Detailed information for compound 1819084

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1029.23 | Formula: C50H64N10O10S2
  • H donors: 11 H acceptors: 10 LogP: 0.01 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H]1NC(=O)[C@H]2Cc3c(CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O)C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@@H](N)C)[nH]c1c3cccc1
  • InChi: 1S/C50H64N10O10S2/c1-27(2)42(50(69)70)59-47(66)40-26-72-71-25-39(57-43(62)28(3)52)46(65)56-37(22-29-11-5-4-6-12-29)49(68)60-24-38-33(32-13-7-8-14-34(32)53-38)23-41(60)48(67)54-35(15-9-10-20-51)44(63)55-36(45(64)58-40)21-30-16-18-31(61)19-17-30/h4-8,11-14,16-19,27-28,35-37,39-42,53,61H,9-10,15,20-26,51-52H2,1-3H3,(H,54,67)(H,55,63)(H,56,65)(H,57,62)(H,58,64)(H,59,66)(H,69,70)/t28-,35-,36-,37-,39-,40-,41+,42-/m0/s1
  • InChiKey: YZCPCXJPIAGFNJ-NVCOUDKRSA-N  


Substructure search Similarity search

Network

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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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei protein kinase, putative 0.0639 1 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0639 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0639 1 0.5
Echinococcus multilocularis geminin 0.0198 0.261 0.261
Trichomonas vaginalis CMGC family protein kinase 0.0639 1 0.5
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0639 1 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0639 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0639 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0639 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0639 1 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0271 0.0271
Schistosoma mansoni hypothetical protein 0.0198 0.261 0.261
Trichomonas vaginalis CMGC family protein kinase 0.0639 1 0.5
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Schistosoma mansoni hypothetical protein 0.0198 0.261 0.261
Schistosoma mansoni serine/threonine protein kinase 0.0639 1 1
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0639 1 1
Echinococcus granulosus geminin 0.0198 0.261 0.261
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0639 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0639 1 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0639 1 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0271 0.0271
Echinococcus multilocularis mitogen activated protein kinase 3 0.0639 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0639 1 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0639 1 0.5
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0639 1 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0639 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 6 Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction ChEMBL. 24251366
EC50 (binding) > 1 fM Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction ChEMBL. 24251366
Emax (binding) = 42 % Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction at 10'-5.5 M relative to control ChEMBL. 24251366
IC50 (binding) = 6.44 Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis ChEMBL. 24251366
IC50 (binding) = 361 nM Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis ChEMBL. 24251366

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

Bibliographic References

1 literature reference was collected for this gene.

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