Detailed information for compound 1013164

Basic information

Technical information
  • TDR Targets ID: 1013164
  • Name: 3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4 ,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]m ethyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene -1,4-dione
  • MW: 358.471 | Formula: C22H30O4
  • H donors: 1 H acceptors: 3 LogP: 5.23 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC1=CC(=O)C(=C(C1=O)/C=C/1\[C@@H](C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O
  • InChi: 1S/C22H30O4/c1-13-7-8-18-21(2,3)9-6-10-22(18,4)15(13)11-14-19(24)16(23)12-17(26-5)20(14)25/h11-13,18,24H,6-10H2,1-5H3/b15-11+/t13-,18-,22+/m0/s1
  • InChiKey: APGCGKNHDQBBQT-PSOPLJNKSA-N  

Network

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Synonyms

  • 3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyldecalin-1-ylidene]methyl]-2-hydroxy-5-methoxy-1,4-benzoquinone
  • 3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-1-decalinylidene]methyl]-2-hydroxy-5-methoxy-1,4-benzoquinone
  • 3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyldecalin-1-ylidene]methyl]-2-hydroxy-5-methoxy-p-benzoquinone
  • 3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2-hydroxy-5-methoxy-cyclohexa-2,5-diene-1,4-dione

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 chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0902
Echinococcus granulosus cpg binding protein 0.0029 0.4678 0.801
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0902
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0902
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0634 0.0987
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.5824 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.5824 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0004 0.0109 0.0044
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0902
Chlamydia trachomatis 3'(2'),5'-bisphosphate nucleotidase CysQ 0.0004 0.0066 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.8867 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0634 0.0987
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative 0.0004 0.0066 0.0113
Schistosoma mansoni inositol monophosphatase 0.0036 0.5824 0.5796
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.5824 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.515 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0902
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.092 0.1482
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0902
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0634 0.0987
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.5824 0.6542
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.5824 1
Trichomonas vaginalis helicase, putative 0.0006 0.0525 0.0902
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0634 0.0572
Schistosoma mansoni inositol monophosphatase 0.0036 0.5824 0.5796
Schistosoma mansoni cpg binding protein 0.0029 0.4678 0.4643
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.515 1
Brugia malayi CXXC zinc finger family protein 0.0028 0.4393 0.7515
Trichomonas vaginalis inositol monophosphatase, putative 0.0004 0.0066 0.0113
Trichomonas vaginalis inositol monophosphatase, putative 0.0004 0.0066 0.0113
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0902
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0902
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0939 0.1517
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0939 0.1517
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0902
Loa Loa (eye worm) inositol-1 0.0036 0.5824 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0902
Brugia malayi Inositol-1 0.0036 0.5824 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.5824 1
Giardia lamblia Hypothetical protein 0.0004 0.0066 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0939 0.1517
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0902
Schistosoma mansoni cpg binding protein 0.0028 0.4393 0.4356
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0902
Schistosoma mansoni cpg binding protein 0.0029 0.4678 0.4643
Onchocerca volvulus 0.0028 0.4393 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0902
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.4393 0.7515
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.5824 1
Echinococcus multilocularis cpg binding protein 0.0029 0.4678 0.801
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.5824 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.5824 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0004 0.0066 0.0113
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.5824 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0525 0.0902
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0634 0.0987
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0525 0.0902
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.5824 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.5824 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0902
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.5824 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0902

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of 3alpha-HSD ChEMBL. 19188072
CC50 (functional) = 75.1 uM/L Cytotoxicity against human HeLa cells ChEMBL. 19188072
GI50 (functional) = 2.6 ug ml-1 Growth inhibition of human MCF7 cells ChEMBL. 19188072
GI50 (functional) = 3.6 ug ml-1 Growth inhibition of human HepG2 cells ChEMBL. 19188072
GI50 (functional) = 13.4 uM/L Antiproliferative activity against human K562 cells ChEMBL. 19188072
GI50 (ADMET) = 27.1 uM/L Antiproliferative activity against mouse L929 cells ChEMBL. 19188072

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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