Detailed information for compound 1051335

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 319.804 | Formula: C17H19ClFN3
  • H donors: 2 H acceptors: 1 LogP: 3.41 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1cccc(c1)c1cc(cnc1F)C1CC2NC1CC2.Cl
  • InChi: 1S/C17H18FN3.ClH/c18-17-15(10-2-1-3-12(19)6-10)7-11(9-20-17)14-8-13-4-5-16(14)21-13;/h1-3,6-7,9,13-14,16,21H,4-5,8,19H2;1H
  • InChiKey: ZVYABYRKJNXNPV-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
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Starlite/ChEMBL References

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 granulosus Glycosyl transferase family 35 0.0112 0.6751 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0112 0.6751 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0112 0.6751 1
Echinococcus granulosus glycogen phosphorylase 0.0112 0.6751 1
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0048 0.1952 0.5
Schistosoma mansoni glycogen phosphorylase 0.0048 0.1952 0.1952
Chlamydia trachomatis glycogen phosphorylase 0.0112 0.6751 0.5
Brugia malayi carbohydrate phosphorylase 0.0112 0.6751 1
Echinococcus granulosus glycogen phosphorylase 0.0112 0.6751 1
Schistosoma mansoni glycogen phosphorylase 0.0112 0.6751 0.6751
Trypanosoma brucei RNA helicase, putative 0.0155 1 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.0112 0.6751 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0112 0.6751 1
Echinococcus multilocularis Glycosyl transferase, family 35 0.0112 0.6751 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0112 0.6751 0.5
Onchocerca volvulus Glycogen phosphorylase homolog 0.0112 0.6751 1
Echinococcus multilocularis glycogen phosphorylase 0.0112 0.6751 1
Giardia lamblia Glycogen phosphorylase 0.0112 0.6751 0.5
Loa Loa (eye worm) glycogen phosphorylase 0.0112 0.6751 1
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0048 0.1952 0.5
Schistosoma mansoni glycogen phosphorylase 0.0112 0.6751 0.6751

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0 % Antinociceptive activity in mouse assessed as inhibition of nicotin induced hypothermia at 10 mg/kg, sc ChEMBL. 17964169
Activity (functional) = 1 % Antinociceptive activity in acute pain mouse model at 10 mg/kg, sc by tail flick method ChEMBL. 17964169
Activity (functional) = 4 % Antinociceptive activity in acute pain mouse model at 10 mg/kg, sc by hot plate method ChEMBL. 17964169
Activity (functional) = 5 % Effect on rectal temperature in mouse at 5000 mg/kg, sc ChEMBL. 17964169
AD50 (functional) = 9 ug/kg Inhibition of nicotine-induced antinociception in sc dosed acute pain mouse model by tail flick method ChEMBL. 17964169
AD50 (functional) = 820 ug/kg Inhibition of nicotine-induced antinociception in sc dosed acute pain mouse model by hot plate method ChEMBL. 17964169
ED50 (functional) = 8.5 mg kg-1 Effect on locomotor activity in sc dosed mouse assessed as spontaneous activity ChEMBL. 17964169
Ki (binding) = 0.16 nM Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex ChEMBL. 17964169

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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