Detailed information for compound 1569014

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.566 | Formula: C28H32N2O
  • H donors: 1 H acceptors: 1 LogP: 5.92 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1c1ccccc1)NCC1CCCN(C1)CCCc1ccccc1
  • InChi: 1S/C28H32N2O/c31-28(27-18-8-7-17-26(27)25-15-5-2-6-16-25)29-21-24-14-10-20-30(22-24)19-9-13-23-11-3-1-4-12-23/h1-8,11-12,15-18,24H,9-10,13-14,19-22H2,(H,29,31)
  • InChiKey: MMMOKQFLXYDLPR-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 4 (neuronal) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 Get druggable targets OG5_128160 All targets in OG5_128160
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Get druggable targets OG5_128160 All targets in OG5_128160
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Get druggable targets OG5_128160 All targets in OG5_128160
Onchocerca volvulus Putative nachr subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Get druggable targets OG5_128160 All targets in OG5_128160

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
Onchocerca volvulus 0.0015 0.0422 0.0422
Echinococcus granulosus glycine receptor subunit beta 0.0015 0.0422 0.0864
Schistosoma mansoni dishevelled 0.001 0.0146 0.048
Schistosoma mansoni hypothetical protein 0.0017 0.051 0.1671
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0101 0.4879 0.4879
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0015 0.0422 0.0422
Loa Loa (eye worm) hypothetical protein 0.0008 0.0059 0.0059
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0015 0.0422 0.0422
Brugia malayi Latrophilin receptor protein 2 0.0017 0.051 0.051
Brugia malayi isocitrate dehydrogenase 0.0017 0.0515 0.0515
Echinococcus granulosus GPCR family 2 0.0017 0.051 0.1046
Loa Loa (eye worm) hypothetical protein 0.0008 0.0059 0.0059
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0015 0.0422 0.0422
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.001 0.0146 0.03
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.051 0.1046
Loa Loa (eye worm) hypothetical protein 0.0101 0.4879 0.4879
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0422 0.0422
Brugia malayi Cation transporter family protein 0.0015 0.0422 0.0422
Echinococcus multilocularis segment polarity protein dishevelled 0.001 0.0146 0.03
Loa Loa (eye worm) hypothetical protein 0.0008 0.0059 0.0059
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0101 0.4879 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.0059 0.0059
Schistosoma mansoni regulator of G protein signaling 0.001 0.0146 0.048
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0008 0.0059 0.0059
Brugia malayi regulator of G-protein signaling egl-10 0.001 0.0146 0.0146
Schistosoma mansoni hypothetical protein 0.0017 0.051 0.1671
Loa Loa (eye worm) hypothetical protein 0.0015 0.0422 0.0422
Onchocerca volvulus 0.0008 0.0059 0.0059
Loa Loa (eye worm) hypothetical protein 0.0015 0.0422 0.0422
Echinococcus granulosus regulator of G protein signaling 7 0.001 0.0146 0.03
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.1524 0.1524
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3053 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0422 0.0864
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0422 0.0864
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0515 0.1056
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0015 0.0422 0.0864
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0008 0.0059 0.0059
Brugia malayi Cation transporter family protein 0.0015 0.0422 0.0422
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.3053 0.3053
Echinococcus multilocularis GPCR, family 2 0.0017 0.051 0.1046
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0515 0.1056
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0015 0.0422 0.0422
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0015 0.0422 0.1381
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0015 0.0422 0.0864
Loa Loa (eye worm) hypothetical protein 0.0015 0.0422 0.0422
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0422 0.0864
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0015 0.0422 0.0864
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.2398 0.2398
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0015 0.0422 0.0422
Echinococcus multilocularis segment polarity protein dishevelled 0.001 0.0146 0.03
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.0515 0.5
Onchocerca volvulus 0.0015 0.0422 0.0422
Echinococcus multilocularis tar DNA binding protein 0.0066 0.3053 0.6257
Onchocerca volvulus 0.0008 0.0059 0.0059
Echinococcus granulosus regulator of G protein signaling 7 0.001 0.0146 0.03
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0515 0.1056
Onchocerca volvulus 0.0015 0.0422 0.0422
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0515 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0422 0.0422
