Detailed information for compound 149682

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 607.785 | Formula: C35H33N3O3S2
  • H donors: 2 H acceptors: 3 LogP: 7.2 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NS(=O)(=O)c1ccccc1c1ccc(cc1)CN1Cc2ccccc2CCc2c1cccc2)NCCc1cccs1
  • InChi: 1S/C35H33N3O3S2/c39-35(36-22-21-31-11-7-23-42-31)37-43(40,41)34-14-6-4-12-32(34)28-17-15-26(16-18-28)24-38-25-30-10-2-1-8-27(30)19-20-29-9-3-5-13-33(29)38/h1-18,23H,19-22,24-25H2,(H2,36,37,39)
  • InChiKey: NUZVIMOJUYSBHU-UHFFFAOYSA-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
Homo sapiens prostaglandin E receptor 1 (subtype EP1), 42kDa 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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.1713 1
Giardia lamblia Deoxynucleoside kinase 0.0075 0.1713 1
Echinococcus granulosus thymidine kinase 0.0337 1 1
Giardia lamblia Hypothetical protein 0.0075 0.1713 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.214 0.214
Echinococcus multilocularis transfer RNA-Ile 0.0337 1 1
Entamoeba histolytica hypothetical protein 0.0075 0.1713 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.214 0.214
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0075 0.1713 0.5
Toxoplasma gondii ribonuclease HI protein 0.0021 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0369 0.1725
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.0337 1 1
Entamoeba histolytica hypothetical protein 0.0075 0.1713 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.214 0.214
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0854 0.3993
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0089 0.214 1
Entamoeba histolytica hypothetical protein 0.0075 0.1713 0.5
Schistosoma mansoni hypothetical protein 0.0033 0.0369 0.0369
Loa Loa (eye worm) hypothetical protein 0.0048 0.0854 0.2741
Loa Loa (eye worm) deoxynucleoside kinase 0.0075 0.1713 0.7586
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0854 0.2741
Leishmania major ribonuclease H1, putative 0.0021 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.214 0.214
Entamoeba histolytica hypothetical protein 0.0075 0.1713 0.5
Giardia lamblia Deoxyguanosine kinase/deoxyadenosine kinase subunit, putative 0.0075 0.1713 1
Entamoeba histolytica hypothetical protein 0.0075 0.1713 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0075 0.1713 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0854 0.3993
Trypanosoma brucei ingi protein (ORF1) 0.0026 0.0154 0.0252
Brugia malayi Deoxynucleoside kinase family protein 0.0075 0.1713 0.8003
Entamoeba histolytica hypothetical protein 0.0075 0.1713 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.1713 1
Schistosoma mansoni hypothetical protein 0.0214 0.6116 0.6116
Echinococcus granulosus NADH ubiquinone oxidoreductase 42 kDa subunit 0.0075 0.1713 0.1713
Echinococcus multilocularis thymidine kinase 0.0337 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0089 0.214 1
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0021 0 0.5
Schistosoma mansoni thymidine kinase 0.0337 1 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0026 0.0154 0.0252
Echinococcus multilocularis thymidine kinase 0.0337 1 1
Onchocerca volvulus Ribonuclease H1 homolog 0.0021 0 0.5
Echinococcus multilocularis NADH ubiquinone oxidoreductase 42 kDa subunit 0.0075 0.1713 0.1713
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.1713 1
Trypanosoma brucei ingi protein (ORF1) 0.0026 0.0154 0.0252
Giardia lamblia Hypothetical protein 0.0075 0.1713 1
Trypanosoma brucei unspecified product 0.0026 0.0154 0.0252
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.214 0.214
Entamoeba histolytica hypothetical protein 0.0075 0.1713 0.5
Entamoeba histolytica hypothetical protein 0.0075 0.1713 0.5
Trypanosoma cruzi ribonuclease H1, putative 0.0021 0 0.5
Trypanosoma cruzi ribonuclease H1, putative 0.0021 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.214 0.214
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.214 0.214
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.1713 1
Treponema pallidum ribonuclease H (rnhA) 0.0021 0 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0075 0.1713 0.5
Entamoeba histolytica hypothetical protein 0.0075 0.1713 0.5
Trypanosoma brucei RNA helicase, putative 0.0214 0.6116 1
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.1713 1
Trypanosoma brucei hypothetical protein, conserved 0.0026 0.0154 0.0252
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0075 0.1713 0.5
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0075 0.1713 0.1713

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.8 uM Affinity at human EP1 receptor. ChEMBL. 10509919
Ki (binding) = 2.8 uM Affinity at human EP1 receptor. ChEMBL. 10509919

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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