Detailed information for compound 157726

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 198.649 | Formula: C9H11ClN2O
  • H donors: 1 H acceptors: 1 LogP: 1.22 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccncc1OC[C@@H]1CCN1
  • InChi: 1S/C9H11ClN2O/c10-8-2-3-11-5-9(8)13-6-7-1-4-12-7/h2-3,5,7,12H,1,4,6H2/t7-/m0/s1
  • InChiKey: LZFQDLKJNCGYHQ-ZETCQYMHSA-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
Loa Loa (eye worm) integrin alpha pat-2 0.0286 0.1377 0.5871
Loa Loa (eye worm) hypothetical protein 0.0218 0.1024 0.4366
Echinococcus granulosus Aminotransferase class III 0.0275 0.1319 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0035 0.0065 0.5
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0035 0.0065 0.5
Mycobacterium ulcerans hypothetical protein 0.1933 1 1
Echinococcus multilocularis ornithine aminotransferase 0.0275 0.1319 1
Echinococcus multilocularis integrin alpha ps 0.0129 0.0558 0.423
Loa Loa (eye worm) pax transcription factor protein 2 0.0471 0.2345 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.0065 0.0493
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0275 0.1319 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.1933 1 1
Trypanosoma cruzi aminopeptidase, putative 0.0035 0.0065 1
Loa Loa (eye worm) aminopeptidase N 0.0035 0.0065 0.0277
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0275 0.1319 0.1262
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0035 0.0065 0.0493
Mycobacterium tuberculosis Probable aminotransferase 0.1933 1 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0035 0.0065 1
Schistosoma mansoni integrin alpha-ps 0.0067 0.0233 0.1766
Echinococcus granulosus integrin alpha ps 0.0062 0.0205 0.1116
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0035 0.0065 0.0493
Mycobacterium ulcerans L-lysine aminotransferase 0.0275 0.1319 0.1262
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0035 0.0065 1
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0275 0.1319 0.1262
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0275 0.1319 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0275 0.1319 0.55
Loa Loa (eye worm) hypothetical protein 0.0067 0.0233 0.0994
Brugia malayi Pax transcription factor protein 2 0.0471 0.2345 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0035 0.0065 0.5
Schistosoma mansoni integrin alpha 0.0129 0.0558 0.423
Echinococcus multilocularis integrin alpha ps 0.0129 0.0558 0.423
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0275 0.1319 0.1262
Echinococcus granulosus ornithine aminotransferase 0.0275 0.1319 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.1933 1 1
Entamoeba histolytica aminopeptidase, putative 0.0035 0.0065 0.5
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0275 0.1319 0.5
Mycobacterium ulcerans acetylornithine aminotransferase 0.0275 0.1319 0.1262
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0218 0.1024 0.4205
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0035 0.0065 0.0493
Schistosoma mansoni integrin alpha-ps 0.0129 0.0558 0.423
Echinococcus multilocularis Aminotransferase class III 0.0275 0.1319 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0275 0.1319 0.5
Plasmodium falciparum ornithine aminotransferase 0.0275 0.1319 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.1933 1 1
Echinococcus multilocularis ornithine aminotransferase 0.0275 0.1319 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0035 0.0065 0.5
Echinococcus multilocularis integrin alpha 3 0.0062 0.0205 0.1554
Echinococcus multilocularis aminopeptidase N 0.0035 0.0065 0.0493
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0035 0.0065 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.0065 0.0493
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.0065 0.0493
Plasmodium vivax ornithine aminotransferase, putative 0.0275 0.1319 0.5
Schistosoma mansoni hypothetical protein 0.0062 0.0205 0.1554
Echinococcus granulosus integrin alpha ps 0.0129 0.0558 0.3931
Onchocerca volvulus 0.0471 0.2345 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.0065 0.0493
Echinococcus granulosus integrin alpha 3 0.0062 0.0205 0.1116
Loa Loa (eye worm) hypothetical protein 0.0062 0.0205 0.0874
Loa Loa (eye worm) hypothetical protein 0.0067 0.0233 0.0994
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.0065 0.0493
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0275 0.1319 0.1262
Echinococcus multilocularis integrin alpha ps 0.0062 0.0205 0.1554
Brugia malayi Integrin alpha pat-2 precursor 0.0129 0.0558 0.2162

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 260 nM Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand ChEMBL. 9873625
Ki (binding) = 260 nM Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand ChEMBL. 9873625
MED (functional) > 62 uM kg-1 Analgesic activity in a mouse hot plate assay ChEMBL. 9873625
MED (functional) > 62 uM kg-1 Analgesic activity in a mouse hot plate assay ChEMBL. 9873625

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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