Detailed information for compound 222043

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 271.402 | Formula: C11H17N3OS2
  • H donors: 0 H acceptors: 2 LogP: 2.5 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSc1nsnc1OC1CN2CCC1CC2
  • InChi: 1S/C11H17N3OS2/c1-2-16-11-10(12-17-13-11)15-9-7-14-5-3-8(9)4-6-14/h8-9H,2-7H2,1H3
  • InChiKey: HMFZAYNGSNJLEQ-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
Rattus norvegicus Muscarinic acetylcholine receptor M1 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 biogenic amine 5HT receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Muscarinic acetylcholine receptor M1   460 aa 462 aa 23.4 %
Schistosoma mansoni amine GPCR Muscarinic acetylcholine receptor M1   460 aa 463 aa 27.0 %
Echinococcus multilocularis serotonin receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Loa Loa (eye worm) hypothetical protein Muscarinic acetylcholine receptor M1   460 aa 425 aa 22.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei multidrug resistance protein E 0.0013 0.0448 0.5
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Schistosoma mansoni multidrug resistance protein 0.0013 0.0448 0.5
Schistosoma mansoni multidrug resistance protein 0.0013 0.0448 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.008 1 1
Echinococcus granulosus multidrug resistance associated protein 1 0.0013 0.0448 1
Leishmania major p-glycoprotein e 0.0013 0.0448 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0013 0.0448 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0013 0.0448 0.5
Trypanosoma cruzi multidrug resistance protein E, putative 0.0013 0.0448 1
Echinococcus multilocularis multidrug resistance associated protein 7 0.0013 0.0448 1
Schistosoma mansoni multidrug resistance protein 0.0013 0.0448 0.5
Echinococcus multilocularis multidrug resistance associated protein 1 0.0013 0.0448 1
Echinococcus granulosus multidrug resistance associated protein 7 0.0013 0.0448 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0013 0.0448 0.5
Schistosoma mansoni multidrug resistance protein 0.0013 0.0448 0.5
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0013 0.0448 0.0433
Giardia lamblia MRP-like ABC transporter 0.0013 0.0448 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0013 0.0448 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0013 0.0448 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0013 0.0448 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0013 0.0448 0.5
Brugia malayi ABC transporter transmembrane region family protein 0.0013 0.0448 0.5
Entamoeba histolytica multidrug resistance protein, putative 0.0013 0.0448 0.5
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Entamoeba histolytica ABC transporter, putative 0.0013 0.0448 0.5
Toxoplasma gondii hypothetical protein 0.008 1 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0013 0.0448 1
Giardia lamblia ABC transporter, putative 0.0013 0.0448 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0013 0.0448 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0448 0.0433
Leishmania major pentamidine resistance protein 1 0.0013 0.0448 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0013 0.0448 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0013 0.0448 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0013 0.0448 1
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0013 0.0448 0.5
Entamoeba histolytica hypothetical protein 0.0013 0.0448 0.5
Leishmania major ABC-thiol transporter 0.0013 0.0448 0.5
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0013 0.0448 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.0433 0.0418
Loa Loa (eye worm) hypothetical protein 0.0013 0.0448 0.0433
Brugia malayi multidrug resistance related protein 1 0.0013 0.0448 0.5
Trypanosoma brucei p-glycoprotein 0.0013 0.0448 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) nM Concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1. ChEMBL. 9464368
EC50 (functional) 0 nM Concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1. ChEMBL. 9464368
IC50 (binding) = 6.5 nM Binding affinity for muscarinic acetylcholine receptor M1 using [3H]-oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes ChEMBL. 9464368
IC50 (binding) = 6.5 nM Binding affinity for muscarinic acetylcholine receptor M1 using [3H]-oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes ChEMBL. 9464368
IC50 (binding) = 20 nM Binding affinity for muscarinic acetylcholine receptor M1 using [3H]-Pirenzepine (Pz) radioligand in rat hippocampus membranes. ChEMBL. 9464368
IC50 (binding) = 20 nM Binding affinity for muscarinic acetylcholine receptor M1 using [3H]-Pirenzepine (Pz) radioligand in rat hippocampus membranes. ChEMBL. 9464368
Max (functional) = 5.9 % Maximum stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the muscarinic acetylcholine receptor M1 at 100 uM ChEMBL. 9464368
Max (functional) = 5.9 % Maximum stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the muscarinic acetylcholine receptor M1 at 100 uM ChEMBL. 9464368
Score (functional) = 0 Intraperitoneal dose of 10 mg/Kg was tested for salivation in mice expressed as score. ChEMBL. 9464368
Score (functional) = 0 Intraperitoneal dose of 10 mg/Kg was tested for salivation in mice expressed as score. ChEMBL. 9464368

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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