Detailed information for compound 157988

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 189.214 | Formula: C10H11N3O
  • H donors: 1 H acceptors: 2 LogP: 0.31 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cncc(c1)OC[C@@H]1CCN1
  • InChi: 1S/C10H11N3O/c11-4-8-3-10(6-12-5-8)14-7-9-1-2-13-9/h3,5-6,9,13H,1-2,7H2/t9-/m0/s1
  • InChiKey: ISSQQBRZUZWUDW-VIFPVBQESA-N  

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 neuronal acetylcholine receptor subunit alpha 4 0.0023 0.1967 0.1983
Brugia malayi Cation transporter family protein 0.0023 0.1967 0.1983
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0012 0.0058 0.0059
Entamoeba histolytica protein kinase, putative 0.0051 0.7243 1
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0023 0.1967 0.1983
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0012 0.0058 0.0059
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0023 0.1967 0.1967
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0023 0.1967 0.1983
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0023 0.1967 0.1983
Echinococcus multilocularis glycine receptor subunit beta 0.0023 0.1967 0.1983
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.1967 0.1983
Loa Loa (eye worm) hypothetical protein 0.0023 0.1967 0.1967
Echinococcus multilocularis nAChR subunit 0.0012 0.0058 0.0059
Entamoeba histolytica protein kinase domain containing protein 0.0051 0.7243 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0023 0.1967 0.1983
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0023 0.1967 0.1983
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.7243 0.7302
Loa Loa (eye worm) hypothetical protein 0.0012 0.0058 0.0058
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0023 0.1967 0.1983
Loa Loa (eye worm) LGC-31 protein 0.0023 0.1967 0.1967
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.7243 1
Echinococcus granulosus glycine receptor subunit beta 0.0023 0.1967 0.1983
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.7243 1
Brugia malayi excitatory GABA receptor EXP-1A 0.0023 0.1967 0.1983
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0051 0.7243 0.7302
Brugia malayi Cation transporter family protein 0.0023 0.1967 0.1983
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0023 0.1967 0.1983
Schistosoma mansoni nAChR subunit 0.0023 0.1967 0.1983
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0023 0.1967 0.1983
Echinococcus multilocularis dual specificity 0.0051 0.7243 0.7302
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0023 0.1967 0.1983
Onchocerca volvulus 0.0023 0.1967 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0058 0.0058
Echinococcus granulosus glycine receptor subunit alpha 1 0.0023 0.1967 0.1983
Loa Loa (eye worm) hypothetical protein 0.0023 0.1967 0.1967
Plasmodium falciparum MO15-related protein kinase 0.0012 0 0.5
Echinococcus multilocularis glycine receptor subunit beta 0.0023 0.1967 0.1983
Schistosoma mansoni nAChR subunit 0.0023 0.1967 0.1983
Loa Loa (eye worm) hypothetical protein 0.0023 0.1967 0.1967
Loa Loa (eye worm) hypothetical protein 0.0023 0.1967 0.1967
Entamoeba histolytica hypothetical protein 0.0012 0.0058 0.0081
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0012 0.0058 0.0059
Brugia malayi Cation transporter family protein 0.0023 0.1967 0.1983
Loa Loa (eye worm) hypothetical protein 0.0012 0.0058 0.0058
Loa Loa (eye worm) hypothetical protein 0.0023 0.1967 0.1967
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0023 0.1967 0.1983
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0012 0.0058 0.0059
Loa Loa (eye worm) hypothetical protein 0.0023 0.1967 0.1967
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0012 0.0058 0.0059
Echinococcus granulosus dual specificity 0.0051 0.7243 0.7302
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0023 0.1967 0.1983
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0023 0.1967 0.1983
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0023 0.1967 0.1983
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0051 0.7243 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0023 0.1967 0.1983
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0051 0.7243 0.5
Echinococcus granulosus serine:threonine protein kinase haspin 0.0066 0.9918 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.1967 0.1983
Loa Loa (eye worm) hypothetical protein 0.0012 0.0058 0.0058
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0023 0.1967 0.1983
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0023 0.1967 0.1983
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.1967 0.1967
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0023 0.1967 0.1983
Loa Loa (eye worm) hypothetical protein 0.0012 0.0058 0.0058
Loa Loa (eye worm) hypothetical protein 0.0023 0.1967 0.1967
Echinococcus multilocularis nAChR subunit 0.0023 0.1967 0.1983
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0023 0.1967 0.1983
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0023 0.1967 0.1967
Loa Loa (eye worm) hypothetical protein 0.0023 0.1967 0.1967
Loa Loa (eye worm) hypothetical protein 0.0012 0.0058 0.0058
Onchocerca volvulus 0.0023 0.1967 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.1967 0.1983
Loa Loa (eye worm) GABA receptor subunit 0.0012 0.0058 0.0058
