Detailed information for compound 1779259

Basic information

Technical information
  • TDR Targets ID: 1779259
  • Name: (4bR,8aR)-4b-(hydroxymethyl)-8,8-dimethyl-2-p ropan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren -3-ol
  • MW: 302.451 | Formula: C20H30O2
  • H donors: 2 H acceptors: 2 LogP: 5.31 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@]12CCCC([C@H]2CCc2c1cc(O)c(c2)C(C)C)(C)C
  • InChi: 1S/C20H30O2/c1-13(2)15-10-14-6-7-18-19(3,4)8-5-9-20(18,12-21)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,20+/m1/s1
  • InChiKey: NKGGFTFDYGTUSL-QUCCMNQESA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4bR,8aR)-4b-(hydroxymethyl)-2-isopropyl-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
  • (4bR,8aR)-2-isopropyl-8,8-dimethyl-4b-methylol-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

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 nuclear receptor 2DBD gamma 0.0011 0.0038 0.0057
Schistosoma mansoni glutaminase 0.0306 0.2056 0.2152
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0038 0.0055
Echinococcus granulosus c src tyrosine kinase 0.001 0.0026 0.0038
Loa Loa (eye worm) hypothetical protein 0.0011 0.0038 0.0055
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.094 0.6407 1
Schistosoma mansoni tyrosine kinase 0.001 0.0026 0.0027
Leishmania major carbonic anhydrase-like protein 0.0975 0.6648 0.6924
Schistosoma mansoni coup transcription factor 0.0011 0.0038 0.0039
Schistosoma mansoni carbonic anhydrase 0.043 0.2907 0.3042
Echinococcus granulosus carbonic anhydrase II 0.0975 0.6648 1
Brugia malayi ecdysteroid receptor 0.0011 0.0038 0.0055
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0006 0.0001 0.0001
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0228 0.1524 0.2252
Schistosoma mansoni tyrosine kinase 0.001 0.0026 0.0027
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.001 0.0026 0.0038
Schistosoma mansoni hypothetical protein 0.043 0.2907 0.3042
Loa Loa (eye worm) hypothetical protein 0.0008 0.0012 0.0016
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0038 0.0039
Echinococcus multilocularis tyrosine protein kinase Src42A 0.001 0.0026 0.0038
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0038 0.0039
Schistosoma mansoni growth factor receptor-bound protein 0.0008 0.0012 0.0012
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0026 0.0038
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0038 0.0055
Loa Loa (eye worm) carbonic anhydrase 3 0.0975 0.6648 1
Trichomonas vaginalis conserved hypothetical protein 0.1464 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.001 0.0026 0.0027
Mycobacterium ulcerans transmembrane carbonic anhydrase, SulP 0.0031 0.0176 0.0072
Leishmania major carbonic anhydrase family protein, putative 0.1399 0.9555 1
Schistosoma mansoni tyrosine kinase 0.001 0.0026 0.0027
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0975 0.6648 1
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0038 0.0039
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0038 0.0055
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0975 0.6648 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0038 0.0057
Schistosoma mansoni nck2/grb4 0.0008 0.0012 0.0012
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0038 0.0057
Mycobacterium ulcerans integral membrane transporter 0.0031 0.0176 0.0072
Schistosoma mansoni carbonic anhydrase 0.1399 0.9555 1
Echinococcus granulosus carbonic anhydrase 0.043 0.2907 0.4372
Loa Loa (eye worm) glutaminase 0.0306 0.2056 0.3091
Loa Loa (eye worm) hypothetical protein 0.0011 0.0038 0.0055
Mycobacterium ulcerans carbonic anhydrase 0.1399 0.9555 0.9551
Schistosoma mansoni carbonic anhydrase-related 0.043 0.2907 0.3042
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0038 0.0055
Echinococcus granulosus carbonic anhydrase 0.043 0.2907 0.4372
Plasmodium falciparum carbonic anhydrase 0.043 0.2907 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.001 0.0026 0.0038
Schistosoma mansoni protein kinase 0.0055 0.0339 0.0355
Loa Loa (eye worm) hypothetical protein 0.043 0.2907 0.4371
Echinococcus granulosus tyrosine protein kinase Src42A 0.001 0.0026 0.0038
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0038 0.0057
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0038 0.0039
Echinococcus multilocularis carbonic anhydrase 0.043 0.2907 0.4372
Echinococcus multilocularis tyrosine protein kinase Fgr 0.001 0.0026 0.0038
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0038 0.0055
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0038 0.0055
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0038 0.0039
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0104 0.5
