Detailed information for compound 310984

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 195.689 | Formula: C11H14ClN
  • H donors: 0 H acceptors: 0 LogP: 2.91 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCCC1c1ccc(cc1)Cl
  • InChi: 1S/C11H14ClN/c1-13-8-2-3-11(13)9-4-6-10(12)7-5-9/h4-7,11H,2-3,8H2,1H3
  • InChiKey: IPUNESKKHWBPCW-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Neuronal acetylcholine receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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   452 aa 497 aa 37.2 %
Loa Loa (eye worm) hypothetical protein Neuronal acetylcholine receptor   452 aa 493 aa 39.8 %
Onchocerca volvulus Putative zinc finger protein Neuronal acetylcholine receptor   452 aa 506 aa 38.1 %
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit Neuronal acetylcholine receptor   452 aa 458 aa 33.0 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 471 aa 35.0 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Neuronal acetylcholine receptor   452 aa 495 aa 39.0 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Neuronal acetylcholine receptor   452 aa 471 aa 35.9 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 460 aa 38.7 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor   452 aa 476 aa 32.6 %
Schistosoma mansoni nAChR subunit Neuronal acetylcholine receptor   452 aa 370 aa 34.3 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 478 aa 29.7 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 504 aa 36.7 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 462 aa 36.6 %
Echinococcus multilocularis glycine receptor subunit alpha 1 Neuronal acetylcholine receptor   452 aa 377 aa 22.5 %
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 Neuronal acetylcholine receptor   452 aa 387 aa 31.8 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor   452 aa 485 aa 34.8 %
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 Neuronal acetylcholine receptor   452 aa 387 aa 31.5 %
Brugia malayi Cation transporter family protein Neuronal acetylcholine receptor   452 aa 472 aa 33.9 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Neuronal acetylcholine receptor   452 aa 460 aa 38.9 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein Neuronal acetylcholine receptor   452 aa 441 aa 34.9 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Neuronal acetylcholine receptor   452 aa 373 aa 32.4 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor   452 aa 497 aa 37.4 %
Echinococcus multilocularis nAChR subunit Neuronal acetylcholine receptor   452 aa 467 aa 28.5 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor   452 aa 504 aa 40.7 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 372 aa 20.7 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Neuronal acetylcholine receptor   452 aa 485 aa 34.2 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 463 aa 34.8 %
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit Neuronal acetylcholine receptor   452 aa 459 aa 32.2 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein Neuronal acetylcholine receptor   452 aa 483 aa 21.9 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 463 aa 34.8 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor   452 aa 471 aa 40.1 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor   452 aa 471 aa 40.1 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Neuronal acetylcholine receptor   452 aa 364 aa 27.7 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor   452 aa 487 aa 33.7 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor   452 aa 458 aa 40.2 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor   452 aa 444 aa 33.3 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 434 aa 34.3 %
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit Neuronal acetylcholine receptor   452 aa 473 aa 35.7 %
Loa Loa (eye worm) hypothetical protein Neuronal acetylcholine receptor   452 aa 458 aa 34.7 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Neuronal acetylcholine receptor   452 aa 384 aa 41.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0027 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0027 1 0.5
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0027 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0027 1 0.5
Onchocerca volvulus 0.0023 0 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0027 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0027 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 1 1
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0027 1 0.5
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0027 1 0.5
Onchocerca volvulus 0.0023 0 0.5
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0027 1 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0027 1 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0027 1 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0027 1 0.5
Onchocerca volvulus 0.0023 0 0.5
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0027 1 0.5
Loa Loa (eye worm) CYP4Cod1 0.0027 1 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0027 1 0.5
Loa Loa (eye worm) cytochrome P450 0.0027 1 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0027 1 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0027 1 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0027 1 0.5
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0027 1 0.5
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0027 1 0.5
Brugia malayi Cytochrome P450 family protein 0.0027 1 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0027 1 0.5
Onchocerca volvulus 0.0023 0 0.5
Echinococcus multilocularis 0.0027 1 1
Echinococcus granulosus cytochrome P450 2K1 0.0027 1 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0027 1 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0027 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0027 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0027 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0027 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 1 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0027 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0027 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0027 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0027 1 0.5
Brugia malayi Cytochrome P450 family protein 0.0027 1 1
Onchocerca volvulus 0.0023 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0027 1 0.5
Onchocerca volvulus 0.0023 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0027 1 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0027 1 0.5
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0027 1 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0027 1 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0027 1 0.5
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0027 1 0.5
Brugia malayi cytochrome P450 0.0027 1 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0027 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0027 1 0.5
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0027 1 0.5
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0027 1 0.5
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0027 1 0.5
Leishmania major cytochrome p450-like protein 0.0027 1 0.5
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0027 1 0.5
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0027 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0027 1 0.5
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0027 1 0.5
Schistosoma mansoni hypothetical protein 0.0027 1 1
Leishmania major cytochrome p450-like protein 0.0027 1 0.5
Trypanosoma brucei cytochrome P450, putative 0.0027 1 0.5
Onchocerca volvulus Putative nachr subunit 0.0023 0 0.5
Leishmania major cytochrome p450-like protein 0.0027 1 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0027 1 0.5
Mycobacterium leprae putative cytochrome p450 0.0027 1 0.5
Schistosoma mansoni cytochrome P450 0.0027 1 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0027 1 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0027 1 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0027 1 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0027 1 0.5
Brugia malayi Cytochrome P450 family protein 0.0027 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 164 nM Ability to displace [3H]-(-)-cytisine from nicotinic acetylcholine receptor (nAChR) in a whole rat brain preparation ChEMBL. No reference
Ki (binding) = 164 nM Ability to displace [3H]-(-)-cytisine from nicotinic acetylcholine receptor (nAChR) in a whole rat brain preparation ChEMBL. No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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