Detailed information for compound 994945

Basic information

Technical information
  • TDR Targets ID: 994945
  • Name: (6aS,9S,10aS)-6,6,9-trimethyl-3-[(E)-2-phenyl ethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chr omen-1-ol
  • MW: 348.478 | Formula: C24H28O2
  • H donors: 1 H acceptors: 1 LogP: 6.52 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]1CC[C@H]2[C@H](C1)c1c(O)cc(cc1OC2(C)C)/C=C/c1ccccc1
  • InChi: 1S/C24H28O2/c1-16-9-12-20-19(13-16)23-21(25)14-18(15-22(23)26-24(20,2)3)11-10-17-7-5-4-6-8-17/h4-8,10-11,14-16,19-20,25H,9,12-13H2,1-3H3/b11-10+/t16-,19-,20-/m0/s1
  • InChiKey: KCNFZTIIENBEPU-TUCATBTLSA-N  

Network

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Synonyms

  • (6aS,9S,10aS)-6,6,9-trimethyl-3-[(E)-2-phenylvinyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-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
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.00489717 0.0695471 0.0695471
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0252804 1 1
Trypanosoma cruzi cdc2-related kinase 1 0.00489717 0.0695471 0.0695471
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0252804 1 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0122639 0.405824 1
Brugia malayi intracellular kinase 0.0252804 1 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0122639 0.405824 0.5
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0122639 0.405824 0.5
Plasmodium falciparum enoyl-acyl carrier reductase 0.0122639 0.405824 0.361412
Trichomonas vaginalis CMGC family protein kinase 0.0252804 1 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0252804 1 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0122639 0.405824 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.00489717 0.0695471 0.0695471
Entamoeba histolytica protein kinase domain containing protein 0.0252804 1 1
Onchocerca volvulus 0.0252804 1 0.5
Trypanosoma brucei cdc2-related kinase 3 0.00489717 0.0695471 0.0695471
Echinococcus multilocularis protein kinase shaggy 0.0252804 1 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.00489717 0.0695471 0.0695471
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0122639 0.405824 0.361412
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0122639 0.405824 0.361412
Giardia lamblia Kinase, CMGC GSK 0.0252804 1 1
Trypanosoma cruzi cdc2-related kinase 3 0.00489717 0.0695471 0.0695471
Trichomonas vaginalis CMGC family protein kinase 0.0252804 1 1
Trichomonas vaginalis hypothetical protein 0.0122639 0.405824 0.361412
Loa Loa (eye worm) hypothetical protein 0.00460536 0.0562266 0.0562266
Entamoeba histolytica protein kinase domain containing protein 0.0252804 1 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0252804 1 1
Brugia malayi Cytochrome P450 family protein 0.00585279 0.113169 0.113169
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.00489717 0.0695471 0.0695471
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.00489717 0.0695471 0.0695471
Giardia lamblia Kinase, CMGC GSK 0.0252804 1 1
Trypanosoma cruzi cdc2-related kinase 1 0.00489717 0.0695471 0.0695471
Trypanosoma brucei protein kinase, putative 0.0252804 1 1
Brugia malayi Protein kinase domain containing protein 0.00489717 0.0695471 0.0695471
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0252804 1 1
Entamoeba histolytica protein kinase, putative 0.0252804 1 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.00489717 0.0695471 0.0695471
Brugia malayi cell division control protein 2 homolog 0.00489717 0.0695471 0.0695471
Echinococcus granulosus protein kinase shaggy 0.0252804 1 1
Plasmodium falciparum glycogen synthase kinase 3 0.0252804 1 1
Plasmodium vivax glycogen synthase kinase 3, putative 0.0252804 1 1
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0252804 1 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0252804 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.00585279 0.113169 0.113169
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0122639 0.405824 0.5
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0252804 1 1
Trypanosoma brucei cdc2-related kinase 1 0.00489717 0.0695471 0.0695471

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 7 % Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells at 1 uM ChEMBL. 11678659
Activity (binding) = 10 % Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 11678659
IC50 (functional) = 600 ng/ml Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 by LDH reporter assay ChEMBL. 11678659
IC50 (functional) = 1500 ng/ml Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 by LDH reporter assay ChEMBL. 11678659
IC50 (functional) = 50 ug ml-1 Antibacterial activity against Cryptococcus neoformans ATCC 90113 after 48 hrs by microplate assay ChEMBL. 11678659

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 11678659

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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