TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 665.242 | Formula: C35H41ClN4O5S
H donors: 1 H acceptors: 4 LogP: 4.76 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc(c(c1)C(=O)NCC1CCN(CC1)S(=O)(=O)Cc1ccccc1)C1CCN(CC1)CCN1C(=O)COc2c1cccc2
InChi: 1S/C35H41ClN4O5S/c36-29-10-11-30(28-14-16-38(17-15-28)20-21-40-32-8-4-5-9-33(32)45-24-34(40)41)31(22-29)35(42)37-23-26-12-18-39(19-13-26)46(43,44)25-27-6-2-1-3-7-27/h1-11,22,26,28H,12-21,23-25H2,(H,37,42)
InChiKey: XFQMOGCLSPSWBG-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
Rattus norvegicus	Urotensin II receptor	Starlite/ChEMBL	References
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

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	matrix metallopeptidase-9 (M10 family)	0.0283	0.3525	0.3525
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.011	0.0936	0.2597
Echinococcus multilocularis	nmda type glutamate receptor	0.0084	0.0537	0.0929
Chlamydia trachomatis	glutamine binding protein	0.006	0.0184	0.5
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0071	0.0345	0.0596
Brugia malayi	nuclear receptor NHR-88	0.011	0.0936	0.2597
Brugia malayi	steroid hormone receptor	0.011	0.0936	0.2597
Schistosoma mansoni	retinoic acid receptor RXR	0.011	0.0936	0.0936
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0062	0.0218	0.0377
Brugia malayi	Matrixin family protein	0.0119	0.1069	0.2967
Loa Loa (eye worm)	hypothetical protein	0.011	0.0936	0.2597
Loa Loa (eye worm)	hypothetical protein	0.011	0.0936	0.2597
Echinococcus granulosus	FTZ F1 alpha	0.011	0.0936	0.1619
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.011	0.0936	0.1619
Toxoplasma gondii	MAPEG family protein	0.0164	0.1738	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.011	0.0936	0.1619
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0119	0.1069	0.1069
Brugia malayi	hypothetical protein	0.0062	0.0218	0.0604
Onchocerca volvulus		0.0169	0.1815	0.5256
Loa Loa (eye worm)	hypothetical protein	0.011	0.0936	0.2597
Schistosoma mansoni	thyroid hormone receptor	0.011	0.0936	0.0936
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.011	0.0936	0.2597
Brugia malayi	ecdysteroid receptor	0.0278	0.3454	0.9589
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.006	0.0184	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.011	0.0936	0.1619
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0218	0.0604
Mycobacterium ulcerans	hydrolase	0.0145	0.1458	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1069	0.2967
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.011	0.0936	0.1619
Schistosoma mansoni	RAR-like nuclear receptor	0.011	0.0936	0.0936
Loa Loa (eye worm)	hypothetical protein	0.0145	0.1458	0.4048
Onchocerca volvulus	Bile acid receptor homolog	0.0278	0.3454	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.011	0.0936	0.1619
Brugia malayi	photoreceptor-specific nuclear receptor	0.011	0.0936	0.2597
Brugia malayi	Matrixin family protein	0.0288	0.3602	1
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0145	0.1458	1
Brugia malayi	nuclear receptor RXR	0.0062	0.0218	0.0604
Echinococcus multilocularis	ecdysone induced protein 78C	0.011	0.0936	0.1619
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1069	0.2967
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.011	0.0936	0.1619
Brugia malayi	Matrixin family protein	0.0119	0.1069	0.2967
Echinococcus multilocularis	FTZ F1 alpha	0.011	0.0936	0.1619
Brugia malayi	nuclear hormone receptor	0.011	0.0936	0.2597
Brugia malayi	Matrixin family protein	0.0119	0.1069	0.2967
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0264	0.3245	0.9395
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.011	0.0936	0.1619
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.006	0.0184	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.011	0.0936	0.2597
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.011	0.0936	0.2597
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.011	0.0936	0.2597
Schistosoma mansoni	lipoxygenase	0.0121	0.1092	0.1092
Echinococcus granulosus	ecdysone induced protein 78C	0.011	0.0936	0.1619
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0218	0.0604
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.011	0.0936	0.1619
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.011	0.0936	0.0936
Brugia malayi	Nuclear hormone receptor-like 1	0.011	0.0936	0.2597
Schistosoma mansoni	jumonji domain containing protein	0.0056	0.0126	0.0126
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.011	0.0936	0.2597
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.011	0.0936	0.2597
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.011	0.0936	0.2597
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0062	0.0218	0.0604
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.011	0.0936	0.2597
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.011	0.0936	0.2597
Loa Loa (eye worm)	hypothetical protein	0.011	0.0936	0.2597
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0145	0.1458	0.4048
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.011	0.0936	0.0936
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0071	0.0345	0.0596
