Detailed information for compound 1738369

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.814 | Formula: C14H16ClN3O2S
  • H donors: 2 H acceptors: 2 LogP: 3.13 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1sc2c(c1N)c(C)c(c(n2)C)Cl)NC1COCC1
  • InChi: 1S/C14H16ClN3O2S/c1-6-9-11(16)12(13(19)18-8-3-4-20-5-8)21-14(9)17-7(2)10(6)15/h8H,3-5,16H2,1-2H3,(H,18,19)
  • InChiKey: PEZABYICBULKQF-UHFFFAOYSA-N  

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 4 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
Plasmodium vivax unspecified product 1.9108 1 1
Trichomonas vaginalis CMGC family protein kinase 1.9108 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 1.0637 0.4706 0.4706
Trichomonas vaginalis casein kinase II beta chain, putative 1.0637 0.4706 0.4706
Onchocerca volvulus Casein kinase II subunit beta homolog 1.0637 0.4706 0.5
Trichomonas vaginalis casein kinase II beta chain, putative 1.0637 0.4706 0.4706
Trichomonas vaginalis CMGC family protein kinase 1.9108 1 1
Plasmodium vivax casein kinase 2, alpha subunit, putative 1.9108 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 1.0637 0.4706 0.4706
Trichomonas vaginalis CMGC family protein kinase 1.9108 1 1
Giardia lamblia Kinase, CMGC CK2 1.9108 1 1
Trichomonas vaginalis CMGC family protein kinase 1.9108 1 1
Trypanosoma cruzi casein kinase II, putative 1.9108 1 1
Onchocerca volvulus Casein kinase II subunit beta homolog 1.0637 0.4706 0.5
Trichomonas vaginalis casein kinase II beta chain, putative 1.0637 0.4706 0.4706
Giardia lamblia Casein kinase II beta chain 1.0637 0.4706 0.4706
Trichomonas vaginalis casein kinase II beta chain, putative 1.0637 0.4706 0.4706
Leishmania major casein kinase II, putative 1.9108 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 1.0637 0.4706 0.4706
Schistosoma mansoni protein kinase 1.9108 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 1.0637 0.4706 0.4706
Echinococcus granulosus casein kinase ii subunit alpha 1.9108 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 1.0637 0.4706 0.4706
Entamoeba histolytica casein kinase II regulatory subunit family protein 1.0637 0.4706 0.4706
Trypanosoma brucei Casein kinase II 1.9108 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 1.0637 0.4706 0.4706
Echinococcus multilocularis casein kinase ii subunit alpha 1.9108 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 1.0637 0.4706 0.4706
Trichomonas vaginalis CMGC family protein kinase 1.9108 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 1.0637 0.4706 0.4706
Loa Loa (eye worm) Csnk2b protein 1.0637 0.4706 0.4706
Loa Loa (eye worm) CMGC/CK2 protein kinase 1.9108 1 1
Entamoeba histolytica casein kinase II regulatory subunit family protein 1.0637 0.4706 0.4706
Trichomonas vaginalis casein kinase II beta chain, putative 1.0637 0.4706 0.4706
Trichomonas vaginalis CMGC family protein kinase 1.9108 1 1
Toxoplasma gondii CMGC kinase, CK2 family 1.9108 1 1
Entamoeba histolytica casein kinase, putative 1.9108 1 1
Trichomonas vaginalis CMGC family protein kinase 1.9108 1 1
Entamoeba histolytica casein kinase II regulatory subunit family protein 1.0637 0.4706 0.4706
Trichomonas vaginalis casein kinase II beta chain, putative 1.0637 0.4706 0.4706
Trichomonas vaginalis casein kinase II beta chain, putative 1.0637 0.4706 0.4706
Plasmodium falciparum casein kinase 2, alpha subunit 1.9108 1 1
Brugia malayi Csnk2b protein 1.0637 0.4706 0.4706
Entamoeba histolytica protein kinase domain containing protein 1.9108 1 1

Activities

Activity type Activity value Assay description Source Reference
%max (functional) = 92.2 % Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay relative to control ChEMBL. 23177787
EC50 (functional) = 7.28 Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay ChEMBL. 23177787
EC50 (functional) = 52 nM Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay ChEMBL. 23177787

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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