Detailed information for compound 1770412

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.594 | Formula: C26H40O3
  • H donors: 0 H acceptors: 1 LogP: 8.43 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)C(=O)O[C@H]1CCC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C
  • InChi: 1S/C26H40O3/c1-18(2)9-6-10-19(3)22-14-15-23-24(13-8-16-26(22,23)4)29-25(27)20-11-7-12-21(17-20)28-5/h7,11-12,17-19,22-24H,6,8-10,13-16H2,1-5H3/t19-,22-,23+,24+,26-/m1/s1
  • InChiKey: FKOUZZAFURKGGE-PRPRSFIFSA-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
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.2564 0.5831 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0073 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0073 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4345 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.2564 0.5831 1
Mycobacterium tuberculosis Conserved protein 0.0073 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0073 0 0.5
Loa Loa (eye worm) hypothetical protein 0.4345 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1854 0.4169 0.4169
Trichomonas vaginalis conserved hypothetical protein 0.0073 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0073 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4271 0.9828 0.9828
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1854 0.4169 0.4169
Trichomonas vaginalis conserved hypothetical protein 0.0073 0 0.5
Plasmodium vivax phosphoglycerate mutase, putative 0.0073 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4271 0.9828 0.9828
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0073 0 0.5
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0073 0 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0073 0 0.5
Toxoplasma gondii phosphoglycerate mutase 0.0073 0 0.5
Brugia malayi UBASH3A protein homolog 0.0073 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0073 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2491 0.566 0.566
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1854 0.4169 0.4169
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4345 1 1
Brugia malayi phosphoglycerate mutase family protein 0.0073 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0073 0 0.5
Plasmodium falciparum phosphoglucomutase-2 0.0073 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0073 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0073 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0073 0 0.5
Giardia lamblia Hypothetical protein 0.2564 0.5831 0.5
Plasmodium falciparum phosphoglycerate mutase, putative 0.0073 0 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0073 0 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.4345 1 1
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0073 0 0.5
Mycobacterium ulcerans hypothetical protein 0.2564 0.5831 1
Brugia malayi phosphoglycerate mutase family protein 0.0073 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.4271 0.9828 0.9828
Plasmodium vivax phosphoglucomutase-2, putative 0.0073 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0073 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0073 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0073 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4345 1 1
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0073 0 0.5
Onchocerca volvulus 0.4345 1 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0073 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1854 0.4169 0.4169
Schistosoma mansoni 6-phosphofructokinase 0.4345 1 1
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0073 0 0.5
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0073 0 0.5
Mycobacterium leprae probable isochorismate synthase EntC 0.0073 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4271 0.9828 0.9828
Mycobacterium leprae conserved hypothetical protein 0.0073 0 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0073 0 0.5
Loa Loa (eye worm) hypothetical protein 0.4271 0.9828 0.9828
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4345 1 1
Mycobacterium leprae Possible phosphoglycerate mutase 0.0073 0 0.5
Giardia lamblia Hypothetical protein 0.2564 0.5831 0.5
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0073 0 0.5
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0073 0 0.5
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0073 0 0.5
Treponema pallidum phosphoglyceromutase 0.0073 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) > 100 uM Binding affinity to human VDR by fluorescence polarization assay ChEMBL. 24900716
FC (binding) = 1.3 Activation of VDR in mouse C3H10T1/2 cells assessed as upregulation of Cyp24A1 mRNA expression at 5 uM after 24 hrs by RT-PCR analysis relative to DMSO-treated control ChEMBL. 24900716

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

1 literature reference was collected for this gene.

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