Detailed information for compound 168269

Basic information

Technical information
  • TDR Targets ID: 168269
  • Name: 3-[2-[(10S,13R,17R)-10,13-dimethyl-17-(6-meth ylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16 ,17-tetradecahydro-1H-cyclopenta[a]phenanthre n-3-yl]-1-(3-sulfophenyl)ethenyl]benzenesulfo nic acid
  • MW: 711.026 | Formula: C41H58O6S2
  • H donors: 2 H acceptors: 6 LogP: 12.31 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(CCC[C@H]([C@@H]1CCC2[C@@]1(C)CCC1C2CCC2[C@@]1(C)CCC(C2)C=C(c1cccc(c1)S(=O)(=O)O)c1cccc(c1)S(=O)(=O)O)C)C
  • InChi: 1S/C41H58O6S2/c1-27(2)9-6-10-28(3)37-17-18-38-35-16-15-32-23-29(19-21-40(32,4)39(35)20-22-41(37,38)5)24-36(30-11-7-13-33(25-30)48(42,43)44)31-12-8-14-34(26-31)49(45,46)47/h7-8,11-14,24-29,32,35,37-39H,6,9-10,15-23H2,1-5H3,(H,42,43,44)(H,45,46,47)/t28?,29?,32?,35?,37-,38?,39?,40+,41-/m1/s1
  • InChiKey: AHNNAQSBYDOXDX-GNWHVMSPSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[2-[(10S,13R,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(3-sulfophenyl)vinyl]benzenesulfonic acid
  • 3-[2-[(10S,13R,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(3-sulfophenyl)vinyl]besylic acid

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) hypothetical protein 0.031 0.8851 1
Schistosoma mansoni calcium-activated potassium channel 0.0295 0.8394 0.8394
Schistosoma mansoni calcium-activated potassium channel 0.031 0.8851 0.8851
Loa Loa (eye worm) hypothetical protein 0.0139 0.3705 0.4186
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0048 0.095 0.1073
Echinococcus multilocularis serotonin receptor 0.0138 0.3676 0.4154
Echinococcus granulosus metabotropic glutamate receptor 5 0.0048 0.095 0.1073
Echinococcus multilocularis serotonin receptor 0.0138 0.3676 0.4154
Onchocerca volvulus 0.0017 0 0.5
Loa Loa (eye worm) glutamate receptor 0.0039 0.0677 0.0765
Schistosoma mansoni metabotropic glutamate receptor 0.0033 0.0485 0.0485
Loa Loa (eye worm) hypothetical protein 0.0138 0.3676 0.4154
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0017 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0017 0 0.5
Schistosoma mansoni hypothetical protein 0.031 0.8851 0.8851
Onchocerca volvulus 0.0017 0 0.5
Echinococcus granulosus metabotropic glutamate receptor 2 0.0033 0.0485 0.0548
Onchocerca volvulus 0.0017 0 0.5
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0035 0.0566 0.836
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0033 0.0485 0.0548
Onchocerca volvulus 0.0017 0 0.5
Echinococcus granulosus small conductance calcium activated potassium 0.031 0.8851 1
Echinococcus multilocularis small conductance calcium activated potassium 0.031 0.8851 1
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.0039 0.0677 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0044 0.0839 0.0839
Onchocerca volvulus 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0138 0.3676 0.4154
Onchocerca volvulus 0.0017 0 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0019 0.0072 0.0072
Schistosoma mansoni biogenic amine (5HT) receptor 0.0138 0.3676 0.3676
Loa Loa (eye worm) hypothetical protein 0.0155 0.4186 0.4729
Brugia malayi metabotropic glutamate receptor type 2 0.0019 0.0072 0.1057
Loa Loa (eye worm) hypothetical protein 0.0048 0.095 0.1073
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0138 0.3676 0.4154
Onchocerca volvulus 0.0017 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0 uM Compound was evaluated for the inhibition of gp120 binding to monoclonal antibodies in CEM cells; Flat dose response ChEMBL. No reference
IC50 (binding) = 62 uM Inhibition of HIV gp120 binding to CD4 receptor using ELISA assay ChEMBL. No reference

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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