Detailed information for compound 306925

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.417 | Formula: C20H26O6
  • H donors: 0 H acceptors: 1 LogP: 2.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@@H]1O[C@@]2(CC[C@@H]3C1(CCCC3)OO2)c1ccc(cc1)COC(=O)C
  • InChi: 1S/C20H26O6/c1-14(21)23-13-15-6-8-17(9-7-15)20-12-10-16-5-3-4-11-19(16,25-26-20)18(22-2)24-20/h6-9,16,18H,3-5,10-13H2,1-2H3/t16-,18-,19?,20-/m1/s1
  • InChiKey: FGFMXJTULHPRPY-DNJPBYLQSA-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
Loa Loa (eye worm) hypothetical protein 0.00436989 0.00325677 0.00325677
Mycobacterium ulcerans hydrolase 0.00532231 0.00453808 0.582768
Brugia malayi Matrixin family protein 0.00436989 0.00325677 0.00325677
Chlamydia trachomatis DNA topoisomerase I 0.00297487 0.00137999 1
Schistosoma mansoni DNA topoisomerase type I 0.745261 1 1
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.00245905 0.000686055 0.000686055
Loa Loa (eye worm) matrixin family protein 0.0096922 0.010417 0.010417
Echinococcus multilocularis Multi antimicrobial extrusion protein MatE 0.00821697 0.00843235 0.00843235
Schistosoma mansoni DNA topoisomerase type I 0.553223 0.741645 0.741645
Loa Loa (eye worm) DNA topoisomerase I 0.745261 1 1
Leishmania major hypothetical protein, conserved 0.00910612 0.00962855 0.0129827
Schistosoma mansoni single-minded 0.00946201 0.0101073 0.0101073
Treponema pallidum DNA topoisomerase I (topA) 0.00297487 0.00137999 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.00250594 0.000749128 0.00101009
Echinococcus granulosus DNA topoisomerase 3 alpha 0.00297487 0.00137999 0.00137999
Trypanosoma cruzi DNA topoisomerase IA, putative 0.00297487 0.00137999 0.00186072
Trypanosoma brucei membrane transporter protein, putative 0.00910612 0.00962855 0.0129827
Loa Loa (eye worm) matrix metalloproteinase 0.00436989 0.00325677 0.00325677
Loa Loa (eye worm) hypothetical protein 0.00436989 0.00325677 0.00325677
Trypanosoma brucei DNA topoisomerase III, putative 0.00297487 0.00137999 0.00186072
Loa Loa (eye worm) DNA topoisomerase III 0.00297487 0.00137999 0.00137999
Leishmania major protein kinase, putative 0.00250594 0.000749128 0.00101009
Echinococcus granulosus multidrug and toxin extrusion protein 2 0.00910612 0.00962855 0.00962855
Onchocerca volvulus 0.00436989 0.00325677 0.312639
Brugia malayi Matrixin family protein 0.010566 0.0115926 0.0115926
Plasmodium falciparum topoisomerase I 0.745261 1 1
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.00250594 0.000749128 0.00101009
Trypanosoma cruzi DNA topoisomerase IA, putative 0.00297487 0.00137999 0.00186072
Onchocerca volvulus 0.00700296 0.0067991 0.652691
Loa Loa (eye worm) hypothetical protein 0.0317441 0.0400842 0.0400842
Trypanosoma brucei membrane transporter protein, putative 0.00910612 0.00962855 0.0129827
Onchocerca volvulus 0.00619612 0.00571364 0.548491
Trypanosoma brucei MATE efflux family protein, putative 0.00910612 0.00962855 0.0129827
Loa Loa (eye worm) hypothetical protein 0.00245905 0.000686055 0.000686055
Trypanosoma cruzi hypothetical protein, conserved 0.00910612 0.00962855 0.0129827
Trypanosoma cruzi DNA topoisomerase III, putative 0.00297487 0.00137999 0.00186072
Schistosoma mansoni prokaryotic DNA topoisomerase 0.00297487 0.00137999 0.00137999
Trypanosoma cruzi hypothetical protein, conserved 0.00910612 0.00962855 0.0129827
Onchocerca volvulus 0.00245905 0.000686055 0.065859
Mycobacterium leprae PROBABLE HYDROLASE 0.00532231 0.00453808 1
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.00297487 0.00137999 1
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.00245905 0.000686055 0.000686055
Onchocerca volvulus Matrix metalloproteinase homolog 0.0096922 0.010417 1
Trypanosoma brucei membrane transporter protein, putative 0.00910612 0.00962855 0.0129827
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.00245905 0.000686055 0.000925046
Leishmania major DNA topoisomerase 1A 0.00297487 0.00137999 0.00186072
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.00250594 0.000749128 0.00101009
Brugia malayi hypoxia-induced factor 1 0.0292851 0.0367759 0.0367759
Echinococcus multilocularis 0.0513179 0.0664174 0.0664174
Giardia lamblia DNA topoisomerase III 0.00297487 0.00137999 1
Brugia malayi PAS domain containing protein 0.00946201 0.0101073 0.0101073
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA 0.00297487 0.00137999 0.5
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.00250594 0.000749128 0.00101009
Echinococcus multilocularis multidrug and toxin extrusion protein 2 0.00910612 0.00962855 0.00962855
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.00245905 0.000686055 0.000686055
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.00297487 0.00137999 1
