Detailed information for compound 971839

Basic information

Technical information
  • TDR Targets ID: 971839
  • Name: (1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-17-[(2S, 5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2 -yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,1 2,13,15,16,17-dodecahydro-1H-cyclopenta[a]phe nanthrene-1,3,12-triol
  • MW: 492.731 | Formula: C30H52O5
  • H donors: 4 H acceptors: 4 LogP: 4.93 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1C[C@@H]2[C@@]3(C)[C@H](O)C[C@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C)(C)C)O
  • InChi: 1S/C30H52O5/c1-25(2)19-10-13-27(5)20(30(19,8)22(33)16-21(25)32)15-18(31)24-17(9-12-28(24,27)6)29(7)14-11-23(35-29)26(3,4)34/h17-24,31-34H,9-16H2,1-8H3/t17-,18+,19-,20-,21+,22+,23+,24-,27+,28+,29-,30-/m0/s1
  • InChiKey: ZDMWPLUKUXQVLI-XVFMUMENSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-17-[(2S,5R)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,12-triol
  • (1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-17-[(2S,5R)-5-(1-hydroxy-1-methylethyl)-2-methyl-2-tetrahydrofuranyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,12-triol
  • (1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-oxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,12-triol

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
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.009 0.0166
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 0.4522 0.3659
Schistosoma mansoni hypothetical protein 0.0186 0.2757 0.2757
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.009 0.0166
Loa Loa (eye worm) hypothetical protein 0.0071 0.0882 0.1608
Onchocerca volvulus 0.0238 0.3612 1
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0059 0.009
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 0.4522 0.3659
Echinococcus multilocularis dihydrofolate reductase 0.035 0.5432 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.021 0.021
Brugia malayi Bromodomain containing protein 0.0039 0.0349 0.0415
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.0239 0.3621 0.3483
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.063 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 0.4522 0.3659
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.031 0.0571
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0254 0.3871 0.7122
Toxoplasma gondii preprocathepsin c precursor, putative 0.063 1 1
Brugia malayi Dihydrofolate reductase 0.035 0.5432 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0192 0.0354
Schistosoma mansoni hypothetical protein 0.0186 0.2757 0.2757
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0294 0.4522 0.5
Brugia malayi Pre-SET motif family protein 0.003 0.021 0.0153
Brugia malayi Pre-SET motif family protein 0.0209 0.3139 0.5677
Treponema pallidum fructose-bisphosphate aldolase 0.0294 0.4522 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0294 0.4522 0.1413
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0134 0.1904 0.5
Echinococcus granulosus dihydrofolate reductase 0.035 0.5432 1
Brugia malayi dihydrofolate reductase family protein 0.035 0.5432 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0047 0.049 0.049
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.0701 0.129
Loa Loa (eye worm) hypothetical protein 0.0047 0.049 0.0886
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0134 0.1904 0.5
Brugia malayi follicle stimulating hormone receptor 0.0254 0.3871 0.7057
Loa Loa (eye worm) dihydrofolate reductase 0.035 0.5432 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.031 0.0571
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.021 0.0387
Plasmodium falciparum dipeptidyl aminopeptidase 3 0.0239 0.3621 0.212
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 0.4522 0.3659
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.063 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0134 0.1904 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.035 0.5432 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0421 0.0757
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.0701 0.129
Schistosoma mansoni zinc finger protein 0.002 0.0041 0.0041
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.063 1 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.009 0.009
Brugia malayi Bromodomain containing protein 0.0075 0.0952 0.1552
Chlamydia trachomatis dihydrofolate reductase 0.035 0.5432 0.5
Toxoplasma gondii cathepsin CPC2 0.0239 0.3621 0.3483
Schistosoma mansoni dihydrofolate reductase 0.035 0.5432 0.5432
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0047 0.049 0.049
Echinococcus multilocularis zinc finger protein 0.002 0.0041 0.0076
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.063 1 1
Toxoplasma gondii cathepsin CPC1 0.063 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 0.4522 0.3659
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0134 0.1904 0.173
Schistosoma mansoni bromodomain containing protein 0.0064 0.076 0.076
Schistosoma mansoni hypothetical protein 0.0021 0.0059 0.0059
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.063 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.3139 0.5772
Echinococcus granulosus zinc finger protein 0.002 0.0041 0.0076
Echinococcus granulosus geminin 0.0186 0.2757 0.5076
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0391 0.6099 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 0.4522 0.3659
Echinococcus multilocularis geminin 0.0186 0.2757 0.5076
Loa Loa (eye worm) hypothetical protein 0.0039 0.035 0.0627
Loa Loa (eye worm) hypothetical protein 0.0041 0.0389 0.0699
Echinococcus granulosus histone lysine methyltransferase setb 0.0047 0.049 0.0903
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0047 0.049 0.0903
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.035 0.5432 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0294 0.4522 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 0.4522 0.3659
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0134 0.1904 0.173
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.021 0.021
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 0.4522 0.3659
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.035 0.5432 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 ug ml-1 Cytotoxicity against human A549 cells after 3 days by crystal violet staining ChEMBL. 14695802
IC50 (functional) > 10 ug ml-1 Cytotoxicity against human HT-29 cells after 3 days by crystal violet staining ChEMBL. 14695802

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 14695802

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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