Detailed information for compound 157817

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 273.716 | Formula: C11H16ClN3O3
  • H donors: 0 H acceptors: 1 LogP: 1.65 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1noc(c1)CO/N=C/1\CN2CC1CC2.Cl
  • InChi: 1S/C11H15N3O3.ClH/c1-15-11-4-9(17-13-11)7-16-12-10-6-14-3-2-8(10)5-14;/h4,8H,2-3,5-7H2,1H3;1H/b12-10+;
  • InChiKey: YOCHSCVOCATVRE-VHPXAQPISA-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 1 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica hypothetical protein 0.01 0.0645 0.0585
Schistosoma mansoni hypothetical protein 0.0123 0.1111 0.0503
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0304 0.4615 1
Brugia malayi hypothetical protein 0.0576 0.9906 1
Giardia lamblia Kinase, CMGC DYRK 0.0449 0.7447 1
Brugia malayi endochitinase 0.0087 0.0405 0.0188
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0449 0.7447 1
Echinococcus granulosus cyclin dependent kinase 9 0.0104 0.074 0.0102
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0104 0.074 0.074
Loa Loa (eye worm) haspin protein kinase 0.0576 0.9906 0.9906
Echinococcus granulosus Cell division cycle 2 protein kinase 0.0104 0.074 0.0102
Leishmania major serine/threonine kinase-like protein, putative 0.0104 0.074 0.0716
Loa Loa (eye worm) hypothetical protein 0.0123 0.1111 0.1111
Plasmodium falciparum conserved protein, unknown function 0.0123 0.1111 1
Entamoeba histolytica protein kinase, putative 0.019 0.2398 0.3011
Schistosoma mansoni hypothetical protein 0.0576 0.9906 1
Plasmodium vivax hypothetical protein, conserved 0.0123 0.1111 1
Schistosoma mansoni serine/threonine protein kinase 0.0104 0.074 0.0102
Schistosoma mansoni serine/threonine protein kinase 0.019 0.2398 0.1892
Trichomonas vaginalis CMGC family protein kinase 0.0449 0.7447 1
Echinococcus multilocularis dual specificity 0.0449 0.7447 0.7344
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0576 0.9906 1
Brugia malayi cyclin-dependent kinase 7 homolog 0.0104 0.074 0.0534
Leishmania major mitogen-activated protein kinase, putative,map kinase-like protein 0.0104 0.074 0.0716
Loa Loa (eye worm) hypothetical protein 0.0123 0.1111 0.1111
Echinococcus granulosus serine:threonine protein kinase haspin 0.0576 0.9906 1
Loa Loa (eye worm) haspin protein kinase 0.0576 0.9906 0.9906
Trichomonas vaginalis CMGC family protein kinase 0.0449 0.7447 1
Echinococcus multilocularis Cell division cycle 2 protein kinase 0.0104 0.074 0.0102
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0449 0.7447 0.7447
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.019 0.2398 0.3011
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.019 0.2398 0.2472
Echinococcus granulosus dual specificity 0.0449 0.7447 0.7344
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0449 0.7447 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.019 0.2398 0.2472
Echinococcus granulosus acetylcholinesterase 0.0134 0.1308 0.0715
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0449 0.7447 0.746
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0304 0.4615 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.019 0.2398 0.2398
Trichomonas vaginalis CMGC family protein kinase 0.0449 0.7447 1
Entamoeba histolytica protein kinase domain containing protein 0.019 0.2398 0.3011
Trichomonas vaginalis CMGC family protein kinase 0.0449 0.7447 1
Loa Loa (eye worm) microfilarial chitinase 0.0076 0.0182 0.0182
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0449 0.7447 1
Echinococcus granulosus acetylcholinesterase 0.0134 0.1308 0.0715
Echinococcus multilocularis cyclin dependent kinase 9 0.0104 0.074 0.0102
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.0123 0.1111 0.0503
Echinococcus granulosus mitogen activated protein kinase 15 0.0104 0.074 0.0102
Echinococcus granulosus serine:threonine protein kinase NLK 0.0104 0.074 0.0102
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.019 0.2398 0.2472
Entamoeba histolytica protein kinase, putative 0.019 0.2398 0.3011
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.0123 0.1111 0.0503
