Detailed information for compound 1797385

Basic information

Technical information
  • TDR Targets ID: 1797385
  • Name: Spectrum_000616
  • MW: 484.538 | Formula: C27H32O8
  • H donors: 1 H acceptors: 4 LogP: 1.77 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C[C@@H]1[C@]2(C)C(=O)C3C(C1(C)C)(O)OC1(C2CC[C@@]2(C1=CC(=O)O[C@H]2c1ccoc1)C)C3
  • InChi: 1S/C27H32O8/c1-23(2)17(10-19(28)32-5)25(4)16-6-8-24(3)18(11-20(29)34-22(24)14-7-9-33-13-14)26(16)12-15(21(25)30)27(23,31)35-26/h7,9,11,13,15-17,22,31H,6,8,10,12H2,1-5H3/t15?,16?,17-,22-,24+,25+,26?,27?/m0/s1
  • InChiKey: URGZBBCARSDFSL-PTRNVCADSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • SPECTRUM100105
  • SpecPlus_000636
  • Spectrum3_000036
  • Spectrum2_000639
  • KBio1_001676
  • Spectrum4_001318
  • Spectrum5_000135
  • SPBio_000638
  • DivK1c_006732
  • KBio2_001096
  • KBio2_003664
  • KBioGR_001755
  • KBio2_006232
  • KBio3_000871
  • KBioSS_001096
  • BSPBio_001731

