Detailed information for compound 1024299

Basic information

Technical information
  • TDR Targets ID: 1024299
  • Name: (1R,3aR,7aR)-4-ethenyl-7a-methyl-1-[(2R)-6-me thylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene
  • MW: 274.484 | Formula: C20H34
  • H donors: 0 H acceptors: 0 LogP: 7.56 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CC1=CCC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C
  • InChi: 1S/C20H34/c1-6-17-11-8-14-20(5)18(12-13-19(17)20)16(4)10-7-9-15(2)3/h6,11,15-16,18-19H,1,7-10,12-14H2,2-5H3/t16-,18-,19+,20-/m1/s1
  • InChiKey: JTTJUTOHDNXAIN-RSPOEFSDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1R,3aR,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-4-vinyl-1,2,3,3a,6,7-hexahydroindene

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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.476 0.5923
Echinococcus granulosus mitogen activated protein kinase 3 0.0053 0.5595 0.7421
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.1214 0.151
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.5595 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.476 0.4968
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.1214 0.1287
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0294 0.0366
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.476 0.6252
Loa Loa (eye worm) hypothetical protein 0.0044 0.4261 0.4413
Loa Loa (eye worm) hypothetical protein 0.0077 0.9283 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0053 0.5595 0.5897
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.476 0.5923
Loa Loa (eye worm) hypothetical protein 0.0042 0.3864 0.3972
Echinococcus multilocularis mitogen activated protein kinase 3 0.0053 0.5595 0.7421
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0294 0.0366
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0053 0.5595 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0053 0.5595 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.476 0.5923
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.5595 0.5
Trypanosoma brucei protein kinase, putative 0.0053 0.5595 1
Schistosoma mansoni hypothetical protein 0.0022 0.0894 0.1112
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0053 0.5595 1
Brugia malayi MAP kinase sur-1 0.0053 0.5595 0.4749
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0294 0.0366
Echinococcus multilocularis zinc finger protein 0.0021 0.0717 0.0592
Echinococcus multilocularis mitogen activated protein kinase 0.0053 0.5595 0.7421
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.476 0.6252
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.5595 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.476 0.6252
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.3456 0.4427
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0065 0.7437 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.5595 1
Brugia malayi Bromodomain containing protein 0.0042 0.3853 0.2673
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0053 0.5595 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0065 0.7437 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.476 0.6252
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0053 0.5595 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0053 0.5595 1
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.5595 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0053 0.5595 0.7421
Schistosoma mansoni bromodomain containing protein 0.0069 0.8037 1
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0397 0.0114
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.5595 0.6961
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.3456 0.4427
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.476 0.3755
Schistosoma mansoni zinc finger protein 0.0021 0.0717 0.0891
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.5595 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0294 0.0366
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.1214 0.1287
Giardia lamblia Kinase, CMGC MAPK 0.0053 0.5595 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0894 0.0667
Echinococcus granulosus zinc finger protein 0.0021 0.0717 0.0592
Loa Loa (eye worm) hypothetical protein 0.0046 0.4581 0.4769

Activities

Activity type Activity value Assay description Source Reference
DIZ (functional) Antibacterial activity against Escherichia coli assessed as zone of inhibition at 5 uL and 32 degC after 36 hrs by disk diffusion method ChEMBL. 21570162
IC50 (functional) > 100 uM Cytotoxicity against human HL60 cells after 24 hrs by MTT assay ChEMBL. 21570162

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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