Detailed information for compound 1806488

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.511 | Formula: C23H33NO6
  • H donors: 0 H acceptors: 1 LogP: 3.73 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)Cn1cccc1[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
  • InChi: 1S/C23H33NO6/c1-5-26-19(25)13-24-12-6-7-18(24)20-15(3)17-9-8-14(2)16-10-11-22(4)28-21(27-20)23(16,17)30-29-22/h6-7,12,14-17,20-21H,5,8-11,13H2,1-4H3/t14-,15-,16+,17+,20-,21-,22+,23-/m1/s1
  • InChiKey: WGYGNZKFMYFOMV-HERKVZFTSA-N  

Network

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Synonyms

No synonyms found for this compound

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 voltage-gated potassium channel 0.0118568 0.0402175 0.017362
Schistosoma mansoni voltage-gated potassium channel 0.00961129 0.0252392 0.00202698
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.00961129 0.0252392 0.13218
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.155745 1 1
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.00931448 0.0232594 0.0152836
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.01156 0.0382377 1
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.00931448 0.0232594 0.608284
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0644637 0.391123 1
Echinococcus granulosus cyclic nucleotide gated cation channel 0.00931448 0.0232594 0.0152836
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.00931448 0.0232594 0.0152836
Loa Loa (eye worm) hypothetical protein 0.00961129 0.0252392 0.660061
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.01156 0.0382377 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.00931448 0.0232594 0.02366
Schistosoma mansoni hypothetical protein 0.0912815 0.570006 0.559766
Leishmania major calcium channel protein, putative,ion transporter, putative 0.00704176 0.00809958 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.01156 0.0382377 0.0303842
Echinococcus granulosus voltage gated potassium channel 0.00961129 0.0252392 0.0172796
Echinococcus multilocularis hypothetical protein 0.0912815 0.570006 0.566495
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.155745 1 1
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.00931448 0.0232594 0.608284
Schistosoma mansoni voltage-gated potassium channel 0.00961129 0.0252392 0.00202698
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.00961129 0.0252392 0.0172796
Echinococcus multilocularis voltage gated potassium channel 0.00961129 0.0252392 0.0172796
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.155745 1 1
Loa Loa (eye worm) hypothetical protein 0.00931448 0.0232594 0.608284
Echinococcus granulosus potassium voltage gated channel subfamily H 0.00961129 0.0252392 0.0172796
Echinococcus granulosus cyclic nucleotide gated cation channel 0.00931448 0.0232594 0.0152836
Echinococcus multilocularis hyperpolarization activated cyclic 0.155745 1 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.155745 1 1
Echinococcus granulosus hyperpolarization activated cyclic 0.155745 1 1
Echinococcus granulosus hyperpolarization activated cyclic 0.155745 1 1
Echinococcus multilocularis hyperpolarization activated cyclic 0.155745 1 1
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.00931448 0.0232594 0.0152836
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.01156 0.0382377 0.0303842
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0608817 0.36723 0.352161
Schistosoma mansoni voltage-gated potassium channel 0.0118568 0.0402175 0.017362
Echinococcus granulosus Ion_trans_N domain containing protein 0.0912815 0.570006 0.566495

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9.1 nM Antimalarial activity against the chloroquine sensitive NF54 strain of Plasmodium falciparum ChEMBL. 9925735

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 9925735

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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