Detailed information for compound 345421

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 224.301 | Formula: C15H16N2
  • H donors: 1 H acceptors: 1 LogP: 2.17 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc2c(n1)cc1c(c2)C2CC1CNC2
  • InChi: 1S/C15H16N2/c1-9-2-3-10-5-13-11-4-12(8-16-7-11)14(13)6-15(10)17-9/h2-3,5-6,11-12,16H,4,7-8H2,1H3
  • InChiKey: ZESXLBONCPGUND-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
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
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0029 0.0839
Echinococcus multilocularis chromobox protein 1 0.0068 0.0111 0.3187
Schistosoma mansoni peroxidasin 0.0026 0.0008 0.0218
Schistosoma mansoni hypothetical protein 0.0029 0.0015 0.042
Onchocerca volvulus 0.003 0.0018 0.0018
Brugia malayi Peroxidasin 0.0026 0.0008 0.0008
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0038 0.0038 0.0038
Loa Loa (eye worm) hypothetical protein 0.4134 1 1
Onchocerca volvulus Phospholipase A2 homolog 0.4134 1 1
Schistosoma mansoni jumonji domain containing protein 0.0074 0.0126 0.3609
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0008 0.0008
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0064 0.0064
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0042 0.12
Schistosoma mansoni hypothetical protein 0.0166 0.035 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0029 0.0839
Onchocerca volvulus Alhambra homolog 0.0029 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0026 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0026 0.0008 0.0008
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0026 0.0026
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0038 0.2714
Loa Loa (eye worm) animal heme peroxidase 0.0026 0.0008 0.0008
Loa Loa (eye worm) blistered cuticle protein 3 0.0026 0.0008 0.0008
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0029 0.0029
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0015 0.0015
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0026 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0049 0.0064 0.0064
Echinococcus granulosus geminin 0.0166 0.035 1
Echinococcus granulosus peregrin 0.0029 0.0015 0.042
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0008 0.0008
Schistosoma mansoni peroxidasin 0.0026 0.0008 0.0218
Echinococcus granulosus peroxidasin 0.0026 0.0008 0.0218
Onchocerca volvulus 0.0026 0.0008 0.0008
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0045 0.0045
Schistosoma mansoni chromobox protein 0.0068 0.0111 0.3187
Onchocerca volvulus 0.0026 0.0008 0.0008
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.0173 0.4949
Loa Loa (eye worm) hypothetical protein 0.0026 0.0008 0.0008
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0045 0.3419
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0015 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0008 0.0008
Trichomonas vaginalis chromobox protein, putative 0.0068 0.0111 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0064 0.0064
Loa Loa (eye worm) animal heme peroxidase 0.0026 0.0008 0.0008
Brugia malayi PHD-finger family protein 0.0029 0.0015 0.0015
Onchocerca volvulus Chorion peroxidase homolog 0.0026 0.0008 0.0008
Loa Loa (eye worm) animal heme peroxidase 0.0026 0.0008 0.0008
Echinococcus granulosus jumonji domain containing protein 0.004 0.0042 0.12
Loa Loa (eye worm) hypothetical protein 0.0026 0.0008 0.0008
Echinococcus multilocularis peroxidasin 0.0026 0.0008 0.0218
Echinococcus multilocularis chromobox protein 1 0.0068 0.0111 0.3187
Loa Loa (eye worm) hypothetical protein 0.0026 0.0008 0.0008
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0008 0.0008
Echinococcus multilocularis geminin 0.0166 0.035 1
Brugia malayi hypothetical protein 0.0026 0.0008 0.0008
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0029 0.0839
Echinococcus multilocularis peregrin 0.0029 0.0015 0.042
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.0111 0.0111
Loa Loa (eye worm) hypothetical protein 0.0026 0.0008 0.0008
Brugia malayi jmjC domain containing protein 0.0094 0.0173 0.0173
Echinococcus granulosus chromobox protein 1 0.0068 0.0111 0.3187
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0089 0.0089
Onchocerca volvulus Phospholipase A2 homolog 0.4134 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.003 0.0018 0.0018
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0015 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0015 0.0015
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0029 0.0839
Loa Loa (eye worm) hypothetical protein 0.0026 0.0008 0.0008
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.0173 0.4949
Schistosoma mansoni hypothetical protein 0.0033 0.0026 0.0756
Brugia malayi Heterochromatin protein 1 0.0068 0.0111 0.0111
Loa Loa (eye worm) hypothetical protein 0.0026 0.0008 0.0008
Onchocerca volvulus 0.0026 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0033 0.0026 0.0026
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0045 0.3419
Schistosoma mansoni chromobox protein 0.0068 0.0111 0.3187
Brugia malayi jmjC domain containing protein 0.0035 0.0029 0.0029
Onchocerca volvulus Peroxidasin homolog 0.0026 0.0008 0.0008
Plasmodium falciparum phd finger protein, putative 0.0029 0.0015 0.5
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0015 0.042
Loa Loa (eye worm) hypothetical protein 0.0026 0.0008 0.0008
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0038 0.2714
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0038 0.0038
Giardia lamblia PHD finger protein 15 0.0029 0.0015 0.5
Schistosoma mansoni hypothetical protein 0.0166 0.035 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0015 0.042
Loa Loa (eye worm) hypothetical protein 0.0026 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.4134 1 1
Trichomonas vaginalis chromobox protein, putative 0.0068 0.0111 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0015 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0008 0.0008
Brugia malayi chromobox protein homolog 3 0.0038 0.0038 0.0038
Onchocerca volvulus Dual oxidase homolog 0.0026 0.0008 0.0008
Brugia malayi Blistered cuticle protein 3 0.0026 0.0008 0.0008
Onchocerca volvulus Peroxidase homolog 0.0026 0.0008 0.0008
Echinococcus granulosus chromobox protein 1 0.0068 0.0111 0.3187
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0015 0.042
Onchocerca volvulus Peroxidase homolog 0.0026 0.0008 0.0008
Brugia malayi Bromodomain containing protein 0.0029 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0026 0.0008 0.0008
Onchocerca volvulus Peroxidasin homolog 0.0026 0.0008 0.0008
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0008 0.0008
Loa Loa (eye worm) animal heme peroxidase 0.0026 0.0008 0.0008

Activities

Activity type Activity value Assay description Source Reference
Efficacy (functional) = 160 % Efficacy against human Nicotinic acetylcholine receptor alpha4-beta2 expressed in Xenopus oocytes at 10 uM relative to 10 uM nicotine ChEMBL. 16171993
Efficacy (functional) = 160 % Efficacy against human Nicotinic acetylcholine receptor alpha4-beta2 expressed in Xenopus oocytes at 10 uM relative to 10 uM nicotine ChEMBL. 16171993
Inhibition (functional) = 140 % Percent inhibition against 10 uM nicotine binding to human Nicotinic acetylcholine receptor alpha4-beta2 expressed in Xenopus oocytes at 10 uM ChEMBL. 16171993
Inhibition (functional) = 140 % Percent inhibition against 10 uM nicotine binding to human Nicotinic acetylcholine receptor alpha4-beta2 expressed in Xenopus oocytes at 10 uM ChEMBL. 16171993
Ki (binding) = 0.76 nM Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine ChEMBL. 16171993
Ki (binding) = 0.76 nM Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine ChEMBL. 16171993

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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