Detailed information for compound 1791478

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 352.814 | Formula: C20H17ClN2O2
  • H donors: 1 H acceptors: 2 LogP: 4.99 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)c1cnc(c(c1)C(=O)c1ccc(cc1)Cl)N
  • InChi: 1S/C20H17ClN2O2/c1-2-25-17-9-5-13(6-10-17)15-11-18(20(22)23-12-15)19(24)14-3-7-16(21)8-4-14/h3-12H,2H2,1H3,(H2,22,23)
  • InChiKey: PJHSLGPTUQHJCV-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
Homo sapiens cholinergic receptor, nicotinic, alpha 7 (neuronal) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum ko:K04809 cholinergic receptor, nicotinic, alpha 7, putative Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum IPR006201,Neurotransmitter-gated ion-channel;IPR006029,Neurotransmitter-gated ion-channel transmembrane region,domain-containing Get druggable targets OG5_130932 All targets in OG5_130932
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Brugia malayi Cation transporter family protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) Get druggable targets OG5_130932 All targets in OG5_130932

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi acetylcholine receptor alpha subunit precursor, putative cholinergic receptor, nicotinic, alpha 7 (neuronal) 502 aa 513 aa 33.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0142 0.0366 0.5
Schistosoma mansoni axis inhibition protein axin 0.0142 0.0366 0.0316
Entamoeba histolytica hypothetical protein 0.0142 0.0366 0.5
Loa Loa (eye worm) PXA domain-containing protein 0.0142 0.0366 0.0366
Loa Loa (eye worm) hypothetical protein 0.0142 0.0366 0.0366
Brugia malayi PXA domain containing protein 0.0142 0.0366 0.0316
Echinococcus multilocularis beta adrenergic receptor kinase 0.0146 0.0392 0.003
Schistosoma mansoni serine/threonine protein kinase 0.1428 1 1
Brugia malayi Regulator of G protein signaling domain containing protein 0.0142 0.0366 0.0316
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.1428 1 1
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.1286 0.8932 1
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0142 0.0366 0.0366
Loa Loa (eye worm) RGS-3 protein 0.0142 0.0366 0.0366
Echinococcus multilocularis G protein coupled receptor kinase 6 0.1286 0.8932 1
Schistosoma mansoni serine/threonine protein kinase 0.0146 0.0392 0.0342
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.1286 0.8932 0.8927
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.1286 0.8932 0.8932
Schistosoma mansoni regulator of G protein signaling 0.0142 0.0366 0.0316
Loa Loa (eye worm) hypothetical protein 0.0101 0.0052 0.0052
Trichomonas vaginalis conserved hypothetical protein 0.0142 0.0366 0.5
Brugia malayi A-kinase anchor protein 10, precursor 0.0142 0.0366 0.0316
Schistosoma mansoni axis inhibition protein axin 0.0142 0.0366 0.0316
Loa Loa (eye worm) hypothetical protein 0.0142 0.0366 0.0366
Schistosoma mansoni regulator of G protein signaling 0.0142 0.0366 0.0316
Brugia malayi PXA domain containing protein 0.0142 0.0366 0.0316
Loa Loa (eye worm) hypothetical protein 0.0142 0.0366 0.0366
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0146 0.0392 0.0392
Schistosoma mansoni z-protein (S1r protein) 0.0142 0.0366 0.0316
Loa Loa (eye worm) hypothetical protein 0.0142 0.0366 0.0366
Echinococcus granulosus beta-adrenergic receptor kinase 0.0146 0.0392 0.003
Entamoeba histolytica hypothetical protein 0.0142 0.0366 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.0052 0.0052
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0142 0.0366 0.5
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0142 0.0366 0.0316
Schistosoma mansoni regulator of G protein signaling 0.0142 0.0366 0.0316
Trichomonas vaginalis conserved hypothetical protein 0.0142 0.0366 0.5
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0142 0.0366 0.0316
Loa Loa (eye worm) hypothetical protein 0.0142 0.0366 0.0366
Trichomonas vaginalis conserved hypothetical protein 0.0142 0.0366 0.5
Schistosoma mansoni regulator of G protein signaling 0.0142 0.0366 0.0316
Loa Loa (eye worm) hypothetical protein 0.0142 0.0366 0.0366
Brugia malayi regulator of G-protein signaling egl-10 0.0142 0.0366 0.0316
Brugia malayi hypothetical protein 0.0142 0.0366 0.0316
Trichomonas vaginalis conserved hypothetical protein 0.0142 0.0366 0.5
Onchocerca volvulus 0.0101 0.0052 0.5
Onchocerca volvulus 0.0101 0.0052 0.5
Entamoeba histolytica hypothetical protein 0.0142 0.0366 0.5
Brugia malayi Regulator of G protein signaling domain containing protein 0.0142 0.0366 0.0316
Brugia malayi regulator of G-protein signaling rgs-7 0.0142 0.0366 0.0316
Schistosoma mansoni serine/threonine protein kinase 0.0146 0.0392 0.0342
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0142 0.0366 0.0316
Schistosoma mansoni regulator of G protein signaling 0.0142 0.0366 0.0316
Onchocerca volvulus 0.0101 0.0052 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0142 0.0366 0.5
Brugia malayi hypothetical protein 0.0142 0.0366 0.0316
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.1286 0.8932 0.8932

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 500 % Type-1 positive allosteric modulation of human alpha7 nAChR expressed in Xenopus oocytes assessed as maximum modulation of nicotine EC5 response at 10 uM by two-electrode voltage clamp method relative to control ChEMBL. 24098954
EC50 (binding) = 2.5 uM Type-1 positive allosteric modulation of human alpha7 nAChR expressed in Xenopus oocytes assessed as maximum modulation of nicotine EC5 response by two-electrode voltage clamp method ChEMBL. 24098954

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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