Detailed information for compound 1764422

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.405 | Formula: C19H23N3O2
  • H donors: 3 H acceptors: 2 LogP: 1.92 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H](Cc1ccccc1)N)N[C@H](C(=O)N)Cc1ccccc1C
  • InChi: 1S/C19H23N3O2/c1-13-7-5-6-10-15(13)12-17(18(21)23)22-19(24)16(20)11-14-8-3-2-4-9-14/h2-10,16-17H,11-12,20H2,1H3,(H2,21,23)(H,22,24)/t16-,17-/m0/s1
  • InChiKey: GLOHCSYXIQCSMI-IRXDYDNUSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Neurokinin 1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Neurokinin 1 receptor   407 aa 352 aa 25.3 %
Echinococcus granulosus allatostatin A receptor Neurokinin 1 receptor   407 aa 347 aa 24.8 %
Echinococcus granulosus thyrotropin releasing hormone receptor Neurokinin 1 receptor   407 aa 341 aa 22.0 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Neurokinin 1 receptor   407 aa 342 aa 22.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Neurokinin 1 receptor   407 aa 373 aa 22.8 %
Echinococcus multilocularis allatostatin A receptor Neurokinin 1 receptor   407 aa 347 aa 24.8 %
Schistosoma mansoni neuropeptide F-like receptor Neurokinin 1 receptor   407 aa 333 aa 21.0 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Neurokinin 1 receptor   407 aa 387 aa 18.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis transient receptor potential cation channel 0.005 1 1
Onchocerca volvulus 0.005 0 0.5
Toxoplasma gondii hypothetical protein 0.005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.005 1 1
Toxoplasma gondii transporter, cation channel family protein 0.005 0 0.5
Schistosoma mansoni transient receptor potential channel 0.005 1 1
Leishmania major hypothetical protein, unknown function 0.005 0 0.5
Schistosoma mansoni transient receptor potential channel 0.005 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.005 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.005 1 1
Loa Loa (eye worm) hypothetical protein 0.005 1 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.005 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.005 1 1
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.005 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.005 1 1
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.005 0 0.5
Toxoplasma gondii hypothetical protein 0.005 0 0.5
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.005 0 0.5
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.005 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.005 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.005 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.005 1 1
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.005 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.005 0 0.5
Leishmania major hypothetical protein, conserved 0.005 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.005 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.005 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.005 1 1
Toxoplasma gondii transporter, cation channel family protein 0.005 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 11.5 nM Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by liquid scintillation counting analysis ChEMBL. 23735006
Papp (ADMET) = 0.65 ucm/s Apparent permeability from basolateral to apical side in human Caco2 cells at 100 uM after 2 hrs by LC/MS analysis ChEMBL. 23735006

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.