Detailed information for compound 13354

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 299.324 | Formula: C16H17N3O3
  • H donors: 1 H acceptors: 1 LogP: 0.38 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(=O)n2c3c1c(C)ccc3OC(C2)C1=NCCN1
  • InChi: 1S/C16H17N3O3/c1-9-3-4-10-15-14(9)11(21-2)7-13(20)19(15)8-12(22-10)16-17-5-6-18-16/h3-4,7,12H,5-6,8H2,1-2H3,(H,17,18)
  • InChiKey: MFCZDZHWHXEGGK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nischarin Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133208 All targets in OG5_133208
Echinococcus multilocularis nischarin Get druggable targets OG5_133208 All targets in OG5_133208
Brugia malayi hypothetical protein Get druggable targets OG5_133208 All targets in OG5_133208
Onchocerca volvulus Nischarin homolog Get druggable targets OG5_133208 All targets in OG5_133208
Echinococcus granulosus nischarin Get druggable targets OG5_133208 All targets in OG5_133208
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 Ribosomal protein S1, RNA binding domain 0.0084 0.0203 0.0103
Echinococcus multilocularis nischarin 0.0255 0.1979 0.1897
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0069 0.0051 0.5
Loa Loa (eye worm) glutamate receptor 2 0.0084 0.0203 0.1058
Echinococcus multilocularis glutamate receptor 2 0.0084 0.0203 0.0103
Brugia malayi Glutamate receptor 1 precursor 0.0084 0.0203 0.056
Schistosoma mansoni glutamate receptor NMDA 0.0084 0.0203 0.0039
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0214 0.1559 0.5
Brugia malayi Glutamate receptor 2 precursor 0.0084 0.0203 0.056
Echinococcus granulosus glutamate receptor NMDA 0.073 0.6909 0.6878
Echinococcus multilocularis glutamate receptor 2 0.0127 0.0648 0.0552
Echinococcus granulosus glutamate NMDA receptor subunit 0.0084 0.0203 0.0103
Schistosoma mansoni hypothetical protein 0.0084 0.0203 0.0039
Schistosoma mansoni glutamate receptor kainate 0.0084 0.0203 0.0039
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0214 0.1559 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0074 0.0101 0.0527
Schistosoma mansoni glutamate receptor kainate 0.0084 0.0203 0.0039
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0214 0.1559 0.5
Loa Loa (eye worm) glutamate receptor 1 0.0084 0.0203 0.1058
Loa Loa (eye worm) hypothetical protein 0.0249 0.1917 1
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0084 0.0203 0.0103
Echinococcus granulosus glutamate receptor 2 0.0127 0.0648 0.0552
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0127 0.0648 0.0552
Echinococcus granulosus glutamate receptor subunit protein glur 0.0084 0.0203 0.0103
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0127 0.0648 0.0552
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0214 0.1559 0.5
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0084 0.0203 0.0103
Echinococcus multilocularis glutamate receptor NMDA 0.073 0.6909 0.6878
Schistosoma mansoni glutamate receptor AMPA 0.0084 0.0203 0.0039
Echinococcus multilocularis nmda type glutamate receptor 0.0773 0.7354 0.7327
Echinococcus granulosus nmda type glutamate receptor 0.0773 0.7354 0.7327
Echinococcus granulosus nischarin 0.0255 0.1979 0.1897
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0127 0.0648 0.0552
Onchocerca volvulus Nischarin homolog 0.0249 0.1917 0.5
Schistosoma mansoni glutamate receptor AMPA 0.0084 0.0203 0.0039
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0084 0.0203 0.0103
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0127 0.0648 0.0552
Schistosoma mansoni glutamate receptor kainate 0.0084 0.0203 0.0039
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0069 0.0051 0.5
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0214 0.1559 0.5
Schistosoma mansoni ATP-binding cassette transporter 0.0084 0.0203 0.0039
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0127 0.0648 0.0552
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0127 0.0648 0.0552
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0084 0.0203 0.0103
Echinococcus multilocularis NMDA receptor 0.0084 0.0203 0.0103
Chlamydia trachomatis glutamine binding protein 0.0214 0.1559 0.5
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0084 0.0203 0.0103
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0298 0.2426 0.2349
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0127 0.0648 0.0552
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0127 0.0648 0.0552
Schistosoma mansoni glutamate receptor NMDA 0.0857 0.8221 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0084 0.0203 0.0103
Brugia malayi hypothetical protein 0.0249 0.1917 1
Echinococcus multilocularis nmda type glutamate receptor 0.1028 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -4.7 Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand) ChEMBL. 10737743
Ki (binding) = 0.0000053 M In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation ChEMBL. 12723959
Ki (binding) = 0.0000053 M In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation ChEMBL. 12723959
Ki (binding) = 0.0000068 M In vitro alpha-2 adrenergic receptor binding affinity was determined on calf frontal cortex membrane preparation ChEMBL. 12723959
Ki (binding) = 0.0000094 M In vitro alpha-1 adrenergic receptor binding affinity was determined on calf frontal cortex membrane preparation ChEMBL. 12723959
Ki (binding) = 0.000018 M In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation ChEMBL. 12723959
Ki (binding) = 0.000018 M In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation ChEMBL. 12723959
Log Ki (binding) = 4.7 Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand) ChEMBL. 10737743
Max delta HR (functional) = -17 beats min-1 Effect at (25 mg/kg, ip) on heart rate in anesthetized spontaneously hypertensive rats ChEMBL. 12723959
Max delta MAP (functional) = -1 mmHg Effect (25 mg/kg ip) on mean arterial blood pressure in anesthetized spontaneously hypertensive rats ChEMBL. 12723959
Variation (functional) = -6 % Effect (25 mg/kg ip) on heart rate in anesthetized spontaneously hypertensive rats ChEMBL. 12723959
Variation (functional) = 0 % Effect (25 mg/kg ip) on mean arterial blood pressure in anesthetized spontaneously hypertensive rats ChEMBL. 12723959

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

2 literature references were collected for this gene.

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