Detailed information for compound 1590166

Basic information

Technical information
  • TDR Targets ID: 1590166
  • Name: 3,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl) -1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocycl openta[a]phenanthrene-10-carbaldehyde
  • MW: 398.492 | Formula: C24H30O5
  • H donors: 2 H acceptors: 4 LogP: 1.61 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=CC12CCC(C=C1CCC1C2CCC2(C1(O)CCC2c1ccc(=O)oc1)C)O
  • InChi: 1S/C24H30O5/c1-22-9-7-19-20(4-3-16-12-17(26)6-10-23(16,19)14-25)24(22,28)11-8-18(22)15-2-5-21(27)29-13-15/h2,5,12-14,17-20,26,28H,3-4,6-11H2,1H3
  • InChiKey: XMFOZWPYGNDNKK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3,14-dihydroxy-13-methyl-17-(6-oxo-3-pyranyl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxaldehyde
  • 3,14-dihydroxy-17-(6-ketopyran-3-yl)-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
  • NSC135036
  • Neuro_000065
  • Scillaglaucosidin
  • NCI60_000786

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 PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Giardia lamblia GTOR 0.0348 0.0867 0.5
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.067 0.3031 0.268
Trypanosoma cruzi hypothetical protein, conserved 0.0582 0.2439 0.8027
Loa Loa (eye worm) phosphatidylinositol 3 0.0417 0.1329 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0417 0.1329 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0348 0.0867 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.067 0.3031 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0348 0.0867 0.2789
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.029 0.0479 0.3608
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0348 0.0867 0.152
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0348 0.0867 0.0407
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Toxoplasma gondii FATC domain-containing protein 0.029 0.0479 0.5528
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.067 0.3031 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0417 0.1329 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.067 0.3031 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1708 1 1
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.029 0.0479 0.3608
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.067 0.3031 0.268
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0348 0.0867 1
Entamoeba histolytica hypothetical protein 0.029 0.0479 0.3025
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0348 0.0867 0.152
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0417 0.1329 0.2284
Trichomonas vaginalis PIKK family atypical protein kinase 0.0265 0.0311 0.2342
Loa Loa (eye worm) phosphatidylinositol 3 0.0348 0.0867 0.6526
Loa Loa (eye worm) hypothetical protein 0.0223 0.003 0.0229
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.067 0.3031 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0348 0.0867 0.2789
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.029 0.0479 0.1497
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0348 0.0867 0.6526
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0348 0.0867 0.2789
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0348 0.0867 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0867 0.6526
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0348 0.0867 0.0407
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0348 0.0867 0.6526
Toxoplasma gondii target of rapamycin (TOR), putative 0.0348 0.0867 1
Leishmania major hypothetical protein, conserved 0.0649 0.2888 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -8.646 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -8.414 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -8.403 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -8.358 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -8.206 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -7.786 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -7.568 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -7 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the P388 Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -6.901 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

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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