Detailed information for compound 981898

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.559 | Formula: C29H30N2O5
  • H donors: 1 H acceptors: 2 LogP: 4.04 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)CC(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)O
  • InChi: 1S/C29H30N2O5/c1-34-27-10-6-5-9-26(27)31-15-13-30(14-16-31)19-22(32)20-35-23-11-12-24-25(21-7-3-2-4-8-21)18-29(33)36-28(24)17-23/h2-12,17-18,22,32H,13-16,19-20H2,1H3
  • InChiKey: FQLKGXYFBYVAEC-UHFFFAOYSA-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
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0513 0.1085 0.5
Loa Loa (eye worm) hypothetical protein 0.0513 0.1085 1
Toxoplasma gondii transporter, cation channel family protein 0.0179 0 0.5
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.3259 1 0.5
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0513 0.1085 0.5
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0179 0 0.5
Schistosoma mansoni voltage-gated cation channel 0.0513 0.1085 0.5
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0513 0.1085 0.5
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0513 0.1085 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0513 0.1085 1
Loa Loa (eye worm) calcium channel 0.0513 0.1085 1
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.3259 1 0.5
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.1239 0.3441 0.5
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.1239 0.3441 0.5
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0513 0.1085 0.5
Echinococcus multilocularis voltage dependent calcium channel 0.0513 0.1085 0.5
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.3259 1 0.5
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0513 0.1085 0.5
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0513 0.1085 0.5
Echinococcus multilocularis voltage dependent calcium channel 0.0513 0.1085 0.5
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0179 0 0.5
Echinococcus granulosus voltage dependent calcium channel 0.0513 0.1085 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0513 0.1085 0.5
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0513 0.1085 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5.7 10'-3 ug/ml Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced contractions at 0.1 mg/ml ChEMBL. 18789706
EC50 (functional) = 6.2 10'-3 ug/ml Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced contractions at 0.5 mg/ml ChEMBL. 18789706
EC50 (functional) = 8.9 10'-3 ug/ml Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced contractions at 1.0 mg/ml ChEMBL. 18789706
Emax (functional) = 52 % Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced contractions at 1.0 mg/ml relative to control ChEMBL. 18789706
Emax (functional) = 96 % Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced contractions at 0.5 mg/ml relative to control ChEMBL. 18789706
Emax (functional) = 100 % Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced contractions at 0.1 mg/ml relative to control ChEMBL. 18789706

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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