Loa Loa (eye worm)	steroid hormone receptor	0.011	0.0936	0.2597
Schistosoma mansoni	lipoxygenase	0.0172	0.1871	0.1871
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0558	0.7666	0.7666
Schistosoma mansoni	steroid hormone receptor ad4bp	0.011	0.0936	0.0936
Brugia malayi	hypothetical protein	0.0062	0.0218	0.0604
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0433	0.5778	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0062	0.0218	0.0604
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.011	0.0936	0.2597
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.011	0.0936	0.1619
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0062	0.0218	0.0377
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.006	0.0184	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.011	0.0936	0.2597
Schistosoma mansoni	coup transcription factor	0.011	0.0936	0.0936
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.011	0.0936	0.2597
Brugia malayi	Matrixin family protein	0.0119	0.1069	0.2967
Loa Loa (eye worm)	hypothetical protein	0.0278	0.3454	0.9589
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0172	0.1871	0.3238
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0084	0.0537	0.0929
Echinococcus granulosus	microsomal glutathione S transferase 3	0.0164	0.1738	0.3008
Brugia malayi	Nuclear hormone receptor-like 1	0.0062	0.0218	0.0604
Loa Loa (eye worm)	hypothetical protein	0.011	0.0936	0.2597
Loa Loa (eye worm)	hypothetical protein	0.011	0.0936	0.2597
Mycobacterium leprae	PROBABLE HYDROLASE	0.0145	0.1458	0.5
Onchocerca volvulus		0.0119	0.1069	0.3094
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.011	0.0936	0.2597
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.011	0.0936	0.2597
Loa Loa (eye worm)	matrixin family protein	0.0264	0.3245	0.9008
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.011	0.0936	0.1619
Schistosoma mansoni	microsomal glutathione s-transferase	0.0164	0.1738	0.1738
Onchocerca volvulus		0.011	0.0936	0.2709
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0433	0.5778	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.011	0.0936	0.0936
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.011	0.0936	0.0936
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.011	0.0936	0.1619
Echinococcus multilocularis	microsomal glutathione S transferase 3	0.0164	0.1738	0.3008
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.011	0.0936	0.0936
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.011	0.0936	0.2597
Onchocerca volvulus	Protein ultraspiracle homolog	0.011	0.0936	0.2709
Brugia malayi	Hemopexin family protein	0.0169	0.1815	0.504
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.011	0.0936	0.2597
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0062	0.0218	0.0218
Echinococcus granulosus	nmda type glutamate receptor	0.0084	0.0537	0.0929
Brugia malayi	Steroid receptor seven-up type 2	0.011	0.0936	0.2597
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0218	0.0604
Echinococcus multilocularis	thyroid hormone receptor alpha	0.011	0.0936	0.1619
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.011	0.0936	0.2597
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.011	0.0936	0.2597
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.011	0.0936	0.1619
Brugia malayi	jmjC domain containing protein	0.0071	0.0345	0.0957
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1069	0.2967
Schistosoma mansoni	hypothetical protein	0.0169	0.1815	0.1815
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.011	0.0936	0.0936
Onchocerca volvulus	Matrilysin homolog	0.0264	0.3245	0.9395
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0218	0.0604
Loa Loa (eye worm)	matrixin family protein	0.0288	0.3602	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.011	0.0936	0.2597
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0062	0.0218	0.0218
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0218	0.0604
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0172	0.1871	0.3238
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.011	0.0936	0.1619
Loa Loa (eye worm)	hypothetical protein	0.011	0.0936	0.2597
Schistosoma mansoni	thyroid hormone receptor	0.011	0.0936	0.0936
Onchocerca volvulus	Matrilysin homolog	0.0119	0.1069	0.3094
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.011	0.0936	0.2709
Loa Loa (eye worm)	matrix metalloproteinase	0.0119	0.1069	0.2967
Schistosoma mansoni	nuclear hormone receptor	0.011	0.0936	0.0936

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.053 uM	Antagonist activity at rat UT receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR method	ChEMBL.	17933531
IC50 (functional)	= 0.053 uM	Antagonist activity at rat UT receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR method	ChEMBL.	17933531
Ki (binding)	= 0.03 uM	Displacement of [125I]U2 from human UT receptor in RMS13 cells after 2.5 hrs	ChEMBL.	17933531
Ki (binding)	= 0.03 uM	Displacement of [125I]U2 from human UT receptor in RMS13 cells after 2.5 hrs	ChEMBL.	17933531

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: CHEMBL239250

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 446460