Schistosoma mansoni nAChR subunit 0.0015 0.0422 0.1381
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0422 0.0422
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.051 0.1046
Schistosoma mansoni nAChR subunit 0.0015 0.0422 0.1381
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0422 0.0422
Entamoeba histolytica hypothetical protein 0.0008 0.0059 1
Schistosoma mansoni z-protein (S1r protein) 0.001 0.0146 0.048
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.051 0.1046
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0015 0.0422 0.1381
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0515 0.1056
Echinococcus granulosus glycine receptor subunit beta 0.0015 0.0422 0.0864
Trichomonas vaginalis ras GTP exchange factor, son of sevenless, putative 0.0007 0 0.5
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0101 0.4879 1
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0015 0.0422 0.0422
Schistosoma mansoni dishevelled 0.001 0.0146 0.048
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0015 0.0422 0.0422
Loa Loa (eye worm) hypothetical protein 0.0036 0.1524 0.1524
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0422 0.1381
Loa Loa (eye worm) hypothetical protein 0.0015 0.0422 0.0422
Loa Loa (eye worm) hypothetical protein 0.001 0.0146 0.0146
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.2398 0.2398
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0.0515 0.5
Loa Loa (eye worm) ACC-1 protein 0.0015 0.0422 0.0422
Schistosoma mansoni nAChR subunit 0.0015 0.0422 0.1381
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0515 0.1056
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0101 0.4879 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.2398 0.2398
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0017 0.0515 0.5
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0015 0.0422 0.0864
Onchocerca volvulus 0.0015 0.0422 0.0422
Loa Loa (eye worm) RNA binding protein 0.0066 0.3053 0.3053
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0422 0.1381
Loa Loa (eye worm) hypothetical protein 0.001 0.0146 0.0146
Loa Loa (eye worm) hypothetical protein 0.0015 0.0422 0.0422
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0017 0.0515 0.5
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.001 0.0146 0.0146
Loa Loa (eye worm) hypothetical protein 0.0015 0.0422 0.0422
Loa Loa (eye worm) hypothetical protein 0.0008 0.0059 0.0059
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0015 0.0422 0.0864
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.3053 0.3053
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.051 0.1046
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.001 0.0146 0.0146
Schistosoma mansoni nAChR subunit 0.0015 0.0422 0.1381
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0515 0.1687
Echinococcus multilocularis glycine receptor subunit beta 0.0015 0.0422 0.0864
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0422 0.0422
Loa Loa (eye worm) hypothetical protein 0.0015 0.0422 0.0422
Loa Loa (eye worm) hypothetical protein 0.0015 0.0422 0.0422
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.051 0.051
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0008 0.0059 0.0194
Schistosoma mansoni nAChR subunit 0.0015 0.0422 0.1381
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.001 0.0146 0.048
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0101 0.4879 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0422 0.0422
Loa Loa (eye worm) hypothetical protein 0.0008 0.0059 0.0059
Brugia malayi RNA binding protein 0.0066 0.3053 0.3053
Loa Loa (eye worm) hypothetical protein 0.0015 0.0422 0.0422
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0017 0.0515 1
Brugia malayi DIX domain containing protein 0.001 0.0146 0.0146
Brugia malayi TAR-binding protein 0.0066 0.3053 0.3053
Echinococcus granulosus segment polarity protein dishevelled 0.001 0.0146 0.03
Loa Loa (eye worm) LGC-31 protein 0.0015 0.0422 0.0422
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0422 0.0864
Loa Loa (eye worm) hypothetical protein 0.0008 0.0059 0.0059
Loa Loa (eye worm) hypothetical protein 0.0015 0.0422 0.0422
Loa Loa (eye worm) hypothetical protein 0.0015 0.0422 0.0422
Loa Loa (eye worm) ACC-1 protein 0.0015 0.0422 0.0422
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0015 0.0422 0.0864
Schistosoma mansoni dep domain containing protein 0.001 0.0146 0.048
Loa Loa (eye worm) hypothetical protein 0.0008 0.0059 0.0059
Schistosoma mansoni hypothetical protein 0.0017 0.051 0.1671
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0515 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0422 0.1381
Loa Loa (eye worm) hypothetical protein 0.0015 0.0422 0.0422
Brugia malayi hypothetical protein 0.001 0.0146 0.0146
Schistosoma mansoni hypothetical protein 0.0036 0.1524 0.4993
Echinococcus multilocularis nAChR subunit 0.0015 0.0422 0.0864
