Detailed information for compound 255656

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 188.269 | Formula: C12H16N2
  • H donors: 0 H acceptors: 1 LogP: 1.67 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1C2CCC1c1cnccc1CC2
  • InChi: 1S/C12H16N2/c1-14-10-3-2-9-6-7-13-8-11(9)12(14)5-4-10/h6-8,10,12H,2-5H2,1H3
  • InChiKey: AKIHOESVDZLTDO-UHFFFAOYSA-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
Torpedo californica Acetylcholine receptor Starlite/ChEMBL References
Rattus norvegicus Neuronal acetylcholine receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Neuronal acetylcholine receptor   452 aa 373 aa 32.4 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor   452 aa 458 aa 40.2 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Acetylcholine receptor   522 aa 518 aa 34.8 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 478 aa 29.7 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 460 aa 38.7 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor   452 aa 487 aa 33.7 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor   452 aa 476 aa 32.6 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Neuronal acetylcholine receptor   452 aa 471 aa 35.9 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 372 aa 20.7 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 471 aa 35.0 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor   452 aa 504 aa 40.7 %
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit Neuronal acetylcholine receptor   452 aa 458 aa 33.0 %
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 Neuronal acetylcholine receptor   452 aa 387 aa 31.8 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 463 aa 34.8 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 462 aa 36.6 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein Neuronal acetylcholine receptor   452 aa 441 aa 34.9 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 504 aa 36.7 %
Loa Loa (eye worm) hypothetical protein Neuronal acetylcholine receptor   452 aa 493 aa 39.8 %
Onchocerca volvulus Putative zinc finger protein Neuronal acetylcholine receptor   452 aa 506 aa 38.1 %
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein Acetylcholine receptor   522 aa 532 aa 22.4 %
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 Neuronal acetylcholine receptor   452 aa 387 aa 31.5 %
Brugia malayi Cation transporter family protein Neuronal acetylcholine receptor   452 aa 472 aa 33.9 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Neuronal acetylcholine receptor   452 aa 364 aa 27.7 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor   452 aa 471 aa 40.1 %
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit Neuronal acetylcholine receptor   452 aa 473 aa 35.7 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Neuronal acetylcholine receptor   452 aa 497 aa 37.2 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 463 aa 34.8 %
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit Neuronal acetylcholine receptor   452 aa 459 aa 32.2 %
Echinococcus multilocularis glycine receptor subunit alpha 1 Neuronal acetylcholine receptor   452 aa 377 aa 22.5 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein Neuronal acetylcholine receptor   452 aa 483 aa 21.9 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor   452 aa 444 aa 33.3 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Neuronal acetylcholine receptor   452 aa 495 aa 39.0 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Neuronal acetylcholine receptor   452 aa 460 aa 38.9 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 434 aa 34.3 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor   452 aa 497 aa 37.4 %
Loa Loa (eye worm) hypothetical protein Neuronal acetylcholine receptor   452 aa 458 aa 34.7 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Neuronal acetylcholine receptor   452 aa 485 aa 34.2 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor   452 aa 485 aa 34.8 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor   452 aa 471 aa 40.1 %
Schistosoma mansoni nAChR subunit Neuronal acetylcholine receptor   452 aa 370 aa 34.3 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Neuronal acetylcholine receptor   452 aa 384 aa 41.1 %
Onchocerca volvulus Acetylcholine receptor   522 aa 425 aa 24.9 %
Echinococcus multilocularis nAChR subunit Neuronal acetylcholine receptor   452 aa 467 aa 28.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0443 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0443 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0443 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0443 1 1
Loa Loa (eye worm) oxidoreductase 0.0443 1 1
Schistosoma mansoni pol-related 0.0443 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0443 1 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0128 0.2237 0.5
Entamoeba histolytica aldose reductase, putative 0.0443 1 1
Echinococcus multilocularis aldo keto reductase 0.0443 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0443 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0443 1 1
Onchocerca volvulus 0.0443 1 1
Entamoeba histolytica aldose reductase, putative 0.0443 1 1
Echinococcus multilocularis aldehyde reductase 0.0315 0.6834 0.6834
Echinococcus granulosus aldo keto reductase 0.0443 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0443 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0443 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0128 0.2237 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0443 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0443 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0443 1 1
Schistosoma mansoni potassium channel beta 0.0128 0.2237 0.2237
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0128 0.2237 0.2237
Trichomonas vaginalis aldo-keto reductase, putative 0.0443 1 1
Plasmodium falciparum aldo-keto reductase, putative 0.0128 0.2237 0.5
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0443 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0443 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0443 1 1
