Detailed information for compound 158450

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.943 | Formula: C23H30ClNO2
  • H donors: 0 H acceptors: 0 LogP: 4.81 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C[C@H]1C[C@H]2[C@@H](O1)C(OC2)(c1ccccc1)c1ccccc1)CC.Cl
  • InChi: 1S/C23H29NO2.ClH/c1-3-24(4-2)16-21-15-18-17-25-23(22(18)26-21,19-11-7-5-8-12-19)20-13-9-6-10-14-20;/h5-14,18,21-22H,3-4,15-17H2,1-2H3;1H/t18-,21-,22-;/m1./s1
  • InChiKey: OUBPJRXFBWTYAT-FJCYJYNFSA-N  


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 Muscarinic acetylcholine receptor Starlite/ChEMBL 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
Echinococcus granulosus alpha 1A adrenergic receptor Muscarinic acetylcholine receptor   466 aa 459 aa 20.0 %
Loa Loa (eye worm) TYRA-2 protein Muscarinic acetylcholine receptor   466 aa 497 aa 24.7 %
Echinococcus multilocularis alpha 1A adrenergic receptor Muscarinic acetylcholine receptor   466 aa 459 aa 21.1 %
Echinococcus granulosus g protein coupled receptor Muscarinic acetylcholine receptor   466 aa 480 aa 18.5 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Muscarinic acetylcholine receptor   466 aa 505 aa 26.9 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor   466 aa 510 aa 29.8 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Muscarinic acetylcholine receptor   466 aa 461 aa 26.0 %
Onchocerca volvulus Muscarinic acetylcholine receptor   466 aa 472 aa 24.6 %
Schistosoma japonicum Octopamine receptor 1, putative Muscarinic acetylcholine receptor   466 aa 412 aa 22.6 %
Schistosoma mansoni growth hormone secretagogue receptor Muscarinic acetylcholine receptor   466 aa 462 aa 19.9 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor   466 aa 484 aa 24.4 %
Schistosoma japonicum Octopamine receptor, putative Muscarinic acetylcholine receptor   466 aa 462 aa 26.8 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor   466 aa 493 aa 34.7 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor   466 aa 463 aa 24.2 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Muscarinic acetylcholine receptor   466 aa 461 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0199 0.1587 0.1587
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0199 0.1587 0.1392
Trypanosoma cruzi polo-like protein kinase, putative 0.0996 1 1
Echinococcus granulosus tar DNA binding protein 0.0745 0.7352 0.7352
Brugia malayi TAR-binding protein 0.0745 0.7352 0.729
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0629 0.6129 0.6039
Onchocerca volvulus Serine\/threonine kinase homolog 0.0996 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0199 0.1587 0.1587
Schistosoma mansoni hypothetical protein 0.0199 0.1587 0.1587
Schistosoma mansoni serine/threonine protein kinase 0.0996 1 1
Brugia malayi RNA binding protein 0.0745 0.7352 0.729
Brugia malayi N-terminal motif family protein 0.0191 0.1507 0.1311
Schistosoma mansoni tar DNA-binding protein 0.0745 0.7352 0.7352
Brugia malayi Latrophilin receptor protein 2 0.0199 0.1587 0.1392
Loa Loa (eye worm) hypothetical protein 0.0199 0.1587 0.1019
Schistosoma mansoni tar DNA-binding protein 0.0745 0.7352 0.7352
Plasmodium falciparum ataxin-2 like protein, putative 0.0109 0.0633 0.5
Giardia lamblia Kinase, PLK 0.0996 1 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0996 1 1
Loa Loa (eye worm) RNA binding protein 0.0745 0.7352 0.7173
Schistosoma mansoni tar DNA-binding protein 0.0745 0.7352 0.7352
Brugia malayi RNA recognition motif domain containing protein 0.0745 0.7352 0.729
Brugia malayi hypothetical protein 0.0109 0.0633 0.0416
Trichomonas vaginalis CAMK family protein kinase 0.0996 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0199 0.1587 0.1019
Brugia malayi Calcitonin receptor-like protein seb-1 0.0629 0.6129 0.6039
Schistosoma mansoni tar DNA-binding protein 0.0745 0.7352 0.7352
Schistosoma mansoni hypothetical protein 0.0199 0.1587 0.1587
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0199 0.1587 0.1587
Loa Loa (eye worm) TAR-binding protein 0.0745 0.7352 0.7173
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0745 0.7352 0.7173
Trichomonas vaginalis CAMK family protein kinase 0.0996 1 1
Loa Loa (eye worm) hypothetical protein 0.0629 0.6129 0.5867
Loa Loa (eye worm) hypothetical protein 0.0191 0.1507 0.0933
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0996 1 1
Echinococcus multilocularis tar DNA binding protein 0.0745 0.7352 0.7352
Schistosoma mansoni hypothetical protein 0.043 0.4027 0.4027
Trichomonas vaginalis CAMK family protein kinase 0.0996 1 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0996 1 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0996 1 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0996 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.0109 0.0633 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0996 1 1
Schistosoma mansoni tar DNA-binding protein 0.0745 0.7352 0.7352
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0996 1 1
Echinococcus granulosus GPCR family 2 0.0199 0.1587 0.1587
Trichomonas vaginalis CAMK family protein kinase 0.0996 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0109 0.0633 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0199 0.1587 0.1587
Echinococcus multilocularis GPCR, family 2 0.0199 0.1587 0.1587
Brugia malayi latrophilin 2 splice variant baaae 0.043 0.4027 0.3888
Schistosoma mansoni hypothetical protein 0.0199 0.1587 0.1587
Toxoplasma gondii LsmAD domain-containing protein 0.0109 0.0633 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0629 0.6129 0.5867
Trypanosoma brucei polo-like protein kinase 0.0996 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0996 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0199 0.1587 0.1587
Trichomonas vaginalis CAMK family protein kinase 0.0996 1 1
Loa Loa (eye worm) hypothetical protein 0.043 0.4027 0.3623
Schistosoma mansoni kinase 0.0506 0.4829 0.4829

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.000019 M Compound was evaluated for the inhibition of binding of [3H]-QNB (quinuclidinyl benzilate) to striatal Muscarinic acetylcholine receptor ChEMBL. 3806613
IC50 (binding) = 0.000019 M Compound was evaluated for the inhibition of binding of [3H]-QNB (quinuclidinyl benzilate) to striatal Muscarinic acetylcholine receptor ChEMBL. 3806613

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

1 literature reference was collected for this gene.

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