Detailed information for compound 67188

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 268.307 | Formula: C17H16O3
  • H donors: 0 H acceptors: 3 LogP: 2.72 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3=O)C
  • InChi: 1S/C17H16O3/c1-9(2)13-8-10-6-7-11-12(4-3-5-14(11)18)15(10)17(20)16(13)19/h6-9H,3-5H2,1-2H3
  • InChiKey: OFBWLFBAAKZPJH-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
Bos taurus GABA-A receptor; anion channel 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
Echinococcus multilocularis Cys loop ligand gated ion channel subunit GABA-A receptor; anion channel   555 aa 583 aa 25.4 %
Onchocerca volvulus GABA-A receptor; anion channel   555 aa 516 aa 25.4 %
Onchocerca volvulus GABA-A receptor; anion channel   555 aa 466 aa 31.3 %
Echinococcus granulosus Cys loop ligand gated ion channel subunit GABA-A receptor; anion channel   555 aa 578 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii aminopeptidase n, putative 0.0039 0 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.011 0.2129 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.011 0.2129 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.2129 0.2129
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.2129 0.2129
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0039 0 0.5
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.011 0.2129 1
Brugia malayi Peptidase family M1 containing protein 0.011 0.2129 0.2129
Loa Loa (eye worm) aminopeptidase N 0.011 0.2129 0.2407
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.011 0.2129 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.2129 0.2129
Brugia malayi hypothetical protein 0.011 0.2129 0.2129
Echinococcus granulosus puromycin sensitive aminopeptidase 0.011 0.2129 0.2129
Trypanosoma cruzi Aminopeptidase M1, putative 0.011 0.2129 1
Trypanosoma cruzi aminopeptidase, putative 0.011 0.2129 1
Mycobacterium ulcerans aminopeptidase N PepN 0.011 0.2129 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.2129 0.2129
Echinococcus granulosus puromycin sensitive aminopeptidase 0.011 0.2129 0.2129
Onchocerca volvulus 0.011 0.2129 0.2129
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.011 0.2129 0.2129
Trypanosoma brucei Aminopeptidase M1, putative 0.011 0.2129 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0039 0 0.5
Onchocerca volvulus 0.0373 1 1
Entamoeba histolytica aminopeptidase, putative 0.011 0.2129 0.5
Loa Loa (eye worm) hypothetical protein 0.0263 0.6717 0.7593
Loa Loa (eye worm) hypothetical protein 0.0334 0.8846 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0071 0.0975 0.0975
Echinococcus multilocularis aminopeptidase N 0.0373 1 1
Trypanosoma brucei Aminopeptidase M1, putative 0.011 0.2129 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.011 0.2129 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0975 0.1102
Echinococcus granulosus aminopeptidase N 0.0373 1 1
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0071 0.0975 0.4578
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0039 0 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.011 0.2129 0.2129
Toxoplasma gondii aminopeptidase N, putative 0.0039 0 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.011 0.2129 0.2129
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.011 0.2129 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0302 0.7871 0.8898
Toxoplasma gondii aminopeptidase N protein 0.0039 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0071 0.0975 0.1102
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.011 0.2129 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.011 0.2129 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.2129 0.2129
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0071 0.0975 0.4578
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0039 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.56 uM Potency related to miltirone (1) at the central benzodiazepine receptor was determined using [3H]-flunitrazepam as radioligand ChEMBL. 1851844
IC50 (binding) = 0.56 uM Potency related to miltirone (1) at the central benzodiazepine receptor was determined using [3H]-flunitrazepam as radioligand ChEMBL. 1851844

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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