Detailed information for compound 1514241

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 322.401 | Formula: C20H22N2O2
  • H donors: 0 H acceptors: 1 LogP: 3.87 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(c1ccccc1)c1ccccc1)O[C@H]1CN2CCC1CC2
  • InChi: 1S/C20H22N2O2/c23-20(24-19-15-21-13-11-16(19)12-14-21)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19H,11-15H2/t19-/m0/s1
  • InChiKey: IJIHPPHWXPHTRG-IBGZPJMESA-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
Homo sapiens cholinergic receptor, muscarinic 2 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 1 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi Mg2+/Co2+ transporter 0.0044 0.0155 0.5
Brugia malayi 5'-AMP-activated protein kinase, beta subunit, complex-interacting region containing protein 0.0062 0.0427 0.0277
Mycobacterium ulcerans hypothetical protein 0.0044 0.0155 0.5
Treponema pallidum Mg2+ transport protein (mgtE) 0.0044 0.0155 0.5
Brugia malayi 5'-AMP-activated protein kinase, beta subunit, complex-interacting region containing protein 0.0062 0.0427 0.0277
Wolbachia endosymbiont of Brugia malayi hemolysin 0.0044 0.0155 0.5
Mycobacterium ulcerans hypothetical protein 0.0044 0.0155 0.5
Mycobacterium tuberculosis Probable cystathionine beta-synthase Cbs (serine sulfhydrase) (beta-thionase) (hemoprotein H-450) 0.0044 0.0155 0.5
Echinococcus multilocularis 5' AMP activated protein kinase subunit gamma 0.0661 0.9351 0.9351
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0044 0.0155 0.5
Echinococcus multilocularis H(+):Cl() exchange transporter 4 0.0044 0.0155 0.0155
Mycobacterium ulcerans hypothetical protein 0.0044 0.0155 0.5
Mycobacterium tuberculosis Probable conserved transmembrane alanine and leucine rich protein 0.0044 0.0155 0.5
Echinococcus multilocularis H(+):Cl() exchange transporter 3 0.0044 0.0155 0.0155
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0044 0.0155 0.0155
Toxoplasma gondii chloride transporter, chloride channel (ClC) family protein 0.0044 0.0155 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0044 0.0155 0.0155
Loa Loa (eye worm) CAMK/CAMKL/AMPK protein kinase 0.013 0.1439 0.1305
Echinococcus granulosus H:Cl exchange transporter 4 0.0044 0.0155 0.0155
Trypanosoma cruzi 5'-AMP-activated protein kinase subunit beta, putative 0.0062 0.0427 1
Echinococcus multilocularis H(+):Cl() exchange transporter 7 0.0044 0.0155 0.0155
Mycobacterium leprae conserved hypothetical protein 0.0044 0.0155 0.5
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0044 0.0155 0.5
Echinococcus granulosus H:Cl exchange transporter 7 0.0044 0.0155 0.0155
Echinococcus granulosus H:Cl exchange transporter 3 0.0044 0.0155 0.0155
Mycobacterium tuberculosis Conserved protein 0.0044 0.0155 0.5
Mycobacterium tuberculosis Conserved protein 0.0044 0.0155 0.5
Leishmania major hypothetical protein, conserved 0.0062 0.0427 1
Trypanosoma cruzi SNF1-related protein kinase regulatory subunit beta, putative 0.0062 0.0427 1
Mycobacterium ulcerans transcriptional regulator 0.0044 0.0155 0.5
Schistosoma mansoni AMP-activated protein kinase gamma regulatory subunit 0.0044 0.0155 0.0155
Chlamydia trachomatis Mg++ transporter 0.0044 0.0155 0.5
Mycobacterium tuberculosis Conserved protein 0.0044 0.0155 0.5
Mycobacterium leprae Probable cystathionine beta-synthase CBS (Serine sulfhydrase) (Beta-thionase) (Hemoprotein H-450) 0.0044 0.0155 0.5
Toxoplasma gondii CBS domain-containing protein 0.0044 0.0155 1
