Detailed information for compound 1179653

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.312 | Formula: C17H26IN3O
  • H donors: 0 H acceptors: 1 LogP: 2.42 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[N+]12CCC(CC1)C(C2)c1ccc(nc1)N1CCOCC1.[I-]
  • InChi: 1S/C17H26N3O.HI/c1-20-8-4-14(5-9-20)16(13-20)15-2-3-17(18-12-15)19-6-10-21-11-7-19;/h2-3,12,14,16H,4-11,13H2,1H3;1H/q+1;/p-1
  • InChiKey: VJSGVYMXXNQXGW-UHFFFAOYSA-M  


Substructure search Similarity search

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
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 japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative 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
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
Loa Loa (eye worm) hypothetical protein 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 japonicum ko:K04809 cholinergic receptor, nicotinic, alpha 7, putative 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 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni nAChR subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 543 aa 27.8 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 496 aa 35.5 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 486 aa 32.9 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 497 aa 35.0 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 527 aa 33.6 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 486 aa 33.1 %
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 501 aa 36.5 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 513 aa 35.5 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 485 aa 32.6 %
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 519 aa 25.6 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 501 aa 32.1 %
Loa Loa (eye worm) hypothetical protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 491 aa 36.0 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 511 aa 27.2 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 484 aa 34.3 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 552 aa 24.3 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 475 aa 36.8 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type des-2 homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 530 aa 29.6 %
Echinococcus multilocularis nAChR subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 488 aa 27.9 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 518 aa 24.9 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 511 aa 36.0 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 507 aa 35.3 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 508 aa 38.6 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 510 aa 36.1 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 513 aa 35.5 %
Onchocerca volvulus Putative zinc finger protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 515 aa 36.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.006 0.0573 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0218 0.2833 0.4487
Loa Loa (eye worm) hypothetical protein 0.0101 0.1154 0.1828
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.006 0.0573 0.2118
Loa Loa (eye worm) cytochrome P450 0.006 0.0573 0.0908
Leishmania major lanosterol 14-alpha-demethylase, putative 0.006 0.0573 0.2023
Echinococcus granulosus mitogen activated protein kinase 3 0.0218 0.2833 0.2833
Trichomonas vaginalis CMGC family protein kinase 0.0218 0.2833 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0244 0.3219 0.3219
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.006 0.0573 1
Leishmania major cytochrome p450-like protein 0.006 0.0573 0.2023
Onchocerca volvulus 0.0101 0.1154 0.1423
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.006 0.0573 1
Brugia malayi hypothetical protein 0.046 0.6315 1
Brugia malayi MAP kinase sur-1 0.0218 0.2833 0.4487
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.006 0.0573 1
Trichomonas vaginalis CMGC family protein kinase 0.0218 0.2833 1
Brugia malayi Cytochrome P450 family protein 0.006 0.0573 0.0908
Loa Loa (eye worm) doublecortin family protein 0.0041 0.0298 0.0472
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.006 0.0573 0.2118
Schistosoma mansoni lipoxygenase 0.0244 0.3219 0.3219
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.006 0.0573 0.2118
Trypanosoma cruzi cytochrome P450, putative 0.0209 0.2707 0.9554
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.006 0.0573 0.2118
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0218 0.2833 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0218 0.2833 1
Onchocerca volvulus 0.0101 0.1154 0.1423
Echinococcus multilocularis RUN 0.0041 0.0298 0.0298
Echinococcus multilocularis 0.006 0.0573 0.0573
Brugia malayi Cation transporter family protein 0.0101 0.1154 0.1828
Loa Loa (eye worm) hypothetical protein 0.0041 0.0298 0.0472
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0218 0.2833 1
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.006 0.0573 0.2023
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0244 0.3219 0.3219
Loa Loa (eye worm) hypothetical protein 0.0101 0.1154 0.1828
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.006 0.0573 0.2118
Toxoplasma gondii cytochrome p450 superfamily protein 0.006 0.0573 0.2023
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.006 0.0573 0.2118
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0101 0.1154 0.1154
Echinococcus granulosus cytochrome P450 2K1 0.006 0.0573 0.0573
Brugia malayi cytochrome P450 0.006 0.0573 0.0908
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.006 0.0573 0.2118
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.006 0.0573 0.2023
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0218 0.2833 1
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0101 0.1154 0.1154
Loa Loa (eye worm) hypothetical protein 0.046 0.6315 1
Leishmania major cytochrome p450-like protein 0.0209 0.2707 0.9554
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.006 0.0573 1
