Detailed information for compound 276481

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 348.478 | Formula: C24H28O2
  • H donors: 1 H acceptors: 1 LogP: 5.38 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#CCCCC#CCc1cc(O)c2c(c1)OC(C1C2CC(=CC1)C)(C)C
  • InChi: 1S/C24H28O2/c1-5-6-7-8-9-10-11-18-15-21(25)23-19-14-17(2)12-13-20(19)24(3,4)26-22(23)16-18/h1,12,15-16,19-20,25H,6-8,11,13-14H2,2-4H3
  • InChiKey: QARPDWGQLMFMNV-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 cannabinoid receptor 1 (brain) 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
Chlamydia trachomatis chorismate synthase 0.0723 0.3614 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0132 0.0325 0.0066
Schistosoma mansoni amine oxidase 0.0132 0.0325 0.252
Schistosoma mansoni CDGSH-type Zn finger-containing protein-like protein 0.0305 0.129 1
Plasmodium falciparum chorismate synthase 0.0723 0.3614 1
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0309 0.131 0.3624
Chlamydia trachomatis protoporphyrinogen oxidase 0.0132 0.0325 0.0192
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0309 0.131 0.3128
Schistosoma mansoni amine oxidase 0.0132 0.0325 0.252
Echinococcus multilocularis 0.0132 0.0325 0.2724
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0189 0.0641 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0132 0.0325 0.09
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0132 0.0325 0.09
Entamoeba histolytica protein kinase, putative 0.0073 0 0.5
Brugia malayi hypothetical protein 0.0132 0.0325 1
Mycobacterium ulcerans oxidoreductase 0.0132 0.0325 0.0066
Plasmodium falciparum protoporphyrinogen oxidase 0.0132 0.0325 0.09
Schistosoma mansoni hypothetical protein 0.0305 0.129 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0132 0.0325 1
Trichomonas vaginalis CMGC family protein kinase 0.0073 0 0.5
Toxoplasma gondii chorismate synthase, putative 0.0723 0.3614 1
Giardia lamblia Kinase, CMGC GSK 0.0073 0 0.5
Mycobacterium tuberculosis Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase) 0.0357 0.1575 0.146
Plasmodium vivax hypothetical protein, conserved 0.0132 0.0325 0.09
Mycobacterium tuberculosis Conserved hypothetical protein 0.0132 0.0325 0.0072
Mycobacterium ulcerans chorismate synthase 0.0723 0.3614 0.3443
Echinococcus granulosus lysine specific histone demethylase 1A 0.0132 0.0325 0.2724
Trichomonas vaginalis CMGC family protein kinase 0.0073 0 0.5
Trypanosoma brucei protein kinase, putative 0.0073 0 0.5
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1739 0.9267 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0132 0.0325 0.049
Loa Loa (eye worm) hypothetical protein 0.0122 0.0273 0.84
Plasmodium vivax hypothetical protein, conserved 0.0132 0.0325 0.09
Toxoplasma gondii histone lysine-specific demethylase 0.0132 0.0325 0.09
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0132 0.0325 0.2724
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0189 0.0641 0.5
Schistosoma mansoni 3-dehydroquinate synthase 0.012 0.0261 0.202
Mycobacterium ulcerans monoamine oxidase 0.0132 0.0325 0.0066
Loa Loa (eye worm) hypothetical protein 0.0132 0.0325 1
Brugia malayi SWIRM domain containing protein 0.0132 0.0325 1
Echinococcus granulosus cdgsh iron sulfur domain containing protein 0.0288 0.1194 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.0325 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.0325 1
Entamoeba histolytica protein kinase domain containing protein 0.0073 0 0.5
Onchocerca volvulus 0.0132 0.0325 1
Entamoeba histolytica protein kinase domain containing protein 0.0073 0 0.5
Giardia lamblia Kinase, CMGC GSK 0.0073 0 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1871 1 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0132 0.0325 0.0072
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0132 0.0325 0.09
Trypanosoma cruzi UDP-galactopyranose mutase 0.0132 0.0325 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0132 0.0325 0.252
Brugia malayi Uncharacterized hematopoietic stem/progenitor cells protein MDS029 0.0122 0.0273 0.84
Loa Loa (eye worm) hypothetical protein 0.0132 0.0325 1
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0189 0.0641 0.0391
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0132 0.0325 0.09
Trypanosoma cruzi UDP-galactopyranose mutase 0.0132 0.0325 1
Plasmodium vivax chorismate synthase 0.0723 0.3614 1
Onchocerca volvulus 0.0122 0.0273 0.84
Mycobacterium ulcerans dehydrogenase 0.0132 0.0325 0.0066
Echinococcus multilocularis cdgsh iron sulfur domain containing protein 0.0288 0.1194 1
Leishmania major UDP-galactopyranose mutase 0.0132 0.0325 1
Mycobacterium leprae Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase). 0.0357 0.1575 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.0325 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.0325 1
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0189 0.0641 0.1135
Echinococcus granulosus lysine specific histone demethylase 1A 0.0132 0.0325 0.2724
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0132 0.0325 0.09
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0309 0.131 0.1077
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0132 0.0325 0.252
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0309 0.131 0.798
Echinococcus multilocularis protoporphyrinogen oxidase 0.0132 0.0325 0.2724

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 4.7 nM Tested for binding affinity against Cannabinoid receptor 1 (CB1) ChEMBL. 10633038
Kd (binding) = 4.7 nM Tested for binding affinity against Cannabinoid receptor 1 (CB1) ChEMBL. 10633038

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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