Detailed information for compound 971985

Basic information

Technical information
  • TDR Targets ID: 971985
  • Name: (2S)-5,7-dihydroxy-2-[4-methoxy-3,5-bis(3-met hylbut-2-enyl)phenyl]chroman-4-one
  • MW: 422.513 | Formula: C26H30O5
  • H donors: 2 H acceptors: 3 LogP: 6.57 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(CC=C(C)C)cc(cc1CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
  • InChi: 1S/C26H30O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-7,10-13,23,27-28H,8-9,14H2,1-5H3/t23-/m0/s1
  • InChiKey: JHEBMTRMMJXPTM-QHCPKHFHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-5,7-dihydroxy-2-[4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-4-chromanone
  • ZINC04716496

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
Leishmania major heat shock protein 83-1 0.0967 1 1
Plasmodium vivax hypothetical protein, conserved 0.0197 0.1682 0.1673
Echinococcus granulosus X box binding protein 1 0.0348 0.3315 0.3307
Toxoplasma gondii DNA topoisomerase 2, putative 0.0197 0.1682 0.1673
Schistosoma mansoni endoplasmin 0.0967 1 1
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.0396 0.3835 0.3828
Trypanosoma brucei heat shock protein, putative 0.0967 1 1
Trypanosoma cruzi Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative 0.0197 0.1682 0.1673
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0396 0.3835 1
Leishmania major heat shock protein 83-1 0.0967 1 1
Schistosoma mansoni DNA topoisomerase II 0.0197 0.1682 0.1682
Brugia malayi beta-NAC-like protein 0.0042 0.0012 0.0012
Trichomonas vaginalis heat shock protein, putative 0.0967 1 1
Trypanosoma brucei heat shock protein 90, putative 0.0967 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0197 0.1682 0.1673
Plasmodium falciparum DNA topoisomerase 2 0.0197 0.1682 0.1673
Leishmania major heat shock protein 83-1 0.0967 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0197 0.1682 0.1673
Brugia malayi HSF-type DNA-binding domain containing protein 0.012 0.0849 0.0849
Schistosoma mansoni heat shock protein 0.0396 0.3835 0.3835
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0152 0.0152
Trypanosoma cruzi heat shock protein 85, putative 0.0967 1 1
Schistosoma mansoni heat shock protein 0.0967 1 1
Trypanosoma brucei Heat shock protein 83, putative 0.0967 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.0197 0.1682 0.1682
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0152 0.0141
Plasmodium vivax heat shock protein 86, putative 0.0967 1 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0197 0.1682 0.1673
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0197 0.1682 0.1673
Trypanosoma brucei heat shock protein, putative 0.0967 1 1
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.077 0.7873 0.787
Trichomonas vaginalis heat shock protein, putative 0.0396 0.3835 0.3828
Entamoeba histolytica 90 kDa heat shock protein, putative 0.0396 0.3835 0.3828
Entamoeba histolytica heat shock protein 90, putative 0.0967 1 1
Trypanosoma brucei heat shock protein, putative 0.0967 1 1
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.077 0.7873 1
Plasmodium falciparum DNA topoisomerase VI, b subunit, putative 0.0197 0.1682 0.1673
Brugia malayi Probable DNA topoisomerase II 0.0197 0.1682 0.1682
Leishmania major heat shock protein, putative 0.0396 0.3835 0.3828
Entamoeba histolytica DNA topoisomerase II, putative 0.0197 0.1682 0.1673
Leishmania major heat shock protein 83-1 0.0967 1 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0197 0.1682 0.1682
Leishmania major heat shock protein 83-1 0.0967 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0967 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.077 0.7873 0.787
Brugia malayi Hsp90 protein 0.0396 0.3835 0.3835
Trypanosoma brucei heat shock protein 90, putative 0.0967 1 1
Trichomonas vaginalis heat shock protein, putative 0.077 0.7873 0.787
Loa Loa (eye worm) TOPoisomerase family member 0.0197 0.1682 0.1682
Plasmodium falciparum DNA gyrase subunit B 0.0197 0.1682 0.1673
Loa Loa (eye worm) hypothetical protein 0.006 0.0206 0.0206
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.559 0.5585
Entamoeba histolytica heat shock protein 90, putative 0.0967 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0206 0.0206
