TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1021.26 | Formula: C49H68N10O10S2
H donors: 11 H acceptors: 10 LogP: -1.87 Rotable bonds: 18
Rule of 5 violations (Lipinski): 3
SMILES: NCCCC[C@@H]1NC(=O)[C@@H](NC(=O)C2CC3C(N2[C@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](CC(=O)O)N)CCCC3)Cc1c[nH]c2c1cccc2
InChi: 1S/C49H68N10O10S2/c1-27(2)42(49(68)69)58-47(66)37-25-70-71-26-40(57-43(62)32(51)23-41(60)61)59-38-18-9-6-14-29(38)22-39(59)48(67)55-36(21-30-24-52-33-16-8-7-15-31(30)33)46(65)53-34(17-10-11-19-50)44(63)54-35(45(64)56-37)20-28-12-4-3-5-13-28/h3-5,7-8,12-13,15-16,24,27,29,32,34-40,42,52H,6,9-11,14,17-23,25-26,50-51H2,1-2H3,(H,53,65)(H,54,63)(H,55,67)(H,56,64)(H,57,62)(H,58,66)(H,60,61)(H,68,69)/t29?,32-,34-,35-,36-,37-,38?,39?,40+,42-/m0/s1
InChiKey: RRUARFFYWSXXRD-MHOITHAUSA-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
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0372	0.2899	0.2899
Toxoplasma gondii	cathepsin CPL	0.0705	1	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.047	0.4982	0.2934
Echinococcus granulosus	cathepsin L cysteine protease	0.0372	0.2899	0.2059
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0705	1	1
Brugia malayi	cathepsin L-like precursor	0.047	0.4982	0.4982
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.047	0.4982	0.2934
Brugia malayi	Cathepsin L-like precursor	0.0705	1	1
Leishmania major	cathepsin L-like protease	0.0705	1	0.5
Loa Loa (eye worm)	ctsf protein	0.0705	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0705	1	1
Loa Loa (eye worm)	hypothetical protein	0.0285	0.1058	0.1058
Onchocerca volvulus	Cathepsin F homolog	0.0705	1	1
Onchocerca volvulus		0.0705	1	1
Brugia malayi	Cathepsin L-like precursor	0.047	0.4982	0.4982
Brugia malayi	Papain family cysteine protease containing protein	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0705	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0705	1	1
Loa Loa (eye worm)	hypothetical protein	0.047	0.4982	0.4982
Leishmania major	cathepsin L-like protease	0.0705	1	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0705	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0705	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0705	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.047	0.4982	0.4982
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0285	0.1058	0.1058
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0705	1	1
Loa Loa (eye worm)	hypothetical protein	0.047	0.4982	0.4982
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0705	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0705	1	1
Loa Loa (eye worm)	fibroinase	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0705	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0372	0.2899	0.2899
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0705	1	1
Leishmania major	cathepsin L-like protease	0.0705	1	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0705	1	1
Leishmania major	cathepsin L-like protease	0.0705	1	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0705	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0372	0.2899	0.2899
Entamoeba histolytica	cysteine protease, putative	0.0705	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0372	0.2899	0.2899
Brugia malayi	Cathepsin L-like precursor	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0705	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0705	1	0.5
Loa Loa (eye worm)	cysteine protease	0.0705	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0705	1	1
Onchocerca volvulus		0.0705	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0705	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0705	1	1
Plasmodium vivax	vivapain-2	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0705	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0705	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.047	0.4982	0.2934
Echinococcus multilocularis	cathepsin L cysteine protease	0.0705	1	1
Onchocerca volvulus		0.0705	1	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0372	0.2899	0.2899
Plasmodium vivax	vivapain-3	0.0372	0.2899	0.2899
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0705	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0705	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0285	0.1058	0.1058
Plasmodium vivax	vivapain-1	0.0372	0.2899	0.2899
Onchocerca volvulus		0.0705	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0705	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0372	0.2899	0.2899
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0705	1	1
Echinococcus granulosus	cathepsin L	0.0372	0.2899	0.2059
Brugia malayi	Papain family cysteine protease containing protein	0.0372	0.2899	0.2899
Echinococcus multilocularis	cathepsin L	0.0372	0.2899	0.2059
Onchocerca volvulus		0.0705	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0705	1	1
Plasmodium vivax	vivapain-2	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0705	1	1
Echinococcus granulosus	cathepsin l1	0.047	0.4982	0.4389
Leishmania major	cathepsin L-like protease	0.0705	1	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0705	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0705	1	1
Plasmodium vivax	unspecified product	0.0372	0.2899	0.2899
Brugia malayi	Papain family cysteine protease containing protein	0.0372	0.2899	0.2899
Leishmania major	cathepsin L-like protease	0.0705	1	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0705	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0705	1	1
Leishmania major	cathepsin L-like protease	0.0705	1	0.5
Brugia malayi	cathepsin B-like cysteine proteinase	0.0285	0.1058	0.1058
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0285	0.1058	0.1058
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0285	0.1058	0.1058
Trypanosoma cruzi	cysteine protease, putative	0.0372	0.2899	0.2899
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0705	1	1
Echinococcus granulosus	cysteine protease	0.0372	0.2899	0.2059
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0705	1	1
Echinococcus granulosus	cathepsin l1	0.0705	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0705	1	1
Onchocerca volvulus		0.0705	1	1
Echinococcus multilocularis	cysteine protease	0.0705	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0285	0.1058	0.1058
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0705	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.047	0.4982	0.4982
Loa Loa (eye worm)	hypothetical protein	0.047	0.4982	0.4982
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0705	1	1
Leishmania major	cathepsin L-like protease	0.0705	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0705	1	1
Brugia malayi	Cathepsin L-like precursor	0.0705	1	1
Echinococcus multilocularis	cysteine protease	0.0705	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0705	1	1
Loa Loa (eye worm)	hypothetical protein	0.0705	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0705	1	1
Brugia malayi	Cathepsin L-like precursor	0.0705	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0705	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0705	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0705	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.047	0.4982	0.4982
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0705	1	1
Onchocerca volvulus		0.0705	1	1
Brugia malayi	Cathepsin L-like precursor	0.047	0.4982	0.4982
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0372	0.2899	0.2899
Brugia malayi	Cathepsin L-like precursor	0.0705	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antagonist activity against 1 uM human urotensin2-induced contration of rat aortic ring	ChEMBL.	17125276
Activity (functional)	0	Antagonist activity against 1 uM human urotensin2-induced contration of rat aortic ring	ChEMBL.	17125276
Activity (functional)	0	Agonist activity in rat aortic ring contraction assay relative to 1 uM phenylephrine	ChEMBL.	17125276
Ki (binding)	< -5	Displacement of [125I]human urotensin2 from human GPR14 transfected in CHO cells	ChEMBL.	17125276
Log EC50 (functional)	< 5	Agonist activity in rat aortic ring contraction assay	ChEMBL.	17125276
Log Ki (binding)	< 5	Displacement of [125I]human urotensin2 from human GPR14 transfected in CHO cells	ChEMBL.	17125276

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: CHEMBL415850

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 409575