Detailed information for compound 152503

Basic information

Technical information
  • TDR Targets ID: 152503
  • Name: [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5 ,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1 -oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chrom en-6-yl] N-(2-methoxyethyl)carbamate
  • MW: 469.568 | Formula: C24H39NO8
  • H donors: 4 H acceptors: 5 LogP: 0.68 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCNC(=O)O[C@@H]1[C@H](O)[C@@]2(C)O[C@@](C)(C=C)CC(=O)[C@@]2([C@@]2([C@@H]1C(C)(C)CC[C@@H]2O)C)O
  • InChi: 1S/C24H39NO8/c1-8-21(4)13-15(27)24(30)22(5)14(26)9-10-20(2,3)17(22)16(18(28)23(24,6)33-21)32-19(29)25-11-12-31-7/h8,14,16-18,26,28,30H,1,9-13H2,2-7H3,(H,25,29)/t14-,16-,17-,18-,21-,22-,23+,24-/m0/s1
  • InChiKey: DHXAJBAYFHOCQQ-PNUNPAGSSA-N  

Network

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Synonyms

  • [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] N-(2-methoxyethyl)carbamate
  • N-(2-methoxyethyl)carbamic acid [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f][1]benzopyran-6-yl] ester
  • N-(2-methoxyethyl)carbamic acid [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5,10,10b-trihydroxy-1-keto-3,4a,7,7,10a-pentamethyl-3-vinyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] ester
  • N-(2-methoxyethyl)carbamic acid [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenylate cyclase 1 (brain) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) adenylyl cyclase 3 Get druggable targets OG5_126919 All targets in OG5_126919
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126919 All targets in OG5_126919
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Get druggable targets OG5_126919 All targets in OG5_126919
Brugia malayi Adenylyl cyclase protein Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Adenylate cyclase type 3 homolog Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Adenylate cyclase type 2 homolog Get druggable targets OG5_126919 All targets in OG5_126919
Echinococcus granulosus adenylate cyclase 9 Get druggable targets OG5_126919 All targets in OG5_126919
Echinococcus multilocularis adenylate cyclase 9 Get druggable targets OG5_126919 All targets in OG5_126919

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi adenylate cyclase, type IX adenylate cyclase 1 (brain) 338 aa 281 aa 40.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis adenylate cyclase type IX 0.0132 0.3186 1
Brugia malayi Adenylyl cyclase protein 0.0094 0.0303 0.5
Loa Loa (eye worm) hypothetical protein 0.0094 0.0303 0.0303
Onchocerca volvulus Adenylate cyclase type 2 homolog 0.0094 0.0303 1
Onchocerca volvulus Adenylate cyclase type 3 homolog 0.0094 0.0303 1
Onchocerca volvulus 0.0094 0.0303 1
Echinococcus granulosus adenylate cyclase type IX 0.0132 0.3186 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 84 % Maximum stimulation activity measured with 100 microM forskolin mediated by Adenylate cyclase 1 ChEMBL. 8709105
Activity (functional) = 84 % Maximum stimulation activity measured with 100 microM forskolin mediated by Adenylate cyclase 1 ChEMBL. 8709105
EC50 (functional) > 2 uM Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1 ChEMBL. 8709105
EC50 (functional) > 2 uM Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1 ChEMBL. 8709105
EC50 (functional) = 3.1 uM Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1 ChEMBL. 8709105
EC50 (functional) = 3.1 uM Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1 ChEMBL. 8709105
IC50 (binding) > 150 nM Inhibition of [125 I]-6-IHPP-forskolin binding to adenylate cyclase 1 ChEMBL. 8709105
IC50 (binding) > 150 nM Inhibition of [125 I]-6-IHPP-forskolin binding to adenylate cyclase 1 ChEMBL. 8709105
IC50 (binding) = 318 nM Inhibition of [125 I]-6-IHPP-forskolin binding to adenylate cyclase 1 ChEMBL. 8709105
IC50 (binding) = 318 nM Inhibition of [125 I]-6-IHPP-forskolin binding to adenylate cyclase 1 ChEMBL. 8709105

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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