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0197 0.1682 0.1673
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0197 0.1682 0.1673
Schistosoma mansoni endoplasmin 0.0967 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0152 0.0152
Entamoeba histolytica heat shock transcription factor, putative 0.012 0.0849 0.0839
Loa Loa (eye worm) heat shock protein 90 0.0967 1 1
Leishmania major heat shock protein 83-1 0.0967 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0152 0.0141
Chlamydia trachomatis DNA gyrase subunit B 0.0197 0.1682 0.5
Loa Loa (eye worm) heat shock protein 75 0.0396 0.3835 0.3835
Trichomonas vaginalis heat shock protein, putative 0.0593 0.5962 0.5958
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0152 0.0141
Leishmania major hypothetical protein, conserved 0.0197 0.1682 0.1673
Toxoplasma gondii heat shock protein 90, putative 0.0967 1 1
Treponema pallidum heat shock protein 90 0.077 0.7873 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0197 0.1682 0.1673
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.077 0.7873 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0197 0.1682 0.1673
Trypanosoma cruzi heat shock protein 85, putative 0.0967 1 1
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0197 0.1682 0.1673
Trypanosoma cruzi Heat shock protein 83, putative 0.0967 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0152 0.0141
Trichomonas vaginalis receptor histidine kinase, putative 0.0197 0.1682 0.1673
Loa Loa (eye worm) hypothetical protein 0.0197 0.1682 0.1682
Leishmania major heat shock protein 83-1 0.0967 1 1
Trypanosoma brucei heat shock protein, putative 0.0967 1 1
Trypanosoma cruzi heat shock protein, putative 0.0396 0.3835 0.3828
Trypanosoma cruzi heat shock protein 90, putative 0.057 0.572 0.5715
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0197 0.1682 0.1673
Leishmania major heat shock protein 83-1 0.0967 1 1
Leishmania major heat shock protein 83-1 0.0967 1 1
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.559 0.5585
Echinococcus granulosus endoplasmin 0.077 0.7873 0.787
Trypanosoma cruzi heat shock protein 85, putative 0.077 0.7873 0.787
Echinococcus granulosus neuropeptide s receptor 0.0558 0.559 0.5585
Schistosoma mansoni hypothetical protein 0.0348 0.3315 0.3315
Trichomonas vaginalis endoplasmin, putative 0.0593 0.5962 0.5958
Leishmania major heat shock protein 83-1 0.0967 1 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.1682 0.1682
Leishmania major heat shock protein 83-1 0.0967 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0967 1 1
Echinococcus granulosus heat shock protein 90 0.0967 1 1
Loa Loa (eye worm) endoplasmin 0.0967 1 1
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.0396 0.3835 0.3828
Brugia malayi MH2 domain containing protein 0.0144 0.1113 0.1113
Trichomonas vaginalis two component sensor and regulator histidine kinase bacteria, putative 0.0197 0.1682 0.1673
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0152 0.0152
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.077 0.7873 0.787
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0197 0.1682 0.1673
Echinococcus multilocularis heat shock protein 90 0.0967 1 1
Schistosoma mansoni transcription factor btf3 0.0042 0.0012 0.0012
Trypanosoma brucei Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative 0.0197 0.1682 0.1673
Echinococcus granulosus heat shock protein 90 0.077 0.7873 0.787
Mycobacterium ulcerans heat shock protein 90 0.077 0.7873 1
Leishmania major heat shock protein 83-1 0.0967 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0152 0.0152
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0197 0.1682 0.1673
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0197 0.1682 0.2791
Brugia malayi kinase, mitochondrial precursor 0.0197 0.1682 0.1682
Loa Loa (eye worm) ICD-1 protein 0.0042 0.0012 0.0012
Brugia malayi heat shock protein 90 0.0967 1 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.0197 0.1682 0.1673
Trichomonas vaginalis sensor histidine kinase, putative 0.0197 0.1682 0.1673
Toxoplasma gondii heat shock protein 75, putative 0.0396 0.3835 0.3828