Onchocerca volvulus Matrilysin homolog 0.00436989 0.00325677 0.312639
Leishmania major protein kinase, putative 0.00250594 0.000749128 0.00101009
Leishmania major DNA topoisomerase type IB small subunit 0.285606 0.381613 0.514549
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.285606 0.381613 0.514549
Echinococcus multilocularis DNA topoisomerase 1 0.745261 1 1
Schistosoma mansoni hypothetical protein 0.00619612 0.00571364 0.00571364
Toxoplasma gondii DNA topoisomerase I, putative 0.745261 1 1
Entamoeba histolytica DNA topoisomerase III, putative 0.00297487 0.00137999 1
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.00297487 0.00137999 0.180149
Trypanosoma cruzi hypothetical protein, conserved 0.00910612 0.00962855 0.0129827
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.00436989 0.00325677 0.00325677
Echinococcus granulosus single minded 2 0.00700296 0.0067991 0.0067991
Brugia malayi bHLH-PAS transcription factor 0.00700296 0.0067991 0.0067991
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0225094 0.0276604 0.0276604
Echinococcus multilocularis transfer RNA-Lys 0.00700296 0.0067991 0.0067991
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0158883 0.0187529 0.0187529
Echinococcus multilocularis aryl hydrocarbon receptor 0.00245905 0.000686055 0.000686055
Loa Loa (eye worm) hypoxia-induced factor 1 0.0292851 0.0367759 0.0367759
Brugia malayi DNA topoisomerase III 0.00297487 0.00137999 0.00137999
Echinococcus granulosus DNA topoisomerase 1 0.745261 1 1
Loa Loa (eye worm) matrixin family protein 0.010566 0.0115926 0.0115926
Schistosoma mansoni DNA topoisomerase type I 0.553223 0.741645 0.741645
Leishmania major hypothetical protein, conserved 0.00910612 0.00962855 0.0129827
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.00532231 0.00453808 0.00453808
Echinococcus granulosus aryl hydrocarbon receptor 0.00245905 0.000686055 0.000686055
Trypanosoma brucei DNA topoisomerase IA, putative 0.00297487 0.00137999 0.00186072
Brugia malayi Matrixin family protein 0.00436989 0.00325677 0.00325677
Brugia malayi Hemopexin family protein 0.00619612 0.00571364 0.00571364
Loa Loa (eye worm) hypothetical protein 0.00436989 0.00325677 0.00325677
Brugia malayi Matrixin family protein 0.00436989 0.00325677 0.00325677
Brugia malayi Matrixin family protein 0.00436989 0.00325677 0.00325677
Plasmodium vivax topoisomerase I, putative 0.745261 1 1
Leishmania major DNA topoisomerase IB, large subunit 0.553223 0.741645 1
Schistosoma mansoni serine/threonine protein kinase 0.0225094 0.0276604 0.0276604
Trypanosoma cruzi DNA topoisomerase III, putative 0.00297487 0.00137999 0.00186072
Schistosoma mansoni multidrug resistance protein 0.00910612 0.00962855 0.00962855
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.00245905 0.000686055 0.000925046
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.553223 0.741645 1
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.285606 0.381613 0.514549
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.00532231 0.00453808 0.5
Mycobacterium ulcerans putative regulatory protein 0.00700296 0.0067991 1
Loa Loa (eye worm) hypothetical protein 0.00532231 0.00453808 0.00453808
Echinococcus multilocularis rho GTPase activating protein 20 0.00297487 0.00137999 0.00137999
Toxoplasma gondii DNA topoisomerase family protein 0.00297487 0.00137999 0.00137999
Onchocerca volvulus Matrilysin homolog 0.0096922 0.010417 1
Trypanosoma cruzi membrane transporter protein, putative 0.00910612 0.00962855 0.0129827
Trypanosoma cruzi hypothetical protein, conserved 0.00910612 0.00962855 0.0129827
Brugia malayi DNA topoisomerase I 0.745261 1 1
Brugia malayi hypothetical protein 0.0317441 0.0400842 0.0400842
Schistosoma mansoni aryl hydrocarbon receptor 0.00946201 0.0101073 0.0101073
Trypanosoma cruzi hypothetical protein, conserved 0.00910612 0.00962855 0.0129827
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.553223 0.741645 1
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.00245905 0.000686055 0.000925046
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0158883 0.0187529 0.0187529
Leishmania major DNA topoisomerase III, putative 0.00297487 0.00137999 0.00186072
Brugia malayi Protein kinase domain containing protein 0.0225094 0.0276604 0.0276604

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 44 nM In vitro antimalarial activity in chloroquine sensitive Plasmodium falciparum (NF54) ChEMBL. 9526568
IC50 (functional) = 44 nM In vitro antimalarial activity in chloroquine sensitive Plasmodium falciparum (NF54) ChEMBL. 9526568

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 9526568

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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