Detailed information for compound 180505

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 209.308 | Formula: C12H21N2O+
  • H donors: 0 H acceptors: 1 LogP: 0.36 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N1CCCC1C#CC[N+](C)(C)C
  • InChi: 1S/C12H21N2O/c1-11(15)13-9-5-7-12(13)8-6-10-14(2,3)4/h12H,5,7,9-10H2,1-4H3/q+1
  • InChiKey: YMBOTRCLXUOKER-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholinergic receptor, muscarinic 3 References
Homo sapiens cholinergic receptor, muscarinic 2 References
Homo sapiens cholinergic receptor, muscarinic 4 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 5 References
Homo sapiens cholinergic receptor, muscarinic 1 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
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0544 0.3584 0.3584
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0544 0.3584 0.3584
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0079 0.0207 0.0578
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0544 0.3584 0.3584
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0194 0.1041 0.2905
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0146 0.0694 0.0694
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1034 0.7136 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1429 1 1
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0123 0.0529 0.1476
Brugia malayi acetyltransferase, GNAT family protein 0.0146 0.0694 0.072
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0194 0.1041 0.2905
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0226 0.1273 0.3551
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0194 0.1041 0.3233
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0079 0.0207 0.0207
Echinococcus granulosus histone acetyltransferase KAT2B 0.0142 0.0664 0.0664
Toxoplasma gondii carbamoylphosphate synthetase 0.0123 0.0529 0.0529
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0544 0.3584 0.5922
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0544 0.3584 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0544 0.3584 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0194 0.1041 0.2905
Loa Loa (eye worm) hypothetical protein 0.0525 0.3443 0.3573
Trypanosoma brucei acetyl-CoA carboxylase 0.1429 1 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0244 0.1404 0.5
Toxoplasma gondii pyruvate carboxylase 0.0544 0.3584 0.3584
Leishmania major carboxylase, putative 0.0544 0.3584 0.3584
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0194 0.1041 0.2905
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0194 0.1041 0.2905
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0194 0.1041 0.1041
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0123 0.0529 0.0874
Leishmania major carbamoyl-phosphate synthase, putative 0.0123 0.0529 0.0529
Loa Loa (eye worm) hypothetical protein 0.016 0.0798 0.0828
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0544 0.3584 1
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.0011 0.0011
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0079 0.0207 0.029
Loa Loa (eye worm) acetyltransferase 0.0146 0.0694 0.072
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.0207 0.0578
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0194 0.1041 0.2905
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0079 0.0207 1
Loa Loa (eye worm) hypothetical protein 0.0525 0.3443 0.3573
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0123 0.0529 0.0529
Mycobacterium ulcerans pyruvate carboxylase 0.0544 0.3584 1
Brugia malayi Carboxyl transferase domain containing protein 0.1378 0.9637 1
Plasmodium falciparum carbamoyl phosphate synthetase 0.0123 0.0529 0.0742
Schistosoma mansoni pyruvate carboxylase 0.0544 0.3584 0.3584
Trypanosoma cruzi acetyl-CoA carboxylase 0.0884 0.6053 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0544 0.3584 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0544 0.3584 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0544 0.3584 0.3584
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0194 0.1041 0.2905
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0194 0.1041 0.1041
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.0207 0.0644
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0079 0.0207 0.0578
Schistosoma mansoni acetyl-CoA carboxylase 0.1429 1 1
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0123 0.0529 0.0742
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0194 0.1041 0.172
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0194 0.1041 0.2905
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0194 0.1041 0.2905
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1429 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0544 0.3584 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0079 0.0207 0.0207
Trypanosoma brucei unspecified product 0.0358 0.2232 0.2232
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0194 0.1041 0.172
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0194 0.1041 0.1041
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0123 0.0529 0.0874
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0194 0.1041 0.1041
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0544 0.3584 0.3584
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0194 0.1041 0.2905
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0244 0.1404 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.1429 1 1
Brugia malayi Probable ClpP-like protease 0.0079 0.0207 0.0215
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0052 0.0011 0.003
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0052 0.0011 0.003
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0544 0.3584 1
Schistosoma mansoni aspartate carbamoyltransferase 0.0123 0.0529 0.0529
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0194 0.1041 0.1041
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.0011 0.0011
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0544 0.3584 0.3584
Brugia malayi hypothetical protein 0.016 0.0798 0.0828
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.0207 0.0207
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0194 0.1041 0.2905
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1378 0.9637 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.0207 0.0215
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0544 0.3584 0.5922
Loa Loa (eye worm) hypoxia-induced factor 1 0.0148 0.0708 0.0734
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0123 0.0529 0.0529
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0194 0.1041 0.172
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.0011 0.003
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.0207 0.0578
Brugia malayi hypoxia-induced factor 1 0.0148 0.0708 0.0734
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0544 0.3584 0.3584
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0194 0.1041 0.2905
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0123 0.0529 0.0529
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0079 0.0207 0.0207
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0079 0.0207 0.029
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.0207 0.0644
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0123 0.0529 0.1476
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0194 0.1041 0.1041
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0146 0.0694 0.0694
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0194 0.1041 0.1041
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1429 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1034 0.7136 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.0207 0.0207
Chlamydia trachomatis biotin carboxylase 0.0494 0.3221 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 7.5 uM Compound was tested for its potency against Muscarinic acetylcholine receptor in guinea pig ileum ChEMBL. 2258904
EC50 (functional) = 7.5 uM Compound was tested for its potency against Muscarinic acetylcholine receptor in guinea pig ileum ChEMBL. 2258904
Emax (functional) = 0.8 Maximum contractile response in guinea pig ileum relative to that elicited by carbachol was determined ChEMBL. 2258904
Kd (binding) = 49.5 uM Dissociation constant of the compound towards Muscarinic acetylcholine receptor in guinea pig ileum ChEMBL. 2258904
Kd (binding) = 49.5 uM Dissociation constant of the compound towards Muscarinic acetylcholine receptor in guinea pig ileum ChEMBL. 2258904
Ki (binding) = 6.1 uM Inhibition of specific binding of [3H]-NMS to Muscarinic acetylcholine receptor in rat cerebral cortex by using competitive binding assay ChEMBL. 2258904

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.