Detailed information for compound 2073401

Basic information

Technical information
  • TDR Targets ID: 2073401
  • Name: (8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8, 9,11,12,14,15,16-octahydro-6H-cyclopenta[a]ph enanthrene-3,4,17-triol
  • MW: 312.403 | Formula: C20H24O3
  • H donors: 3 H acceptors: 3 LogP: 3.45 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2O)O
  • InChi: 1S/C20H24O3/c1-3-20(23)11-9-16-14-4-5-15-12(6-7-17(21)18(15)22)13(14)8-10-19(16,20)2/h1,6-7,13-14,16,21-23H,4-5,8-11H2,2H3/t13-,14-,16+,19+,20+/m1/s1
  • InChiKey: SYFHJXSYRPNSOI-RXUQYVRZSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.2156 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0275 0.1205 0.1205
Entamoeba histolytica adenosylhomocysteinase, putative 0.2156 1 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0045 0.0132 0.0132
Trypanosoma cruzi target of rapamycin kinase 3 0.0036 0.0089 0.0089
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0045 0.0132 0.0132
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0045 0.0132 0.0032
Brugia malayi hypothetical protein 0.0275 0.1205 0.1205
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.015 0.015
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0101 0.0101
Trichomonas vaginalis conserved hypothetical protein 0.0275 0.1205 0.1174
Echinococcus multilocularis histone h3 methyltransferase 0.0067 0.0236 0.0236
Brugia malayi hypothetical protein 0.0038 0.0101 0.0101
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.2156 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0047 0.0047
Echinococcus granulosus microtubule associated protein 2 0.0694 0.3168 0.3168
Echinococcus multilocularis dihydrofolate reductase 0.0235 0.1022 0.1022
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0078 0.0043
Schistosoma mansoni histone J3 methyltransferase 0.0067 0.0236 0.0236
Giardia lamblia GTOR 0.0045 0.0132 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0047 0.0047
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0089 0.0054
Trichomonas vaginalis PIKK family atypical protein kinase 0.0045 0.0132 0.0098
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0036 0.0089 0.0089
Trichomonas vaginalis PIKK family atypical protein kinase 0.0045 0.0132 0.0098
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0089 0.0054
Loa Loa (eye worm) dihydrofolate reductase 0.0235 0.1022 0.1022
Schistosoma mansoni hypothetical protein 0.0181 0.0769 0.0769
Loa Loa (eye worm) hypothetical protein 0.0027 0.0047 0.0047
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0577 0.262 0.262
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0045 0.0132 0.0132
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0101 0.0101
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0577 0.262 0.178
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.0518 0.0518
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.2156 1 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0045 0.0132 0.0132
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0235 0.1022 0.1022
Echinococcus multilocularis geminin 0.0181 0.0769 0.0769
Schistosoma mansoni adenosylhomocysteinase 0.1334 0.6158 0.6158
Loa Loa (eye worm) adenosylhomocysteinase 0.2156 1 1
Toxoplasma gondii adenosylhomocysteinase, putative 0.2156 1 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0045 0.0132 0.0132
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0045 0.0132 0.0132
Schistosoma mansoni dihydrofolate reductase 0.0235 0.1022 0.1022
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.015 0.015
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.2156 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0089 0.0054
Brugia malayi Dihydrofolate reductase 0.0235 0.1022 0.1022
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0046 0.0011
Echinococcus granulosus dihydrofolate reductase 0.0235 0.1022 0.1022
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0813 0.3721 0.3721
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0813 0.3721 0.3721
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0577 0.262 0.262
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.0518 0.0518
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.015 0.015
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.015 0.015
Trichomonas vaginalis adenosylhomocysteinase, putative 0.2156 1 1
Schistosoma mansoni adenosylhomocysteinase 0.1334 0.6158 0.6158
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0047 0.0012
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0045 0.0132 0.0132
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0078 0.0043
Trichomonas vaginalis adenosylhomocysteinase, putative 0.2156 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0063 0.0028
Echinococcus granulosus thymidylate synthase 0.0577 0.262 0.262
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.015 0.015
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0045 0.0132 0.0132
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0036 0.0089 0.0089
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0813 0.3721 0.3721
Brugia malayi hypothetical protein 0.0017 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0067 0.0236 0.0236
Echinococcus granulosus histone h3 methyltransferase 0.0067 0.0236 0.0236
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.015 0.015
Toxoplasma gondii target of rapamycin (TOR), putative 0.0034 0.0078 0.0078
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0058 0.0023
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0047 0.0047
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0078 0.0043
Echinococcus multilocularis microtubule associated protein 2 0.0694 0.3168 0.3168
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0021 0.0021 0.0021
Mycobacterium ulcerans thymidylate synthase 0.0577 0.262 0.178
Schistosoma mansoni adenosylhomocysteinase 0.1334 0.6158 0.6158
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.2156 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0047 0.0047
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0047 0.0047
Schistosoma mansoni adenosylhomocysteinase 0.1334 0.6158 0.6158
Brugia malayi thymidylate synthase 0.0577 0.262 0.262
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0078 0.0043
Chlamydia trachomatis dihydrofolate reductase 0.0235 0.1022 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0047 0.0012
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0019 0.0009 0.0009
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0078 0.0043
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.2156 1 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.2156 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.015 0.015
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0045 0.0132 0.0032
Brugia malayi dihydrofolate reductase family protein 0.0235 0.1022 0.1022
Echinococcus granulosus geminin 0.0181 0.0769 0.0769
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0813 0.3721 0.3721
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0813 0.3721 0.3721
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0089 0.0054
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0045 0.0132 0.0132
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0813 0.3721 0.3721
Echinococcus multilocularis adenosylhomocysteinase 0.2156 1 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0677 0.3085 0.3061
Schistosoma mansoni hypothetical protein 0.0038 0.0101 0.0101
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0078 0.0043
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0101 0.0067
Brugia malayi MH2 domain containing protein 0.0128 0.0518 0.0518
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0046 0.0011
Trichomonas vaginalis PIKK family atypical protein kinase 0.0045 0.0132 0.0098
Brugia malayi Histone-lysine N-methyltransferase, H3 lysine-79 specific 0.0067 0.0236 0.0236
Loa Loa (eye worm) phosphatidylinositol 3 0.0045 0.0132 0.0132
Schistosoma mansoni microtubule-associated protein tau 0.0694 0.3168 0.3168
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0047 0.0047
Brugia malayi hypothetical protein 0.0027 0.0047 0.0047
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0047 0.0012
Echinococcus granulosus adenosylhomocysteinase 0.2156 1 1
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.2156 1 1
Loa Loa (eye worm) thymidylate synthase 0.0577 0.262 0.262
Onchocerca volvulus 0.0577 0.262 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0275 0.1205 0.1205
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0047 0.0047
Schistosoma mansoni adenosylhomocysteinase 0.2156 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0078 0.0043
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0045 0.0132 0.0132
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0089 0.0054
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0101 0.0101
Schistosoma mansoni hypothetical protein 0.0181 0.0769 0.0769
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.015 0.015
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.015 0.015
Leishmania major S-adenosylhomocysteine hydrolase 0.2156 1 1
Leishmania major hypothetical protein, conserved 0.0027 0.0047 0.0047
Echinococcus multilocularis thymidylate synthase 0.0577 0.262 0.262
Plasmodium falciparum adenosylhomocysteinase 0.2156 1 1

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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