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.006 0.0573 0.2118
Schistosoma mansoni rab6-interacting 0.0041 0.0298 0.0298
Brugia malayi Cytochrome P450 family protein 0.0209 0.2707 0.4286
Loa Loa (eye worm) cytochrome P450 family protein 0.006 0.0573 0.0908
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.006 0.0573 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.006 0.0573 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.006 0.0573 1
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.006 0.0573 0.2118
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.006 0.0573 1
Trypanosoma cruzi cytochrome p450-like protein, putative 0.006 0.0573 0.2023
Echinococcus granulosus lipoxygenase domain containing protein 0.0041 0.0298 0.0298
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.006 0.0573 1
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.006 0.0573 0.2118
Echinococcus multilocularis Protein lozenge 0.0058 0.054 0.054
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.006 0.0573 1
Loa Loa (eye worm) runx1 0.0058 0.054 0.0855
Leishmania major cytochrome p450-like protein 0.006 0.0573 0.2023
Loa Loa (eye worm) cytochrome P450 family protein 0.0209 0.2707 0.4286
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0218 0.2833 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0218 0.2833 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.006 0.0573 1
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.006 0.0573 0.2118
Echinococcus multilocularis mitogen activated protein kinase 3 0.0218 0.2833 0.2833
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0218 0.2833 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.1055 0.167
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.006 0.0573 1
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.006 0.0573 0.2118
Brugia malayi follicle stimulating hormone receptor 0.0245 0.3221 0.5101
Brugia malayi Cytochrome P450 family protein 0.006 0.0573 0.0908
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0218 0.2833 1
Echinococcus granulosus mitogen activated protein kinase 0.0218 0.2833 0.2833
Schistosoma mansoni lipoxygenase 0.0171 0.2163 0.2163
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.006 0.0573 0.2118
Brugia malayi hypothetical protein 0.0041 0.0298 0.0472
Onchocerca volvulus 0.046 0.6315 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.006 0.0573 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.006 0.0573 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.006 0.0573 1
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.006 0.0573 0.2118
Mycobacterium leprae Conserved hypothetical protein 0.006 0.0573 0.5
Schistosoma mansoni hypothetical protein 0.006 0.0573 0.0573
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0245 0.3221 0.5101
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0209 0.2707 1
Giardia lamblia Kinase, CMGC MAPK 0.0218 0.2833 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0209 0.2707 0.4286
Schistosoma mansoni serine/threonine protein kinase 0.0218 0.2833 0.2833
Loa Loa (eye worm) hypothetical protein 0.0149 0.1845 0.2922
Loa Loa (eye worm) hypothetical protein 0.0041 0.0298 0.0472
Plasmodium vivax multidomain scavenger receptor, putative 0.0041 0.0298 1
Schistosoma mansoni polycystin 1-related 0.0041 0.0298 0.0298
Schistosoma mansoni rab6-interacting 0.0041 0.0298 0.0298
Echinococcus multilocularis mitogen activated protein kinase 0.0218 0.2833 0.2833
Mycobacterium leprae putative cytochrome p450 0.006 0.0573 0.5
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.006 0.0573 0.2118
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.006 0.0573 1
Schistosoma mansoni loxhd1 0.0041 0.0298 0.0298
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.006 0.0573 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0041 0.0298 0.0298
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.006 0.0573 1
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.006 0.0573 0.2118
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.006 0.0573 0.2118
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.006 0.0573 0.2118
Echinococcus granulosus lipoxygenase domain containing protein 0.0041 0.0298 0.0298
Echinococcus granulosus Polycystic kidney disease protein 0.0041 0.0298 0.0298
Trypanosoma brucei protein kinase, putative 0.0218 0.2833 1
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.006 0.0573 0.2118
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.006 0.0573 0.2118
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.006 0.0573 0.2023
Trypanosoma brucei cytochrome P450, putative 0.0209 0.2707 0.9554
Echinococcus multilocularis lipoxygenase domain containing protein 0.0041 0.0298 0.0298
Schistosoma mansoni lozenge 0.0058 0.054 0.054
Echinococcus granulosus RUN 0.0041 0.0298 0.0298
Brugia malayi Doublecortin family protein 0.0041 0.0298 0.0472
Onchocerca volvulus 0.0101 0.1154 0.1423
Schistosoma mansoni cytochrome P450 0.006 0.0573 0.0573
Trypanosoma cruzi cytochrome P450, putative 0.0209 0.2707 0.9554
Trichomonas vaginalis CMGC family protein kinase 0.0218 0.2833 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0041 0.0298 0.0298
Schistosoma mansoni hypothetical protein 0.0041 0.0298 0.0298
Loa Loa (eye worm) hypothetical protein 0.046 0.6315 1
Trichomonas vaginalis CMGC family protein kinase 0.0218 0.2833 1
Brugia malayi hypothetical protein 0.0041 0.0298 0.0472
Brugia malayi Cytochrome P450 family protein 0.0209 0.2707 0.4286
Loa Loa (eye worm) CYP4Cod1 0.0209 0.2707 0.4286
Plasmodium falciparum LCCL domain-containing protein 0.0041 0.0298 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.006 0.0573 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.1 uM Displacement of [125I]alpha-bungarotoxin from rat alpha7 nAChR ChEMBL. 19804970
Ki (binding) = 25 uM Displacement of [3H]epibatidine from rat alpha4beta2 nAChR ChEMBL. 19804970

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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