Detailed information for compound 1788164

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.461 | Formula: C21H30O4
  • H donors: 1 H acceptors: 2 LogP: 4.79 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)C(=O)OC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC[C@@H]2O)C
  • InChi: 1S/C21H30O4/c1-14(13-25-20(23)15-6-4-7-16(12-15)24-3)17-9-10-18-19(22)8-5-11-21(17,18)2/h4,6-7,12,14,17-19,22H,5,8-11,13H2,1-3H3/t14-,17-,18+,19+,21-/m1/s1
  • InChiKey: CKILNDUESMTOPR-YAJUCGGBSA-N  

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
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0073 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4345 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1854 0.4169 0.4169
Toxoplasma gondii phosphoglycerate mutase family protein 0.0073 0 0.5
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0073 0 0.5
Schistosoma mansoni 6-phosphofructokinase 0.4345 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4345 1 1
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0073 0 0.5
Giardia lamblia Hypothetical protein 0.2564 0.5831 0.5
Onchocerca volvulus 0.4345 1 1
Loa Loa (eye worm) hypothetical protein 0.4345 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1854 0.4169 0.4169
Mycobacterium tuberculosis Conserved hypothetical protein 0.0073 0 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.2564 0.5831 1
Mycobacterium leprae conserved hypothetical protein 0.0073 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4271 0.9828 0.9828
Toxoplasma gondii phosphoglycerate mutase family protein 0.0073 0 0.5
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0073 0 0.5
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0073 0 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0073 0 0.5
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0073 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0073 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.4271 0.9828 0.9828
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0073 0 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.2564 0.5831 1
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0073 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0073 0 0.5
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0073 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4271 0.9828 0.9828
Mycobacterium tuberculosis Conserved protein 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
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0073 0 0.5
Plasmodium falciparum phosphoglucomutase-2 0.0073 0 0.5
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0073 0 0.5
Plasmodium vivax phosphoglycerate mutase, putative 0.0073 0 0.5
Loa Loa (eye worm) hypothetical protein 0.4271 0.9828 0.9828
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4271 0.9828 0.9828
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0073 0 0.5
Plasmodium falciparum phosphoglycerate mutase, putative 0.0073 0 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0073 0 0.5
Toxoplasma gondii phosphoglycerate mutase 0.0073 0 0.5
Plasmodium vivax phosphoglucomutase-2, putative 0.0073 0 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0073 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2491 0.566 0.566
Toxoplasma gondii phosphoglycerate mutase family protein 0.0073 0 0.5
Brugia malayi phosphoglycerate mutase family protein 0.0073 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4345 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0073 0 0.5
Treponema pallidum phosphoglyceromutase 0.0073 0 0.5
Mycobacterium ulcerans hypothetical protein 0.2564 0.5831 1
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-1-like protein 0.1854 0.4169 0.4169
Mycobacterium leprae conserved hypothetical protein 0.0073 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0073 0 0.5
Brugia malayi UBASH3A protein homolog 0.0073 0 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.4345 1 1
Mycobacterium leprae Possible phosphoglycerate mutase 0.0073 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0073 0 0.5
Brugia malayi phosphoglycerate mutase family protein 0.0073 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4345 1 1
Mycobacterium leprae probable isochorismate synthase EntC 0.0073 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0073 0 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 23.7 uM Growth inhibition of human HT-29 cells after 72 hrs by MTS-PMS assay ChEMBL. 23972439

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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