Loa Loa (eye worm) chitinase I 0.0078 0.0223 0.0223
Entamoeba histolytica cell division protein kinase 2, putative 0.0104 0.074 0.0716
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0576 0.9906 1
Onchocerca volvulus Putative endochitinase 0.0087 0.0405 0.2052
Echinococcus granulosus dual specificity 0.019 0.2398 0.1892
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0449 0.7447 1
Trichomonas vaginalis CMGC family protein kinase 0.0449 0.7447 1
Brugia malayi Protein kinase domain containing protein 0.019 0.2398 0.2246
Onchocerca volvulus 0.0123 0.1111 1
Echinococcus multilocularis acetylcholinesterase 0.0134 0.1308 0.0715
Schistosoma mansoni protein kinase 0.0104 0.074 0.0102
Echinococcus multilocularis dual specificity 0.0449 0.7447 0.7344
Brugia malayi Protein kinase domain containing protein 0.0104 0.074 0.0534
Loa Loa (eye worm) hypothetical protein 0.0185 0.2304 0.2304
Echinococcus granulosus dual specificity 0.0449 0.7447 0.7344
Schistosoma mansoni serine/threonine protein kinase 0.0449 0.7447 0.7344
Trichomonas vaginalis CMGC family protein kinase 0.0449 0.7447 1
Echinococcus multilocularis acetylcholinesterase 0.0134 0.1308 0.0715
Brugia malayi Endochitinase 0.0087 0.0405 0.0188
Loa Loa (eye worm) CMGC/CDK/CRK7 protein kinase 0.0104 0.074 0.074
Echinococcus granulosus carboxylesterase 5A 0.0134 0.1308 0.0715
Loa Loa (eye worm) cuticular endochitinase 0.0078 0.0223 0.0223
Entamoeba histolytica protein kinase domain containing protein 0.0449 0.7447 1
Loa Loa (eye worm) hypothetical protein 0.0185 0.2304 0.2304
Loa Loa (eye worm) acetylcholinesterase 1 0.0134 0.1308 0.1308
Brugia malayi GSG2 0.0576 0.9906 1
Brugia malayi Carboxylesterase family protein 0.0134 0.1308 0.1121
Echinococcus granulosus dual specificity 0.0449 0.7447 0.7344
Echinococcus multilocularis serine:threonine protein kinase NLK 0.0104 0.074 0.0102
Echinococcus multilocularis dual specificity 0.0449 0.7447 0.7344
Onchocerca volvulus Putative endochitinase 0.0087 0.0405 0.2052
Echinococcus granulosus serine:threonine protein kinase haspin 0.0576 0.9906 1
Echinococcus multilocularis carboxylesterase 5A 0.0134 0.1308 0.0715
Echinococcus granulosus serine:threonine protein kinase haspin 0.0576 0.9906 1
Brugia malayi Hepatocellular carcinoma-associated antigen 59 family protein 0.0123 0.1111 0.0917
Loa Loa (eye worm) hypothetical protein 0.0134 0.1308 0.1308
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0282 0.4199 1
Onchocerca volvulus Putative endochitinase 0.0087 0.0405 0.2052
Echinococcus multilocularis dual specificity 0.019 0.2398 0.1892
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0134 0.1308 0.0715
Onchocerca volvulus 0.0123 0.1111 1
Entamoeba histolytica hypothetical protein 0.019 0.2398 0.3011
Loa Loa (eye worm) hypothetical protein 0.0134 0.1308 0.1308
Schistosoma mansoni serine/threonine kinase 0.0104 0.074 0.0102
Brugia malayi Carboxylesterase family protein 0.0134 0.1308 0.1121
Entamoeba histolytica protein kinase, putative 0.0449 0.7447 1
Entamoeba histolytica protein kinase domain containing protein 0.0104 0.074 0.0716
Loa Loa (eye worm) carboxylesterase 0.0134 0.1308 0.1308
Brugia malayi Cell division protein kinase 2 0.0104 0.074 0.0534

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.131 uM Ability to displace [3H]-oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells. ChEMBL. 11597415
IC50 (binding) = 0.131 uM Ability to displace [3H]-oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells. ChEMBL. 11597415
IC50 (binding) = 40.54 uM Ability to displace [3H]-N-methylscopolamine from Muscarinic acetylcholine receptor M1 expressed in CHO cells. ChEMBL. 11597415
IC50 (binding) = 40.54 uM Ability to displace [3H]-N-methylscopolamine from Muscarinic acetylcholine receptor M1 expressed in CHO cells. ChEMBL. 11597415
Ratio (binding) = 309.47 Ratio of displacement of NMS and Oxo-M from muscarinic receptor M1 ChEMBL. 11597415

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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