Plasmodium falciparum endoplasmin, putative 0.0593 0.5962 0.5958
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0197 0.1682 0.2791
Entamoeba histolytica heat shock transcription factor, putative 0.012 0.0849 0.0839
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0206 0.0206
Plasmodium vivax heat shock protein, putative 0.0396 0.3835 0.3828
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0197 0.1682 0.1673
Leishmania major heat shock protein 83-1 0.0967 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0152 0.0152
Trypanosoma brucei DNA topoisomerase ii 0.0197 0.1682 0.1673
Entamoeba histolytica heat shock transcription factor, putative 0.012 0.0849 0.0839
Giardia lamblia Grp94/Hsp90 0.077 0.7873 0.7443
Schistosoma mansoni heat shock protein 0.0967 1 1
Trypanosoma brucei heat shock protein, putative 0.0967 1 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0197 0.1682 0.2791
Echinococcus multilocularis endoplasmin 0.077 0.7873 0.787
Trichomonas vaginalis mismatch repair protein Mlh1C (mutL homolog) 0.0197 0.1682 0.1673
Loa Loa (eye worm) hypothetical protein 0.012 0.0849 0.0849
Trypanosoma cruzi DNA topoisomerase II, putative 0.0197 0.1682 0.1673
Trypanosoma cruzi DNA topoisomerase II, putative 0.0197 0.1682 0.1673
Giardia lamblia Heat shock protein HSP 90-alpha 0.077 0.7873 0.7443
Leishmania major developmentally regulated phosphoprotein-like protein 0.0197 0.1682 0.1673
Trichomonas vaginalis receptor histidine kinase, putative 0.0197 0.1682 0.1673
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0197 0.1682 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1113 0.1113
Trichomonas vaginalis sensory transduction histidine kinase, putative 0.0197 0.1682 0.1673
Leishmania major heat shock protein 83-1 0.0967 1 1
Toxoplasma gondii heat shock protein HSP90 0.0967 1 1
Leishmania major heat shock protein 83-1 0.0967 1 1
Plasmodium vivax endoplasmin, putative 0.0967 1 1
Echinococcus multilocularis X box binding protein 1 0.0348 0.3315 0.3307
Plasmodium falciparum heat shock protein 90, putative 0.0396 0.3835 0.3828
Loa Loa (eye worm) hypothetical protein 0.0197 0.1682 0.1682
Giardia lamblia Heat shock protein HSP 90-alpha 0.0967 1 1
Trichomonas vaginalis heat shock protein, putative 0.077 0.7873 0.787
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0197 0.1682 0.1673
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1113 0.1113
Toxoplasma gondii Hsp90 domain-containing protein 0.0396 0.3835 0.3828
Trypanosoma brucei heat shock protein, putative 0.0967 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0206 0.0206
Leishmania major heat shock protein 83-1 0.0967 1 1
Trypanosoma brucei heat shock protein 84, putative 0.0396 0.3835 0.3828
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.559 0.5585
Echinococcus multilocularis heat shock protein 0.0967 1 1
Plasmodium vivax DNA topoisomerase II, putative 0.0197 0.1682 0.1673
Trypanosoma brucei heat shock protein, putative 0.0967 1 1
Trypanosoma brucei heat shock protein, putative 0.0967 1 1
Leishmania major heat shock protein 83-1 0.0967 1 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0197 0.1682 0.1673
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0197 0.1682 0.1673
Plasmodium falciparum heat shock protein 90 0.0967 1 1
Plasmodium vivax heat shock protein 90, putative 0.0396 0.3835 0.3828
Echinococcus multilocularis heat shock protein 90 0.077 0.7873 0.787
Plasmodium falciparum heat shock protein 90, putative 0.0396 0.3835 0.3828
Echinococcus granulosus heat shock protein 0.0967 1 1
Chlamydia trachomatis DNA gyrase subunit B 0.0197 0.1682 0.5
Leishmania major mitochondrial DNA topoisomerase II 0.0197 0.1682 0.1673
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0197 0.1682 0.1673
Trichomonas vaginalis heat shock protein, putative 0.077 0.7873 0.787
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0197 0.1682 0.1682
Leishmania major DNA topoisomerase ii 0.0197 0.1682 0.1673
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.077 0.7873 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 26.3 uM Inhibition of human recombinant PTP1B ChEMBL. 17125223

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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