1298
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.2106	0.0823	0.1298
Loa Loa (eye worm)	TK/FER protein kinase	0.2106	0.0823	0.0823
Echinococcus multilocularis	tyrosine protein kinase Abl	0.2106	0.0823	0.1298
Echinococcus multilocularis	nervana 2	0.7372	0.595	0.9387
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.3843	0.2515	0.2515
Brugia malayi	Tyrosine-protein kinase abl-1	0.2106	0.0823	0.0823
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.2106	0.0823	0.1298
Trichomonas vaginalis	AGC family protein kinase	0.3843	0.2515	0.0107
Echinococcus granulosus	tyrosine protein kinase Blk	0.2106	0.0823	0.1298
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.3843	0.2515	0.3967
Brugia malayi	Protein kinase domain containing protein	0.2106	0.0823	0.0823
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.2106	0.0823	0.0823
Echinococcus granulosus	tyrosine protein kinase Lyn	0.2189	0.0904	0.1426
Brugia malayi	SRC-1	0.2106	0.0823	0.0823
Schistosoma mansoni	serine/threonine protein kinase	0.3843	0.2515	0.3967
Echinococcus multilocularis	protein kinase c epsilon type	0.3843	0.2515	0.3967
Schistosoma mansoni	serine/threonine protein kinase	0.3843	0.2515	0.3967
Entamoeba histolytica	protein kinase, putative	1.1215	0.9692	0.9692
Echinococcus granulosus	protein kinase c epsilon type	0.3843	0.2515	0.3967
Schistosoma mansoni	serine/threonine protein kinase	0.3843	0.2515	0.3967
Echinococcus multilocularis	tyrosine kinase	0.2106	0.0823	0.1298
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.2106	0.0823	0.1298
Trichomonas vaginalis	AGC family protein kinase	0.3843	0.2515	0.0107
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.7455	0.6031	0.5
Brugia malayi	Protein kinase domain containing protein	0.3843	0.2515	0.2515
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.2106	0.0823	0.1298
Echinococcus multilocularis	serine:threonine protein kinase N2	0.3843	0.2515	0.3967
Entamoeba histolytica	protein kinase, putative	0.1343	0.0081	0.0081
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.2106	0.0823	0.1298
Schistosoma mansoni	tyrosine kinase	0.2106	0.0823	0.1298
Echinococcus granulosus	nervana 2	0.7372	0.595	0.9387
Brugia malayi	hypothetical protein	0.2106	0.0823	0.0823

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 742 nM	Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay	ChEMBL.	23453841
IC50 (binding)	= 1280 nM	Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay	ChEMBL.	23453841

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: CHEMBL2348503

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 1754947