Echinococcus multilocularis regulator of G protein signaling 7 0.001 0.0146 0.03
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.001 0.0146 0.0146
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0008 0.0059 0.0194
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0101 0.4879 1
Echinococcus granulosus Pleckstrin G protein interacting region 0.001 0.0146 0.03
Brugia malayi Cation transporter family protein 0.0015 0.0422 0.0422
Loa Loa (eye worm) DIX domain-containing protein 0.001 0.0146 0.0146
Trichomonas vaginalis guanine nucleotide exchange factor, putative 0.0007 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0066 0.3053 0.6257
Loa Loa (eye worm) hypothetical protein 0.0015 0.0422 0.0422
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0515 0.0515
Schistosoma mansoni nAChR subunit 0.0015 0.0422 0.1381
Loa Loa (eye worm) hypothetical protein 0.0017 0.051 0.051
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0015 0.0422 0.0864
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3053 1
Onchocerca volvulus Putative nachr subunit 0.0101 0.4879 0.4879
Schistosoma mansoni hypothetical protein 0.0017 0.051 0.1671
Loa Loa (eye worm) hypothetical protein 0.0015 0.0422 0.0422
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0515 1
Echinococcus multilocularis regulator of G protein signaling 7 0.001 0.0146 0.03
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0015 0.0422 0.0422
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0015 0.0422 0.0864
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0008 0.0059 0.0059
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0515 1
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0015 0.0422 0.1381
Echinococcus granulosus nAChR subunit 0.0015 0.0422 0.0864
Echinococcus multilocularis nAChR subunit 0.0008 0.0059 0.0122
Trichomonas vaginalis ras GTP exchange factor, putative 0.0007 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3053 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0422 0.0422
Onchocerca volvulus 0.0015 0.0422 0.0422
Brugia malayi excitatory GABA receptor EXP-1A 0.0015 0.0422 0.0422
Echinococcus granulosus segment polarity protein dishevelled 0.001 0.0146 0.03
Loa Loa (eye worm) hypothetical protein 0.0199 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0422 0.0422
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0422 0.0422
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0422 0.0422
Schistosoma mansoni neurotransmitter gated ion channel 0.0008 0.0059 0.0194
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0101 0.4879 0.4879
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0422 0.0422
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.051 0.051
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0199 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0515 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0422 0.0864
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0008 0.0059 0.0059
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0015 0.0422 0.0422
Loa Loa (eye worm) TAR-binding protein 0.0066 0.3053 0.3053
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.001 0.0146 0.0146
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0422 0.0422
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0015 0.0422 0.0422
Onchocerca volvulus 0.0015 0.0422 0.0422
Loa Loa (eye worm) hypothetical protein 0.0015 0.0422 0.0422
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3053 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0422 0.0864
Onchocerca volvulus 0.001 0.0146 0.0146
Echinococcus multilocularis glycine receptor subunit beta 0.0015 0.0422 0.0864
Loa Loa (eye worm) hypothetical protein 0.001 0.0146 0.0146
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0515 0.0515
Brugia malayi hypothetical protein 0.001 0.0146 0.0146
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0015 0.0422 0.0864
Trichomonas vaginalis ras GTP exchange factor, putative 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0.0059 0.0059
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0015 0.0422 0.0422
Echinococcus granulosus nAChR subunit 0.0008 0.0059 0.0122
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0101 0.4879 1
Schistosoma mansoni nAChR subunit 0.0015 0.0422 0.1381
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0515 0.1056
Loa Loa (eye worm) GABA receptor subunit 0.0008 0.0059 0.0059
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3053 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.2398 0.2398

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1 Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis ChEMBL. 22285942
IC50 (functional) = 4.7 Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis ChEMBL. 22285942

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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