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
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0018 0.0581 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.2517 1
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0581 0.0804
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0017 0.0506 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.2517 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0017 0.052 0.072
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0025 0.1016 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.7226 1
Loa Loa (eye worm) CYP4Cod1 0.0015 0.0357 0.0494
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0357 0.0494
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0581 0.1037
Brugia malayi MH2 domain containing protein 0.0125 0.7226 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1767 0.6789
Onchocerca volvulus 0.0017 0.0506 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0017 0.0506 0.0506
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0017 0.0506 0.0506
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0581 0.0581
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.0581 0.1706
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0581 0.0581
Brugia malayi nuclear receptor NHR-88 0.0017 0.0506 0.0701
Leishmania major DNA polymerase eta, putative 0.0017 0.052 0.2478
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0017 0.0506 0.0701
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0017 0.0506 0.0701
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0017 0.0506 0.0701
Schistosoma mansoni thyroid hormone receptor 0.0017 0.0506 0.0506
Brugia malayi polk-prov protein 0.0038 0.1767 0.2446
Schistosoma mansoni steroid hormone receptor ad4bp 0.0017 0.0506 0.0506
Trypanosoma brucei DNA polymerase IV, putative 0.005 0.2517 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0581 0.1706
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0017 0.052 0.052
Mycobacterium ulcerans DNA polymerase IV 0.005 0.2517 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0506 0.0701
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0017 0.0506 0.0506
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.2517 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0017 0.0506 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.2517 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0017 0.0506 0.0701
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0017 0.0506 0.0506
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0017 0.0506 0.0701
Trypanosoma brucei DNA polymerase eta, putative 0.0017 0.052 0.1445
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0017 0.0506 0.0701
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 0.2517 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0091 0.0126
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0017 0.0506 0.0701
Echinococcus granulosus dna polymerase kappa 0.005 0.2517 0.2517
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.2517 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.2517 1
Schistosoma mansoni hypothetical protein 0.017 1 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0017 0.052 0.052
Trypanosoma brucei DNA polymerase IV, putative 0.005 0.2517 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 0.2517 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0506 0.0701
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0017 0.0506 0.0506
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.0581 0.0804
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0017 0.0506 0.0506
Echinococcus multilocularis dna polymerase kappa 0.005 0.2517 0.2517
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0581 0.0581
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0678 0.2122
Onchocerca volvulus Bile acid receptor homolog 0.0017 0.0506 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0581 0.0581
Echinococcus multilocularis ecdysone induced protein 78C 0.0017 0.0506 0.0506
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0017 0.0506 0.0701
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0017 0.0506 0.0701
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.2517 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0017 0.0506 0.0506
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0017 0.0506 0.0506
Brugia malayi ecdysteroid receptor 0.0017 0.0506 0.0701
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0017 0.0506 0.0506
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0581 0.0581
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0025 0.1016 1
Schistosoma mansoni hypothetical protein 0.017 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0017 0.0506 0.0701
Brugia malayi Nuclear hormone receptor-like 1 0.0017 0.0506 0.0701
Echinococcus multilocularis dna polymerase eta 0.0017 0.052 0.052
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0.0581 0.1226
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.7226 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0025 0.1016 0.3568
Echinococcus granulosus dna polymerase eta 0.0017 0.052 0.052
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.2517 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0581 0.0581
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0017 0.0506 0.0701
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0017 0.0506 0.0506
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0017 0.0506 0.0506
Loa Loa (eye worm) hypothetical protein 0.0017 0.0506 0.0701
Schistosoma mansoni coup transcription factor 0.0017 0.0506 0.0506
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.0581 1
Schistosoma mansoni RAR-like nuclear receptor 0.0017 0.0506 0.0506
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0017 0.0506 0.0701
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.2022 0.7878
Loa Loa (eye worm) hypothetical protein 0.0017 0.0506 0.0701
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 0.2517 1
Echinococcus multilocularis geminin 0.017 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0678 0.2122
Echinococcus multilocularis FTZ F1 alpha 0.0017 0.0506 0.0506
Trypanosoma brucei cytochrome P450, putative 0.0015 0.0357 0.0746
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0017 0.0506 0.0506
Schistosoma mansoni retinoic acid receptor RXR 0.0017 0.0506 0.0506
Brugia malayi Steroid receptor seven-up type 2 0.0017 0.0506 0.0701
Brugia malayi ImpB/MucB/SamB family protein 0.0017 0.052 0.072
Loa Loa (eye worm) hypothetical protein 0.0017 0.0506 0.0701
Giardia lamblia DINP protein human, muc B family 0.0025 0.1016 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0017 0.0506 0.0701
Loa Loa (eye worm) hypothetical protein 0.0017 0.0506 0.0701
Mycobacterium ulcerans DNA polymerase IV 0.005 0.2517 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.2517 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0017 0.0506 0.0506
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0357 0.0494
Trypanosoma cruzi DNA polymerase eta, putative 0.0017 0.052 0.0756
Brugia malayi photoreceptor-specific nuclear receptor 0.0017 0.0506 0.0701
Loa Loa (eye worm) hypothetical protein 0.0038 0.1767 0.2446
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0017 0.0506 0.0506
Schistosoma mansoni DNA polymerase eta 0.0017 0.052 0.052
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0017 0.0506 0.0506
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0581 0.3401
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0017 0.0506 0.0506
Trichomonas vaginalis DNA polymerase eta, putative 0.005 0.2517 0.5
Brugia malayi nuclear hormone receptor 0.0017 0.0506 0.0701
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0017 0.0506 0.0701
Echinococcus granulosus ecdysone induced protein 78C 0.0017 0.0506 0.0506
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1767 0.6789
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0017 0.0506 0.0506
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0678 0.2122
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0017 0.0506 0.0506
Loa Loa (eye worm) hypothetical protein 0.0017 0.052 0.072
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0.0581 0.5
Schistosoma mansoni nuclear hormone receptor 0.0017 0.0506 0.0506
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 0.2517 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0581 0.0581
Brugia malayi Cytochrome P450 family protein 0.0015 0.0357 0.0494
Loa Loa (eye worm) hypothetical protein 0.0017 0.0506 0.0701
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0017 0.0506 0.0506
Echinococcus granulosus FTZ F1 alpha 0.0017 0.0506 0.0506
Trypanosoma brucei unspecified product 0.0042 0.2022 0.7878
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0017 0.0506 0.0701
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0017 0.0506 0.0701
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.0581 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0017 0.052 0.052
Brugia malayi Cytochrome P450 family protein 0.0015 0.0357 0.0494
Brugia malayi ImpB/MucB/SamB family protein 0.0017 0.052 0.072
Leishmania major DNA polymerase kappa, putative 0.0025 0.1016 1
Brugia malayi steroid hormone receptor 0.0017 0.0506 0.0701
Entamoeba histolytica deoxycytidyl transferase, putative 0.0017 0.052 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0017 0.0506 0.0701
Echinococcus multilocularis thyroid hormone receptor alpha 0.0017 0.0506 0.0506
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0017 0.052 0.052
Loa Loa (eye worm) hypothetical protein 0.0017 0.0506 0.0701
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.0581 0.1037
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0017 0.0506 0.0701
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.005 0.2517 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0017 0.0506 0.0701
Loa Loa (eye worm) steroid hormone receptor 0.0017 0.0506 0.0701
Schistosoma mansoni thyroid hormone receptor 0.0017 0.0506 0.0506
Brugia malayi isocitrate dehydrogenase 0.0018 0.0581 0.0804
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0017 0.0506 0.0701

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 28.53902045 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Inhibition (ADMET) = 49.61733633 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415

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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