Detailed information for compound 147405

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 240.388 | Formula: C11H16N2S2
  • H donors: 0 H acceptors: 1 LogP: 2.23 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@H]1C(=S)SC[C@@H]1Cc1cncn1C
  • InChi: 1S/C11H16N2S2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m0/s1
  • InChiKey: YCCVZRIFCRPGSK-WCBMZHEXSA-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 Starlite/ChEMBL References
Rattus norvegicus Muscarinic acetylcholine receptor M1 Starlite/ChEMBL References
Rattus norvegicus Muscarinic acetylcholine receptor M2 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 M2   466 aa 459 aa 20.0 %
Schistosoma japonicum Octopamine receptor, putative Muscarinic acetylcholine receptor M2   466 aa 462 aa 26.8 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Muscarinic acetylcholine receptor M1   460 aa 462 aa 23.4 %
Schistosoma mansoni growth hormone secretagogue receptor Muscarinic acetylcholine receptor M2   466 aa 462 aa 19.9 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor M2   466 aa 463 aa 24.2 %
Echinococcus multilocularis serotonin receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Loa Loa (eye worm) TYRA-2 protein Muscarinic acetylcholine receptor M2   466 aa 497 aa 24.7 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor M2   466 aa 510 aa 29.8 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Muscarinic acetylcholine receptor M2   466 aa 461 aa 23.9 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Muscarinic acetylcholine receptor M2   466 aa 461 aa 26.0 %
Schistosoma mansoni amine GPCR Muscarinic acetylcholine receptor M1   460 aa 463 aa 27.0 %
Echinococcus granulosus biogenic amine 5HT receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Schistosoma japonicum Octopamine receptor 1, putative Muscarinic acetylcholine receptor M2   466 aa 412 aa 22.6 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor M2   466 aa 484 aa 24.4 %
Loa Loa (eye worm) hypothetical protein Muscarinic acetylcholine receptor M1   460 aa 425 aa 22.1 %
Echinococcus multilocularis alpha 1A adrenergic receptor Muscarinic acetylcholine receptor M2   466 aa 459 aa 21.1 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor M2   466 aa 493 aa 34.7 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Muscarinic acetylcholine receptor M2   466 aa 505 aa 26.9 %
Onchocerca volvulus Muscarinic acetylcholine receptor M2   466 aa 472 aa 24.6 %
Echinococcus granulosus g protein coupled receptor Muscarinic acetylcholine receptor M2   466 aa 480 aa 18.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii thioredoxin reductase 0.0242 0.5474 1
Trypanosoma cruzi trypanothione reductase, putative 0.0242 0.5474 1
Trypanosoma brucei trypanothione reductase 0.0242 0.5474 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0184 0.3271 0.4146
Echinococcus multilocularis thioredoxin glutathione reductase 0.0243 0.5528 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0184 0.3271 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0184 0.3271 0.4146
Brugia malayi Thioredoxin reductase 0.0242 0.5474 1
Plasmodium falciparum glutathione reductase 0.0242 0.5474 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0184 0.3271 0.4146
Loa Loa (eye worm) glutathione reductase 0.0242 0.5474 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0242 0.5474 1
Plasmodium vivax glutathione reductase, putative 0.0242 0.5474 1
Plasmodium falciparum thioredoxin reductase 0.0242 0.5474 1
Onchocerca volvulus 0.0097 0 0.5
Leishmania major trypanothione reductase 0.0242 0.5474 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0243 0.5528 1
Brugia malayi glutathione reductase 0.0242 0.5474 1
Plasmodium vivax thioredoxin reductase, putative 0.0242 0.5474 1
Loa Loa (eye worm) thioredoxin reductase 0.0242 0.5474 1

Activities

Activity type Activity value Assay description Source Reference
Efficiency (functional) = 23 % Peripheral postsynaptic muscarinic activity was measured relative to muscarine (100%) ChEMBL. 1732522
Efficiency (functional) = 23 % Peripheral postsynaptic muscarinic activity was measured relative to muscarine (100%) ChEMBL. 1732522
Efficiency (functional) = 38 % Central postsynaptic muscarinic activity was measured relative to muscurine (100%) ChEMBL. 1732522
Efficiency (functional) = 38 % Central postsynaptic muscarinic activity was measured relative to muscurine (100%) ChEMBL. 1732522
IC50 (binding) = 45 nM Ability to displace [3H]-cis--2-methyl-5-((dimethylamino)methyl)-1,3-di oxolane from muscarinic acetylcholine receptor in rat cortical tissue. ChEMBL. 1732522
IC50 (binding) = 45 nM Ability to displace [3H]-cis--2-methyl-5-((dimethylamino)methyl)-1,3-di oxolane from muscarinic acetylcholine receptor in rat cortical tissue. ChEMBL. 1732522
IC50 (binding) = 51 nM Ability to displace [3H]-pirenzepine (pir) from muscarinic acetylcholine receptor M1 in rat cortical tissue. ChEMBL. 1732522
IC50 (binding) = 51 nM Ability to displace [3H]-pirenzepine (pir) from muscarinic acetylcholine receptor M1 in rat cortical tissue. ChEMBL. 1732522
Kd (functional) = 6.2 Central presynaptic activity as effect on electrically evoked acetylcholine release from rat hippocampal slices (M2 model) ChEMBL. 1732522
pA2 (functional) = 6.2 Central presynaptic activity as effect on electrically evoked acetylcholine release from rat hippocampal slices (M2 model) ChEMBL. 1732522
pD2 (functional) = 5.2 Central postsynaptic muscarinic activity was measured by slow depolarization of the rat cervical ganglion in M1 model ChEMBL. 1732522
pD2 (functional) = 5.2 Central postsynaptic muscarinic activity was measured by slow depolarization of the rat cervical ganglion in M1 model ChEMBL. 1732522
pD2 (functional) = 5.6 Peripheral postsynaptic muscarinic activity by contraction of the guinea pig ileum. ChEMBL. 1732522
Ratio (functional) = 1.1 Ratio of ability to displace pirenzpine compared to ability to displace CD (non-selective muscarinic agonist). ChEMBL. 1732522
Ratio (functional) = 1.1 Ratio of ability to displace pirenzpine compared to ability to displace CD (non-selective muscarinic agonist). ChEMBL. 1732522

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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