Brugia malayi Sex muscle abnormal protein 5 0.0008 0.0012 0.0016
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0006 0.0001 0.0002
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.043 0.2907 0.4371
Brugia malayi nuclear hormone receptor 0.0011 0.0038 0.0055
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein 0.0031 0.0176 0.0255
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0104 0.0155
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0038 0.0039
Brugia malayi SRC-1 0.001 0.0026 0.0037
Echinococcus multilocularis carbonic anhydrase 0.043 0.2907 0.4372
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0038 0.0057
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0038 0.0039
Echinococcus granulosus tyrosine protein kinase Lyn 0.001 0.0026 0.0038
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0008 0.0012 0.0012
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0038 0.0057
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0038 0.0055
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0038 0.0055
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1399 0.9555 1
Mycobacterium ulcerans transmembrane carbonic anhydrase, SulP 0.0031 0.0176 0.0072
Trypanosoma brucei Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0031 0.0176 0.0109
Brugia malayi integrin-linked kinase 0.0055 0.0339 0.0509
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0038 0.0039
Plasmodium vivax sulfate transporter, putative 0.0031 0.0176 1
Schistosoma mansoni carbonic anhydrase-related 0.043 0.2907 0.3042
Brugia malayi glutaminase DH11.1 0.0306 0.2056 0.3091
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0031 0.0176 0.0109
Trichomonas vaginalis glutaminase, putative 0.0306 0.2056 0.1972
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0026 0.0038
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0975 0.6648 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0026 0.0038
Chlamydia trachomatis sulfate transporter 0.0031 0.0176 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.043 0.2907 0.4371
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0031 0.0176 0.0109
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0875 0.5962 0.9294
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.043 0.2907 0.4371
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0038 0.0057
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0752 0.5117 0.7953
Schistosoma mansoni protein kinase 0.0055 0.0339 0.0355
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0026 0.0038
Trichomonas vaginalis conserved hypothetical protein 0.1464 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0038 0.0055
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0104 0.5
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0006 0.0001 0.0002
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.043 0.2907 0.4371
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0038 0.0055
Brugia malayi nuclear receptor NHR-88 0.0011 0.0038 0.0055
Schistosoma mansoni tyrosine kinase 0.001 0.0026 0.0027
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0038 0.0055
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.001 0.0026 0.0038
Echinococcus granulosus growth factor receptor bound protein 2 0.0008 0.0012 0.0018
Onchocerca volvulus Putative sulfate transporter 0.0197 0.1314 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0038 0.0057
Trypanosoma brucei carbonic anhydrase-like protein 0.0975 0.6648 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0038 0.0057
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0038 0.0057
Entamoeba histolytica carbonic anhydrase, putative 0.1399 0.9555 1
Loa Loa (eye worm) TKL/MLK/ILK protein kinase 0.0055 0.0339 0.0509
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0104 0.0157
Loa Loa (eye worm) glutaminase 2 0.0306 0.2056 0.3091
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0026 0.0038
Loa Loa (eye worm) hypothetical protein 0.043 0.2907 0.4371
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0038 0.0055
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0038 0.0057
Loa Loa (eye worm) hypothetical protein 0.0011 0.0038 0.0055
Echinococcus multilocularis c src tyrosine kinase 0.001 0.0026 0.0038
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0104 0.0155
Echinococcus multilocularis integrin linked protein kinase 0.0055 0.0339 0.0511
Echinococcus multilocularis tyrosine protein kinase Src64B 0.001 0.0026 0.0038
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0006 0.0001 0.0001
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0038 0.0055
Echinococcus granulosus carbonic anhydrase 0.043 0.2907 0.4372