Echinococcus granulosus hypothetical protein 0.0443 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0443 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0443 1 1
Brugia malayi NADH-dependent xylose reductase 0.0128 0.2237 0.2237
Mycobacterium leprae Conserved hypothetical protein 0.0315 0.6834 0.5922
Onchocerca volvulus 0.0443 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0443 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0443 1 1
Leishmania major prostaglandin f synthase, putative 0.0443 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0443 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0443 1 1
Plasmodium vivax aldehyde reductase, putative 0.0128 0.2237 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0443 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0443 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0443 1 1
Onchocerca volvulus 0.0443 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0443 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0443 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0443 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0443 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0443 1 1
Trypanosoma cruzi aldo-keto reductase 0.0443 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0443 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0443 1 1
Echinococcus multilocularis aldo keto reductase 0.0443 1 1
Loa Loa (eye worm) oxidoreductase 0.0443 1 1
Onchocerca volvulus 0.0128 0.2237 0.2237
Leishmania major aldo-keto reductase-like protein 0.0443 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0443 1 1
Entamoeba histolytica aldose reductase, putative 0.0443 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0443 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0443 1 1
Onchocerca volvulus 0.0443 1 1
Schistosoma mansoni aldo-keto reductase 0.0443 1 1
Echinococcus granulosus aldo keto reductase 0.0443 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0443 1 1
Toxoplasma gondii aldose reductase, putative 0.0443 1 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0128 0.2237 0.2237
Echinococcus multilocularis aldo keto reductase 0.0443 1 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0128 0.2237 0.2237
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0128 0.2237 0.2237
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0443 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0443 1 1
Echinococcus granulosus aldo keto reductase 0.0443 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0443 1 1
Echinococcus multilocularis aldo keto reductase 0.0443 1 1
Trypanosoma brucei prostaglandin f synthase 0.0443 1 1
Loa Loa (eye worm) oxidoreductase 0.0443 1 1
Mycobacterium ulcerans oxidoreductase 0.0443 1 1
Onchocerca volvulus 0.0443 1 1
Loa Loa (eye worm) oxidoreductase 0.0443 1 1
Giardia lamblia Aldose reductase 0.0443 1 0.5
Schistosoma mansoni aldo-keto reductase 0.0443 1 1
Echinococcus granulosus aldehyde reductase 0.0315 0.6834 0.6834
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0443 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0443 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0443 1 1
Onchocerca volvulus 0.0443 1 1
Echinococcus granulosus voltage gated potassium channel subunit 0.0128 0.2237 0.2237
Loa Loa (eye worm) oxidoreductase 0.0443 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0443 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0443 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0443 1 1
Giardia lamblia Aldose reductase 0.0443 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0443 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0443 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0443 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 500 nM Effective dose required to produce prostration after injection into rat's fourth ventricle ChEMBL. 3346870
IC50 (binding) = 0.0000008 M inhibition of (-)-[3H]-nicotine binding to torpedo electroplax membranes ChEMBL. 3346870
IC50 (binding) = 0.0000008 M inhibition of (-)-[3H]-nicotine binding to torpedo electroplax membranes ChEMBL. 3346870
IC50 (binding) = 0.000001 M Inhibition of (-)-[3H]-nicotine binding to rat brain membranes ChEMBL. 3346870
IC50 (binding) = 0.000001 M Inhibition of (-)-[3H]-nicotine binding to rat brain membranes ChEMBL. 3346870
IC50 (binding) = 0.000002 M Inhibition of [3H]-MCC binding to torpedo electroplax membranes ChEMBL. 3346870
IC50 (binding) = 0.000002 M Inhibition of [3H]-MCC binding to torpedo electroplax membranes ChEMBL. 3346870
IC50 (binding) = 0.000003 M Inhibition of [3H]-MCC binding to rat brain membranes ChEMBL. 3346870
IC50 (binding) = 0.000003 M Inhibition of [3H]-MCC binding to rat brain membranes ChEMBL. 3346870
Relative potency (binding) = 0.0005 Potency relative to PHT in torpedo electroplax membranes ([3H]-MCC binding) ChEMBL. 3346870
Relative potency (binding) = 0.00125 Potency relative to PHT in torpedo electroplax membranes ([3H]-nicotine binding) ChEMBL. 3346870
Relative potency (binding) = 0.0033 Potency relative to PHT in rat brain membranes ([3H]-MCC binding) ChEMBL. 3346870
Relative potency (binding) = 0.005 Potency relative to PHT in rat brain membranes ([3H]-nicotine binding) ChEMBL. 3346870
Relative potency (binding) = 0.0005 Potency relative to PHT in torpedo electroplax membranes ([3H]-MCC binding) ChEMBL. 3346870
Relative potency (binding) = 0.00125 Potency relative to PHT in torpedo electroplax membranes ([3H]-nicotine binding) ChEMBL. 3346870
Relative potency (binding) = 0.0033 Potency relative to PHT in rat brain membranes ([3H]-MCC binding) ChEMBL. 3346870
Relative potency (binding) = 0.005 Potency relative to PHT in rat brain membranes ([3H]-nicotine binding) ChEMBL. 3346870
Relative potency (functional) = 0.02 Potency of the compound for prostration assay, relative to PHT ChEMBL. 3346870

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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