Schistosoma mansoni serine/threonine protein kinase 0.013 0.1439 0.1439
Mycobacterium tuberculosis Conserved hypothetical membrane protein 0.0044 0.0155 0.5
Echinococcus multilocularis SNF4:AMP activated protein kinase gamma subunit 0.0044 0.0155 0.0155
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0044 0.0155 0.5
Echinococcus granulosus AMP activated protein kinase gamma regulatory 0.0044 0.0155 0.0155
Chlamydia trachomatis GutQ/KpsF family sugar-phosphate isomerase 0.0044 0.0155 0.5
Mycobacterium leprae PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD) 0.0044 0.0155 0.5
Echinococcus granulosus SNF4:AMP activated protein kinase gamma subunit 0.0044 0.0155 0.0155
Toxoplasma gondii CBS family protein 0.0044 0.0155 1
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0044 0.0155 0.5
Mycobacterium ulcerans cystathionine beta-synthase 0.0044 0.0155 0.5
Loa Loa (eye worm) hypothetical protein 0.0509 0.7078 0.7032
Echinococcus multilocularis 5' AMP activated protein kinase catalytic 0.013 0.1439 0.1439
Schistosoma mansoni chloride channel protein 0.0044 0.0155 0.0155
Loa Loa (eye worm) hypothetical protein 0.0509 0.7078 0.7032
Echinococcus granulosus 5' AMP activated protein kinase catalytic 0.013 0.1439 0.1439
Toxoplasma gondii CBS domain-containing protein 0.0044 0.0155 1
Schistosoma mansoni chloride channel protein 0.0044 0.0155 0.0155
Echinococcus granulosus AMPK beta subunit 0.0062 0.0427 0.0427
Trypanosoma brucei 5'-AMP-activated protein kinase subunit beta 0.0062 0.0427 1
Schistosoma mansoni AMP-activated protein kinase gamma regulatory subunit 0.0044 0.0155 0.0155
Chlamydia trachomatis CBS domain-containing protein 0.0044 0.0155 0.5
Giardia lamblia 5-AMP-activated protein kinase, beta-1 subunit 0.0062 0.0427 0.0277
Brugia malayi EST embl|AI107989|AI107989 comes from the 3' UTR, putative 0.013 0.1439 0.1305
Mycobacterium tuberculosis Conserved hypothetical membrane protein 0.0044 0.0155 0.5
Schistosoma mansoni AMP-activated protein kinase gamma regulatory subunit 0.0044 0.0155 0.0155
Loa Loa (eye worm) 5'-AMP-activated protein kinase 0.0062 0.0427 0.0277
Plasmodium falciparum protein MAM3, putative 0.0044 0.0155 0.5
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0044 0.0155 0.5
Treponema pallidum hemolysin (tlyC) 0.0044 0.0155 0.5
Wolbachia endosymbiont of Brugia malayi Mg/Co/Ni transporter MgtE 0.0044 0.0155 0.5
Toxoplasma gondii IMP dehydrogenas 0.0044 0.0155 1
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0044 0.0155 0.5
Onchocerca volvulus Alicorn homolog 0.0054 0.0311 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0044 0.0155 0.0155
Schistosoma mansoni chloride channel protein 0.0044 0.0155 0.0155
Mycobacterium tuberculosis Hypoxic response protein 1 Hrp1 0.0044 0.0155 0.5
Schistosoma mansoni protein kinase subunit beta 0.0062 0.0427 0.0427
Echinococcus multilocularis AMPK beta subunit 0.0062 0.0427 0.0427

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 319.4 nM Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting ChEMBL. 21524581
IC50 (binding) = 796.8 nM Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting ChEMBL. 21524581
IC50 (binding) = 2779 nM Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting ChEMBL. 21524581

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

1 literature reference was collected for this gene.

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