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.001 0.0026 0.0038
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0038 0.0055
Mycobacterium ulcerans glutaminase 0.0306 0.2056 0.1972
Echinococcus multilocularis carbonic anhydrase II 0.0975 0.6648 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0038 0.0039
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0026 0.0038
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.001 0.0026 0.0038
Toxoplasma gondii hypothetical protein 0.043 0.2907 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0038 0.0055
Schistosoma mansoni ap endonuclease 0.0021 0.0104 0.0109
Echinococcus multilocularis NCK adaptor protein 0.0008 0.0012 0.0018
Loa Loa (eye worm) hypothetical protein 0.0011 0.0038 0.0055
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0038 0.0057
Schistosoma mansoni ap endonuclease 0.0021 0.0104 0.0109
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0038 0.0057
Brugia malayi steroid hormone receptor 0.0011 0.0038 0.0055
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0008 0.0012 0.0016
Loa Loa (eye worm) hypothetical protein 0.0011 0.0038 0.0055
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0038 0.0057
Brugia malayi Variant SH3 domain containing protein 0.0008 0.0012 0.0016
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0008 0.0012 0.0016
Brugia malayi Variant SH3 domain containing protein 0.0008 0.0012 0.0016
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.001 0.0026 0.0038
Echinococcus granulosus integrin linked protein kinase 0.0055 0.0339 0.0511
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0104 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0975 0.6648 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0038 0.0057
Echinococcus multilocularis carbonic anhydrase 0.043 0.2907 0.4372
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0038 0.0055
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0038 0.0057
Loa Loa (eye worm) hypothetical protein 0.0011 0.0038 0.0055
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.043 0.2907 0.4371
Plasmodium falciparum inorganic anion exchanger, inorganic anion antiporter 0.0031 0.0176 0.0255
Echinococcus multilocularis growth factor receptor bound protein 2 0.0008 0.0012 0.0018
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0038 0.0055
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0038 0.0055
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0975 0.6648 0.6957
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0038 0.0055
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0038 0.0057
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0038 0.0055
Brugia malayi Tyrosine-protein kinase abl-1 0.001 0.0026 0.0037
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0038 0.0057
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.043 0.2907 0.4371
Schistosoma mansoni growth factor receptor-bound protein 0.0008 0.0012 0.0012
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0975 0.6648 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0038 0.0055
Schistosoma mansoni adapter molecule crk 0.0008 0.0012 0.0012
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0975 0.6648 0.6957
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0038 0.0039
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0038 0.0055
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.001 0.0026 0.0038
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0038 0.0039
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0038 0.0055
Echinococcus granulosus NCK adaptor protein 0.0008 0.0012 0.0018
Loa Loa (eye worm) hypothetical protein 0.0011 0.0038 0.0055
Onchocerca volvulus 0.0197 0.1314 1
Schistosoma mansoni carbonic anhydrase-related 0.043 0.2907 0.3042
Echinococcus granulosus tyrosine protein kinase Btk29A 0.001 0.0026 0.0038
Loa Loa (eye worm) SRC-1 0.001 0.0026 0.0037
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0104 0.0157
Echinococcus granulosus tyrosine protein kinase Src64B 0.001 0.0026 0.0038
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0038 0.0039
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0038 0.0055
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0038 0.0055
Loa Loa (eye worm) hypothetical protein 0.043 0.2907 0.4371

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 15.12 uM Cytotoxicity against human SW480 cells after 48 hrs by MTT assay ChEMBL. 23691952
IC50 (functional) = 20.68 uM Cytotoxicity against human A549 cells after 48 hrs by MTT assay ChEMBL. 23691952

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23691952

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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