Detailed information for compound 1060227

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 324.418 | Formula: C23H20N2
  • H donors: 0 H acceptors: 1 LogP: 5.21 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cn1)N(Cc1ccc2c(c1)cccc2)Cc1ccccc1
  • InChi: 1S/C23H20N2/c1-2-7-19(8-3-1)17-25(23-11-6-14-24-16-23)18-20-12-13-21-9-4-5-10-22(21)15-20/h1-16H,17-18H2
  • InChiKey: ODYQAGFEHIQYJH-UHFFFAOYSA-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
Entamoeba histolytica protein kinase, putative 0.0518 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0293 0.5466 1
Leishmania major mitochondrial DNA polymerase beta 0.0293 0.5466 1
Loa Loa (eye worm) IRE protein kinase 0.0518 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0293 0.5466 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0139 0.2342 0.4284
Mycobacterium tuberculosis Conserved hypothetical protein 0.0155 0.2659 1
Onchocerca volvulus 0.0023 0 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0139 0.2342 0.3871
Echinococcus multilocularis mitogen activated protein kinase 14 0.0126 0.2079 0.1371
Brugia malayi Histone deacetylase 1 0.0064 0.082 0.082
Plasmodium vivax histone deacetylase 1, putative 0.0064 0.082 0.5
Trypanosoma brucei histone deacetylase 1 0.0064 0.082 0.0885
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.0518 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0264 0.4863 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0126 0.2079 0.3355
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.0551 0.0358
Echinococcus multilocularis mitogen activated protein kinase 14 0.0126 0.2079 0.1371
Leishmania major histone deacetylase, putative 0.0064 0.082 0.15
Brugia malayi histone deacetylase 3 (HD3) 0.0064 0.082 0.082
Entamoeba histolytica protein kinase, putative 0.0518 1 1
Leishmania major histone deacetylase, putative 0.0064 0.082 0.15
Loa Loa (eye worm) hypothetical protein 0.0064 0.082 0.082
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0126 0.2079 0.3803
Entamoeba histolytica histone deacetylase, putative 0.0064 0.082 0.082
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.0518 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0064 0.082 0.0885
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0126 0.2079 0.3355
Brugia malayi histone deacetylase 1 (HD1) 0.0064 0.082 0.082
Toxoplasma gondii histone deacetylase HDAC3 0.0064 0.082 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.0126 0.2079 0.1371
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0126 0.2079 0.2079
Echinococcus granulosus mitogen activated protein kinase 14 0.0126 0.2079 0.1371
Trypanosoma cruzi histone deacetylase 1, putative 0.0064 0.082 0.0885
Giardia lamblia Histone deacetylase 0.0064 0.082 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0 0.5
Toxoplasma gondii histone deacetylase HDAC2 0.0064 0.082 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.0126 0.2079 0.1371
Schistosoma mansoni serine/threonine protein kinase 0.0266 0.4905 1
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0126 0.2079 0.3355
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0139 0.2342 0.3871
Plasmodium falciparum histone deacetylase 1 0.0064 0.082 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0293 0.5466 1
Brugia malayi P38 map kinase family protein 2 0.0126 0.2079 0.2079
Echinococcus granulosus mitogen activated protein kinase 11 0.0126 0.2079 0.1371
Mycobacterium ulcerans hypothetical protein 0.0155 0.2659 1
Loa Loa (eye worm) histone deacetylase 3 0.0064 0.082 0.082
Trichomonas vaginalis serine threonine-protein kinase, putative 0.0264 0.4863 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0 0.5
Loa Loa (eye worm) histone deacetylase 1 0.0064 0.082 0.082

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 59 % Allosteric modulation of rat NK2 receptor expressed in HEK293 cells assessed as formation of active receptor calcium-triggering conformation at 10 uM in presence of 20nM NKA-Bo by FRET assay ChEMBL. 19746979
Inhibition (binding) = 0 % Inhibition of NKA-Bo binding to rat NK2 receptor expressed in HEK293 cells at 10 uM by FRET assay relative to neurokinin A ChEMBL. 19746979

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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