Detailed information for compound 1723660

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.487 | Formula: C21H29N5O3
  • H donors: 2 H acceptors: 3 LogP: 1.32 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1n[nH]c(c1)NC(=O)CCCN1CCCN(CC1)C(=O)C
  • InChi: 1S/C21H29N5O3/c1-16(27)26-12-4-11-25(13-14-26)10-3-5-21(28)22-20-15-19(23-24-20)17-6-8-18(29-2)9-7-17/h6-9,15H,3-5,10-14H2,1-2H3,(H2,22,23,24,28)
  • InChiKey: PVOBJLKCTFQMOG-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 protein alpha-7 subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 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
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
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 japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Onchocerca volvulus 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
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 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
Loa Loa (eye worm) hypothetical protein 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 511 aa 36.0 %
Echinococcus multilocularis nAChR subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 488 aa 27.9 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type des-2 homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 530 aa 29.6 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 552 aa 24.3 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 486 aa 32.9 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 527 aa 33.6 %
Onchocerca volvulus Putative zinc finger protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 515 aa 36.9 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 497 aa 35.0 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 496 aa 35.5 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 518 aa 24.9 %
Schistosoma mansoni nAChR subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 543 aa 27.8 %
Loa Loa (eye worm) hypothetical protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 491 aa 36.0 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 475 aa 36.8 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 485 aa 32.6 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 510 aa 36.1 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 484 aa 34.3 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 508 aa 38.6 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 511 aa 27.2 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 501 aa 36.5 %
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 519 aa 25.6 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 482 aa 42.9 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 513 aa 35.5 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 507 aa 35.3 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 501 aa 32.1 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 513 aa 35.5 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 486 aa 33.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni tubulin subunit delta 0.0102 0.3953 0.3953
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0012 0.0012
Trichomonas vaginalis tubulin, putative 0.0132 0.5359 0.2326
Brugia malayi MH2 domain containing protein 0.0116 0.4611 0.4611
Schistosoma mansoni tubulin subunit beta 0.0102 0.3953 0.3953
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0132 0.5359 0.2326
Mycobacterium tuberculosis Cell division protein FtsZ 0.0102 0.3953 0.5
Loa Loa (eye worm) hypothetical protein 0.0094 0.3589 0.3589
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0048 0.1525 0.1525
Loa Loa (eye worm) hypothetical protein 0.0101 0.3907 0.3907
Trichomonas vaginalis tubulin alpha chain, putative 0.0132 0.5359 0.2326
Schistosoma mansoni hypothetical protein 0.0015 0.0012 0.0012
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0101 0.3907 0.3907
Brugia malayi Tubulin alpha chain 0.0102 0.3953 0.3953
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.0102 0.3953 0.5
Onchocerca volvulus 0.0132 0.5359 1
Loa Loa (eye worm) tubulin alpha 2 0.0132 0.5359 0.5359
Brugia malayi Cation transporter family protein 0.0101 0.3907 0.3907
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0132 0.5359 0.2326
Echinococcus granulosus tubulin delta chain 0.0102 0.3953 0.3953
Echinococcus multilocularis GPCR, family 2 0.0015 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0033 0.0824 0.0824
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.4611 0.4611
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1525 0.1525
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0012 0.0012
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0012 0.0012
Loa Loa (eye worm) tubulin alpha 2 0.0132 0.5359 0.5359
Echinococcus granulosus GPCR family 2 0.0015 0.0012 0.0012
Onchocerca volvulus 0.0101 0.3907 0.7289
Loa Loa (eye worm) tubulin beta chain 0.0102 0.3953 0.3953
Trichomonas vaginalis tubulin beta chain, putative 0.0132 0.5359 0.2326
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0012 0.0012
Trichomonas vaginalis tubulin alpha chain, putative 0.0132 0.5359 0.2326
Schistosoma mansoni hypothetical protein 0.0015 0.0012 0.0012
Brugia malayi Cell division protein ftsZ 0.0102 0.3953 0.3953
Loa Loa (eye worm) hypothetical protein 0.0101 0.3907 0.3907
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0012 0.0012
Schistosoma mansoni hypothetical protein 0.0015 0.0012 0.0012
Onchocerca volvulus 0.0101 0.3907 0.7289
Schistosoma mansoni tubulin subunit alpha 0.0102 0.3953 0.3953
Brugia malayi Tubulin beta chain 0.0132 0.5359 0.5359
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1525 0.1525
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1525 0.1525
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.4611 0.4611
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0824 0.0824
Trichomonas vaginalis tubulin, putative 0.0132 0.5359 0.2326
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0101 0.3907 0.3907
Schistosoma mansoni hypothetical protein 0.0033 0.0824 0.0824
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0012 0.0012
Trypanosoma brucei alpha tubulin, putative 0.0132 0.5359 0.2326
Loa Loa (eye worm) tubulin alpha-3 chain 0.0102 0.3953 0.3953
Mycobacterium ulcerans cell division protein FtsZ 0.0102 0.3953 0.5
Treponema pallidum cell division protein FtsZ 0.0102 0.3953 0.5
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0132 0.5359 0.5359
Schistosoma mansoni hypothetical protein 0.0015 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0132 0.5359 0.5359
Trichomonas vaginalis tubulin alpha chain, putative 0.0132 0.5359 0.2326
Onchocerca volvulus 0.0101 0.3907 0.7289
Brugia malayi Tubulin beta chain 0.0102 0.3953 0.3953
Mycobacterium leprae cell division protein FtsZ 0.0102 0.3953 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.3953 0.3953
Loa Loa (eye worm) hypothetical protein 0.0015 0.0012 0.0012
Echinococcus multilocularis tubulin delta chain 0.0102 0.3953 0.3953

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 6.04 Agonist activity at rat alpha7 nAchR expressed in rat GH4C1 cells assessed as stimulation of calcium flux by FLIPR ChEMBL. 23083093
Emax (functional) > 90 % Agonist activity at rat alpha7 nAchR expressed in rat GH4C1 cells assessed as stimulation of calcium flux by FLIPR relative to nicotine ChEMBL. 23083093

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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