TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 687.805 | Formula: C36H41N5O7S
H donors: 1 H acceptors: 5 LogP: 4.42 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(ccc1OC)[C@H](N1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)[C@@H](c1ccccc1)C)CCCNS(=O)(=O)c1cnoc1C
InChi: 1S/C36H41N5O7S/c1-24(26-10-6-5-7-11-26)39-18-20-40(21-19-39)30-13-8-12-28-34(30)36(43)41(35(28)42)29(27-15-16-31(46-3)32(22-27)47-4)14-9-17-38-49(44,45)33-23-37-48-25(33)2/h5-8,10-13,15-16,22-24,29,38H,9,14,17-21H2,1-4H3/t24-,29-/m1/s1
InChiKey: ROMKSVQSGOXCBT-FUFSCUOVSA-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
Rattus norvegicus	Urotensin II 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 mansoni	peptide (allatostatin)-like receptor	Urotensin II receptor	386 aa	316 aa	24.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	1	1
Echinococcus multilocularis	expressed protein	0.0037	0.7335	0.6254
Trypanosoma brucei	unspecified product	0.0022	0.2885	0.4071
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0995	0.1404
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.2885	0.4071
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.2885	0.4071
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.2885	0.4071
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.2885	0.4071
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.2885	0.4071
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0037	0.7087	1
Leishmania major	DNA polymerase kappa, putative	0.0022	0.2885	0.4071
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.2885	0.4071
Leishmania major	peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative	0.0037	0.7087	1
Echinococcus granulosus	expressed protein	0.0037	0.7335	0.6254
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.2885	0.4071
Trichomonas vaginalis	rotamase, putative	0.0037	0.7087	0.9442
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0037	0.7087	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.2885	0.4071
Leishmania major	DNA polymerase eta, putative	0.0022	0.2885	0.4071
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.2885	0.4071
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0037	0.7087	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0995	0.1404
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.2885	0.4071
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	1	1
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase/rotamase, putative	0.0037	0.7087	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0022	0.2885	0.5
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0022	0.2885	0.4071
Wolbachia endosymbiont of Brugia malayi	parvulin-like peptidyl-prolyl isomerase, PPID	0.0011	0	0.5
Trypanosoma brucei	DNA polymerase eta, putative	0.0022	0.2885	0.4071
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.2885	0.4071
Giardia lamblia	DINP protein human, muc B family	0.0022	0.2885	0.5
Trypanosoma brucei	unspecified product	0.0015	0.0995	0.1404
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.2885	0.4071
Trichomonas vaginalis	rotamase, putative	0.0037	0.7335	1
Brugia malayi	Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1	0.0037	0.7335	0.6254
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.2885	0.4071
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.2885	0.4071
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0995	0.1404
Schistosoma mansoni	rotamase	0.0037	0.7335	0.6254
Trypanosoma brucei	unspecified product	0.0015	0.0995	0.1404
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.7335	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.2885	0.4071
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.2885	0.4071
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	1	1
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.2885	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0022	0.2885	0.5
Trypanosoma cruzi	DNA polymerase eta, putative	0.0022	0.2885	0.4071
Loa Loa (eye worm)	Pin1-type peptidyl-prolyl cis-trans isomerase	0.0037	0.7335	0.6254
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.2885	0.4071
Toxoplasma gondii	peptidylprolyl isomerase	0.0037	0.7087	1
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.2885	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 20 nM	Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay	ChEMBL.	19731961
IC50 (functional)	= 130 nM	Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay	ChEMBL.	19731961
Ki (binding)	= 32 nM	Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay	ChEMBL.	19731961

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: CHEMBL565806

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 1064837