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0023 0.1967 0.1983
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0023 0.1967 0.1983
Loa Loa (eye worm) hypothetical protein 0.0023 0.1967 0.1967
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.7243 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.1967 0.1967
Echinococcus granulosus dual specificity 0.0051 0.7243 0.7302
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0023 0.1967 0.1967
Onchocerca volvulus Putative nachr subunit 0.0023 0.1967 1
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0066 0.9918 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.1967 0.1967
Loa Loa (eye worm) ACC-1 protein 0.0023 0.1967 0.1967
Echinococcus granulosus dual specificity 0.0051 0.7243 0.7302
Loa Loa (eye worm) hypothetical protein 0.0023 0.1967 0.1967
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0012 0 0.5
Giardia lamblia Kinase, CMGC DYRK 0.0051 0.7243 1
Schistosoma mansoni nAChR subunit 0.0023 0.1967 0.1983
Schistosoma mansoni neurotransmitter gated ion channel 0.0012 0.0058 0.0059
Loa Loa (eye worm) haspin protein kinase 0.0066 0.9918 0.9918
Loa Loa (eye worm) hypothetical protein 0.0012 0.0058 0.0058
Schistosoma mansoni nAChR subunit 0.0023 0.1967 0.1983
Loa Loa (eye worm) hypothetical protein 0.0023 0.1967 0.1967
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0023 0.1967 0.1983
Onchocerca volvulus 0.0023 0.1967 1
Onchocerca volvulus 0.0023 0.1967 1
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0023 0.1967 0.1967
Loa Loa (eye worm) hypothetical protein 0.0023 0.1967 0.1967
Schistosoma mansoni nAChR subunit 0.0023 0.1967 0.1983
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0012 0.0058 0.0059
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0023 0.1967 0.1983
Echinococcus granulosus glycine receptor subunit beta 0.0023 0.1967 0.1983
Loa Loa (eye worm) ACC-1 protein 0.0023 0.1967 0.1967
Echinococcus granulosus glycine receptor subunit alpha 1 0.0023 0.1967 0.1983
Echinococcus granulosus nAChR subunit 0.0023 0.1967 0.1983
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.7243 1
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0023 0.1967 0.1983
Loa Loa (eye worm) hypothetical protein 0.0023 0.1967 0.1967
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.1967 0.1983
Loa Loa (eye worm) hypothetical protein 0.0023 0.1967 0.1967
Loa Loa (eye worm) hypothetical protein 0.0023 0.1967 0.1967
Loa Loa (eye worm) hypothetical protein 0.0023 0.1967 0.1967
Brugia malayi hypothetical protein 0.0066 0.9918 1
Schistosoma mansoni nAChR subunit 0.0023 0.1967 0.1983
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0023 0.1967 0.1983
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.1967 0.1983
Onchocerca volvulus 0.0023 0.1967 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0023 0.1967 0.1983
Echinococcus multilocularis dual specificity 0.0051 0.7243 0.7302
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0051 0.7243 1
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0023 0.1967 0.1983
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0023 0.1967 0.1967
Echinococcus granulosus serine:threonine protein kinase haspin 0.0066 0.9918 1
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0023 0.1967 0.1967
Brugia malayi GSG2 0.0066 0.9918 1
Loa Loa (eye worm) haspin protein kinase 0.0066 0.9918 0.9918
Onchocerca volvulus 0.0023 0.1967 1
Schistosoma mansoni hypothetical protein 0.0066 0.9918 1
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0023 0.1967 0.1983
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0023 0.1967 0.1983
Loa Loa (eye worm) hypothetical protein 0.0012 0.0058 0.0058
Echinococcus granulosus serine:threonine protein kinase haspin 0.0066 0.9918 1
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0023 0.1967 0.1983
Echinococcus multilocularis dual specificity 0.0051 0.7243 0.7302
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0023 0.1967 0.1983
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0051 0.7243 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.1967 0.1983
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0023 0.1967 0.1983
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0023 0.1967 0.1983
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0051 0.7243 0.7243
Schistosoma mansoni nAChR subunit 0.0023 0.1967 0.1983
Echinococcus granulosus nAChR subunit 0.0012 0.0058 0.0059
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0023 0.1967 0.1983
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0023 0.1967 0.1983
Loa Loa (eye worm) hypothetical protein 0.0012 0.0058 0.0058
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.7243 1
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0066 0.9918 1
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.7243 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.025 nM Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand ChEMBL. 9873625
Ki (binding) = 0.025 nM Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand ChEMBL. 9873625
MED (functional) > 6.2 uM kg-1 Analgesic activity in a mouse hot plate assay ChEMBL. 9873625
MED (functional) > 6.2 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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