Detailed information for compound 83606

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.421 | Formula: C25H19NO6
  • H donors: 1 H acceptors: 3 LogP: 4.26 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)Cn1c(=O)c(C(=O)O)c(c2c1cccc2)c1ccc2c(c1)OCO2
  • InChi: 1S/C25H19NO6/c1-30-17-6-4-5-15(11-17)13-26-19-8-3-2-7-18(19)22(23(24(26)27)25(28)29)16-9-10-20-21(12-16)32-14-31-20/h2-12H,13-14H2,1H3,(H,28,29)
  • InChiKey: SOXZAICJOLHKHU-UHFFFAOYSA-N  

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 endothelin receptor type B Starlite/ChEMBL No references
Rattus norvegicus Endothelin receptor ET-A Starlite/ChEMBL No 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
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 21.1 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 20.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0278 0.5658 1
Brugia malayi GH02984p 0.0401 0.8621 0.8621
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0108 0.1545 0.1545
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0458 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0255 0.5095 0.5095
Echinococcus multilocularis high affinity choline transporter 1 0.0401 0.8621 1
Loa Loa (eye worm) endoprotease bli-4 0.0458 1 1
Echinococcus granulosus neuroendocrine convertase 2 0.0288 0.5887 0.5887
Brugia malayi celfurPC protein 0.037 0.7859 0.7859
Loa Loa (eye worm) proprotein convertase 2 0.0108 0.1545 0.1545
Echinococcus granulosus furin 0.0458 1 1
Echinococcus multilocularis geminin 0.0196 0.3655 0.424
Loa Loa (eye worm) hypothetical protein 0.0458 1 1
Giardia lamblia High cysteine membrane protein Group 2 0.017 0.3044 1
Brugia malayi Nuclear hormone receptor-like 1 0.0255 0.5095 0.5095
Echinococcus multilocularis neuroendocrine convertase 2 0.0288 0.5887 0.6828
Brugia malayi proprotein convertase 2 0.0288 0.5887 0.5887
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0255 0.5095 0.5095
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.1545 0.1032
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.1545 0.1032
Schistosoma mansoni hypothetical protein 0.0217 0.4166 0.4166
Echinococcus granulosus high affinity choline transporter 1 0.0401 0.8621 0.8621
Schistosoma mansoni furin-1 (S08 family) 0.0199 0.3746 0.3746
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.1545 0.1032
Echinococcus multilocularis Furin 1 0.0108 0.1545 0.1792
Trypanosoma brucei RNA helicase, putative 0.0217 0.4166 0.5
Brugia malayi neuroendocrine convertase 1 precursor 0.0288 0.5887 0.5887
Onchocerca volvulus 0.0044 0 0.5
Schistosoma mansoni hypothetical protein 0.0089 0.1072 0.1072
Loa Loa (eye worm) hypothetical protein 0.0255 0.5081 0.5081
Echinococcus multilocularis 0.037 0.7859 0.9116
Loa Loa (eye worm) hypothetical protein 0.018 0.3273 0.3273
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0278 0.5658 0.6563
Loa Loa (eye worm) hypothetical protein 0.0401 0.8621 0.8621
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0278 0.5658 0.5658
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0278 0.5658 1
Echinococcus granulosus geminin 0.0196 0.3655 0.3655
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0044 0 0.5
Schistosoma mansoni hypothetical protein 0.0196 0.3655 0.3655
Echinococcus granulosus Furin 1 0.0108 0.1545 0.1545
Schistosoma mansoni hypothetical protein 0.0196 0.3655 0.3655
Brugia malayi Nuclear hormone receptor-like 1 0.026 0.5216 0.5216
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.1545 0.1032
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.1545 0.1032
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.1545 0.1032
Schistosoma mansoni high-affinity choline transporter 0.0401 0.8621 0.8621

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 uM Inhibition of [125I]-ET-1 binding to rat aorta membranes(ETA) ChEMBL. No reference
IC50 (binding) > 10 uM Inhibition of [125I]-ET-1 binding to porcine kidney inner medulla membranes ChEMBL. No reference
IC50 (binding) > 10 uM Inhibition of [125I]-ET-1 binding to rat aorta membranes(ETA) ChEMBL. No reference
IC50 (binding) > 10 uM Inhibition of [125I]-ET-1 binding to porcine kidney inner medulla membranes ChEMBL. No reference

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

No literature references available for this target.

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