Detailed information for compound 1493982

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 561.842 | Formula: C39H51N3
  • H donors: 0 H acceptors: 0 LogP: 6.89 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC1=CCCN(C1)CCCC#Cc1cc(C#CCCCN2CCC=C(C2)C)cc(c1)C#CCCCN1CCC=C(C1)C
  • InChi: 1S/C39H51N3/c1-34-16-13-25-40(31-34)22-10-4-7-19-37-28-38(20-8-5-11-23-41-26-14-17-35(2)32-41)30-39(29-37)21-9-6-12-24-42-27-15-18-36(3)33-42/h16-18,28-30H,4-6,10-15,22-27,31-33H2,1-3H3
  • InChiKey: DWFYNNQWDXKIDX-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 subunit alpha-6 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 alpha subunit 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
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 subunit alpha 8 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
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Neuronal acetylcholine receptor subunit alpha-6   493 aa 463 aa 39.3 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Neuronal acetylcholine receptor subunit alpha-6   493 aa 520 aa 36.0 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor subunit alpha-6   493 aa 486 aa 43.6 %
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein Neuronal acetylcholine receptor subunit alpha-6   493 aa 514 aa 23.9 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor subunit alpha-6   493 aa 486 aa 42.4 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Neuronal acetylcholine receptor subunit alpha-6   493 aa 459 aa 36.4 %
Onchocerca volvulus Neuronal acetylcholine receptor subunit alpha-6   493 aa 504 aa 35.1 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type des-2 homolog Neuronal acetylcholine receptor subunit alpha-6   493 aa 516 aa 26.4 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Neuronal acetylcholine receptor subunit alpha-6   493 aa 491 aa 27.5 %
Onchocerca volvulus Neuronal acetylcholine receptor subunit alpha-6   493 aa 474 aa 37.6 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor subunit alpha-6   493 aa 486 aa 42.4 %
Brugia malayi Cation transporter family protein Neuronal acetylcholine receptor subunit alpha-6   493 aa 477 aa 33.3 %
Onchocerca volvulus Neuronal acetylcholine receptor subunit alpha-6   493 aa 459 aa 36.4 %
Onchocerca volvulus Putative zinc finger protein Neuronal acetylcholine receptor subunit alpha-6   493 aa 504 aa 41.1 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Neuronal acetylcholine receptor subunit alpha-6   493 aa 474 aa 40.9 %
Onchocerca volvulus Neuronal acetylcholine receptor subunit alpha-6   493 aa 510 aa 38.2 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Neuronal acetylcholine receptor subunit alpha-6   493 aa 520 aa 40.2 %
Onchocerca volvulus Neuronal acetylcholine receptor subunit alpha-6   493 aa 576 aa 24.3 %
Echinococcus multilocularis nAChR subunit Neuronal acetylcholine receptor subunit alpha-6   493 aa 470 aa 26.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0338 0.4844 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0191 0.1842 0.5
Echinococcus granulosus serotonin transporter 0.0201 0.2059 1
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.059 1 1
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0338 0.4844 0.4798
Treponema pallidum sodium- and chloride- dependent transporter 0.0201 0.2059 0.5
Mycobacterium ulcerans acetolactate synthase 0.0338 0.4844 0.4798
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0191 0.1842 0.5
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.059 1 1
Loa Loa (eye worm) norepinephrine transporter 0.0201 0.2059 0.3927
Loa Loa (eye worm) solute carrier family 6 member 4 0.0201 0.2059 0.3927
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.059 1 1
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0338 0.4855 0.9258
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.059 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0201 0.2059 0.2059
Mycobacterium ulcerans hypothetical protein 0.0191 0.1842 0.1769
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0191 0.1842 0.5
Loa Loa (eye worm) hypothetical protein 0.0201 0.2059 0.3927
Loa Loa (eye worm) hypothetical protein 0.0201 0.2059 0.3927
Plasmodium falciparum acyl-CoA synthetase 0.0338 0.4844 0.5
Schistosoma mansoni acetolactate synthase 0.0504 0.8247 1
Loa Loa (eye worm) ILVBL protein 0.0357 0.5245 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0191 0.1842 0.5
Loa Loa (eye worm) serotonin transporter b 0.0201 0.2059 0.3927
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.059 1 1
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.059 1 1
Mycobacterium ulcerans hypothetical protein 0.059 1 1
Echinococcus multilocularis serotonin transporter 0.0201 0.2059 1
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0338 0.4844 0.4798
Onchocerca volvulus 0.0201 0.2059 1
Schistosoma mansoni acetolactate synthase 0.0504 0.8247 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0338 0.4844 0.5
Loa Loa (eye worm) hypothetical protein 0.0201 0.2059 0.3927

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.22 nM Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release ChEMBL. 21147530
Imax (functional) = 67 % Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release relative to nicotine ChEMBL. 21147530
Inhibition (functional) = 83 % Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release at 100 nM relative to control ChEMBL. 21147530

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

No literature references available for this target.

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