Detailed information for compound 143201

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.578 | Formula: C29H33NO
  • H donors: 1 H acceptors: 0 LogP: 6.85 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CN[C@H]1C2CCC([C@H]1C(c1ccccc1)c1ccccc1)CC2
  • InChi: 1S/C29H33NO/c1-31-26-15-9-8-14-25(26)20-30-29-24-18-16-23(17-19-24)28(29)27(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23-24,27-30H,16-20H2,1H3/t23?,24?,28-,29-/m0/s1
  • InChiKey: MNBGJRGNTDGFDU-SOVOJBPTSA-N  


Substructure search Similarity search

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
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1031 0.1031
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0194 1 1
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.006 0.1542 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0194 1 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1031 0.1031
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0112 0.4816 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0134 0.6231 1
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.1742 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1031 0.1031
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1031 0.1031
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0194 1 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.1742 0.3616
Onchocerca volvulus 0.0194 1 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0194 1 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0194 1 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0194 1 1
Schistosoma mansoni hypothetical protein 0.0112 0.4816 1
Schistosoma mansoni transcription factor LCR-F1 0.0112 0.4816 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.1742 0.3616
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0194 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.1742 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0194 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.006 0.1542 0.5
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0194 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.006 0.1542 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0112 0.4816 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0194 1 1
Brugia malayi hypothetical protein 0.0112 0.4816 0.4816
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0194 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 32000 nM Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand ChEMBL. 1378901
IC50 (binding) > 32000 nM Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand ChEMBL. 1378901
Inhibition (functional) = -67 % Inhibition of capsaicin-induced plasma extravasation after 10 mL injection of 30 uM capsaicin in to the peritoneal cavity of guinea pig ureter ChEMBL. 1378901
Inhibition (functional) = -9 % Inhibition of SP-induced plasma extravasation in guinea pig after peroral administration at a dose 15 mg/kg ChEMBL. 1378901
Inhibition (functional) 0 % Inhibition of SP-induced salvation after peritoneal administration of the durg at a concentration of 50 mg/kg in rats; Not determined ChEMBL. 1378901

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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