Detailed information for compound 1791809

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.604 | Formula: C30H35NO2
  • H donors: 1 H acceptors: 1 LogP: 6.53 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C1(O)/C(=C/c2ccc(cc2)C)/CCCC1CN(c1cccc(c1)C)C
  • InChi: 1S/C30H35NO2/c1-22-11-13-24(14-12-22)20-26-8-6-9-27(21-31(3)28-10-5-7-23(2)19-28)30(26,32)25-15-17-29(33-4)18-16-25/h5,7,10-20,27,32H,6,8-9,21H2,1-4H3/b26-20+
  • InChiKey: BNAMAVSIKURXFM-LHLOQNFPSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0079 0.0055 0.0055
Plasmodium vivax phosphoglucomutase-2, putative 0.0079 0.0055 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.2751 0.5854 1
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0079 0.0055 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0079 0.0055 0.5
Schistosoma mansoni hypothetical protein 0.0079 0.0055 0.0055
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0079 0.0055 0.5
Mycobacterium leprae conserved hypothetical protein 0.0079 0.0055 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4662 1 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.4662 1 1
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0079 0.0055 0.5
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0079 0.0055 0.5
Echinococcus granulosus phosphoglycerate mutase 0.0079 0.0055 0.0055
Toxoplasma gondii phosphoglycerate mutase family protein 0.0079 0.0055 0.5
Schistosoma mansoni hypothetical protein 0.0079 0.0055 0.0055
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0079 0.0055 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1989 0.4201 0.4169
Mycobacterium tuberculosis Conserved hypothetical protein 0.0079 0.0055 0.5
Schistosoma mansoni phosphoglycerate mutase 0.0079 0.0055 0.0055
Echinococcus granulosus phosphoglycerate mutase 0.0079 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0079 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.4583 0.9829 0.9829
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0079 0.0055 0.5
Mycobacterium leprae conserved hypothetical protein 0.0079 0.0055 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.0055 0.0055
Giardia lamblia Hypothetical protein 0.2751 0.5854 0.5
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0079 0.0055 0.0055
Echinococcus multilocularis phosphoglycerate mutase 0.0079 0.0055 0.0055
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.4583 0.9829 0.9828
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0079 0.0055 0.5
Schistosoma mansoni hypothetical protein 0.0079 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0079 0.0055 0.0055
Onchocerca volvulus 0.0276 0.0483 0.043
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4662 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1989 0.4201 0.4169
Loa Loa (eye worm) hypothetical protein 0.2673 0.5684 0.5684
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4583 0.9829 0.9828
Mycobacterium tuberculosis Conserved protein 0.0079 0.0055 0.5
Loa Loa (eye worm) phosphoglycerate mutase 0.0079 0.0055 0.0055
Echinococcus multilocularis phosphoglycerate mutase 0.0079 0.0055 0.0055
Schistosoma mansoni phosphoglycerate mutase 0.0079 0.0055 0.0055
Onchocerca volvulus 0.4662 1 1
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0079 0.0055 0.5
Brugia malayi UBASH3A protein homolog 0.0079 0.0055 0.1345
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.2751 0.5854 1
Brugia malayi phosphoglycerate mutase family protein 0.0079 0.0055 0.1345
Trichomonas vaginalis set domain proteins, putative 0.0276 0.0483 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1989 0.4201 0.4169
Toxoplasma gondii phosphoglycerate mutase family protein 0.0079 0.0055 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1989 0.4201 0.4169
Schistosoma mansoni hypothetical protein 0.0079 0.0055 0.0055
Toxoplasma gondii phosphoglycerate mutase 0.0079 0.0055 0.5
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0079 0.0055 0.0055
Plasmodium vivax phosphoglycerate mutase, putative 0.0079 0.0055 0.5
Mycobacterium ulcerans hypothetical protein 0.2751 0.5854 1
Treponema pallidum phosphoglyceromutase 0.0079 0.0055 0.5
Brugia malayi phosphoglycerate mutase family protein 0.0079 0.0055 0.1345
Toxoplasma gondii phosphoglycerate mutase family protein 0.0079 0.0055 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4583 0.9829 0.9828
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0079 0.0055 0.5
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0079 0.0055 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0079 0.0055 0.5
Mycobacterium tuberculosis Conserved protein 0.0079 0.0055 0.5
Schistosoma mansoni hypothetical protein 0.0079 0.0055 0.0055
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0079 0.0055 0.5
Echinococcus multilocularis phosphoglycerate mutase 0.0079 0.0055 0.0055
Schistosoma mansoni 6-phosphofructokinase 0.4662 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0242 0.041 0.041
Mycobacterium leprae conserved hypothetical protein 0.0079 0.0055 0.5
Plasmodium falciparum phosphoglucomutase-2 0.0079 0.0055 0.5
Echinococcus granulosus phosphoglycerate mutase 0.0079 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0079 0.0055 0.0055
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0079 0.0055 0.0055
Schistosoma mansoni hypothetical protein 0.0079 0.0055 0.0055
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4583 0.9829 0.9828
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4662 1 1
Echinococcus multilocularis phosphoglycerate mutase 0.0079 0.0055 0.0055
Plasmodium falciparum phosphoglycerate mutase, putative 0.0079 0.0055 0.5
Loa Loa (eye worm) hypothetical protein 0.4662 1 1
Echinococcus granulosus phosphoglycerate mutase 0.0079 0.0055 0.0055
Brugia malayi Pre-SET motif family protein 0.0242 0.041 1
Mycobacterium leprae Possible phosphoglycerate mutase 0.0079 0.0055 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4662 1 1
Echinococcus granulosus phosphoglycerate mutase 0.0079 0.0055 0.0055
Giardia lamblia Hypothetical protein 0.2751 0.5854 0.5
Echinococcus multilocularis phosphoglycerate mutase 0.0079 0.0055 0.0055
Echinococcus multilocularis phosphoglycerate mutase 0.0079 0.0055 0.0055
Mycobacterium leprae probable isochorismate synthase EntC 0.0079 0.0055 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 93.52 % Analgesic activity in Kunming Mus musculus (mouse) assessed as increase in pain threshold at 200 mg/kg, po after 1 hr by hot plate method (Rvb = 4.2%) ChEMBL. No reference
Inhibition (functional) = 24.49 % Anti-inflammatory activity in Kunming Mus musculus (mouse) assessed as inhibition of xylene-induced ear swelling at 200 mg/kg, po administered 1 hr prior to xylene challenge measured after 30 min relative to untreated control ChEMBL. No reference
Inhibition (functional) = 74.17 % Analgesic activity in Kunming Mus musculus (mouse) assessed as inhibition of acetic acid-induced writhing at 200 mg/kg, po administered 1 hr prior to acetic acid challenge measured for 15 min relative to untreated control 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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