Detailed information for compound 180609

Basic information

Technical information
  • TDR Targets ID: 180609
  • Name: 1-[2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin -1-yl]ethanone
  • MW: 194.273 | Formula: C11H18N2O
  • H donors: 0 H acceptors: 1 LogP: 0.34 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CC#CC1CCCN1C(=O)C)C
  • InChi: 1S/C11H18N2O/c1-10(14)13-9-5-7-11(13)6-4-8-12(2)3/h11H,5,7-9H2,1-3H3
  • InChiKey: CPIUMVHVTRAEHA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[2-[3-(dimethylamino)prop-1-ynyl]-1-pyrrolidinyl]ethanone
  • 1-[2-[3-(dimethylamino)prop-1-ynyl]pyrrolidino]ethanone
  • 1-[2-(3-dimethylaminoprop-1-ynyl)pyrrolidin-1-yl]ethanone
  • 1-[2-(3-dimethylaminoprop-1-ynyl)-1-pyrrolidinyl]ethanone

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0544 0.3618 0.3595
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0544 0.3618 1
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.005 0.0052 0.0018
Brugia malayi acetyltransferase, GNAT family protein 0.0146 0.0742 0.0736
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.0063 0.003
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.005 0.0052 0.0017
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0123 0.0578 0.0874
Leishmania major acetyl-CoA carboxylase, putative 0.1429 1 1
Brugia malayi hypothetical protein 0.016 0.0845 0.0844
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0544 0.3618 0.3584
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0079 0.0258 0.0361
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.005 0.0052 0.0017
Mycobacterium ulcerans pyruvate carboxylase 0.0544 0.3618 1
Brugia malayi Probable ClpP-like protease 0.0079 0.0258 0.0232
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0194 0.1088 0.2905
Schistosoma mansoni pyruvate carboxylase 0.0544 0.3618 0.3595
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0194 0.1088 0.1088
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1378 0.9639 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.0258 0.0644
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0194 0.1088 0.2905
Plasmodium vivax dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, putative 0.005 0.0052 0.0073
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0544 0.3618 0.3618
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0244 0.1449 0.5
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0544 0.3618 0.3584
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0544 0.3618 0.5922
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0544 0.3618 1
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.005 0.0052 0.0052
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0544 0.3618 0.3584
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0194 0.1088 0.2905
Plasmodium vivax lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, putative 0.005 0.0052 0.0073
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0194 0.1088 0.2905
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0123 0.0578 0.0529
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.0258 0.0644
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0194 0.1088 0.2905
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0194 0.1088 0.2905
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0194 0.1088 0.172
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.005 0.0052 0.0017
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0079 0.0258 1
Toxoplasma gondii pyruvate carboxylase 0.0544 0.3618 0.3618
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.005 0.0052 0.0052
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0194 0.1088 0.2905
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.0258 0.0258
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0194 0.1088 0.2905
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0544 0.3618 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1034 0.7151 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0079 0.0258 0.0207
Echinococcus granulosus Biotin lipoyl attachment 0.005 0.0052 0.0052
Brugia malayi hypoxia-induced factor 1 0.0148 0.0756 0.0751
Loa Loa (eye worm) hypothetical protein 0.0079 0.0258 0.0215
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0 0.5
Schistosoma mansoni peptidase Clp (S14 family) 0.0079 0.0258 0.0224
Trypanosoma brucei acetyl-CoA carboxylase 0.1429 1 1
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0194 0.1088 0.2905
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.0258 0.0258
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0052 0.0063 0.003
Schistosoma mansoni acetyl-CoA carboxylase 0.1429 1 1
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.005 0.0052 0.0017
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1429 1 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0544 0.3618 0.3584
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0079 0.0258 0.029
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0544 0.3618 1
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.005 0.0052 0.0018
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0194 0.1088 0.2905
Schistosoma mansoni aspartate carbamoyltransferase 0.0123 0.0578 0.0545
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0244 0.1449 0.5
Loa Loa (eye worm) hypothetical protein 0.016 0.0845 0.0828
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0544 0.3618 0.5922
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0544 0.3618 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0079 0.0258 0.0578
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0194 0.1088 0.172
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.0063 0.0063
Loa Loa (eye worm) hypoxia-induced factor 1 0.0148 0.0756 0.0734
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0 0.5
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0194 0.1088 0.2905
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0194 0.1088 0.1041
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0052 0.0063 0.003
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.005 0.0052 0.0052
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1429 1 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0194 0.1088 0.172
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.0258 0.0578
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0194 0.1088 0.1057
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.005 0.0052 0.0018
Leishmania major carboxylase, putative 0.0544 0.3618 0.3584
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.0258 0.0578
Loa Loa (eye worm) acetyltransferase 0.0146 0.0742 0.072
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0079 0.0258 0.0258
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.005 0.0052 0.0052
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0194 0.1088 0.2905
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1034 0.7151 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0194 0.1088 0.1041
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0544 0.3618 1
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0123 0.0578 0.1476
Echinococcus granulosus histone acetyltransferase KAT2B 0.0142 0.0713 0.0713
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0226 0.1318 0.3551
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0079 0.0258 0.0578
Plasmodium falciparum carbamoyl phosphate synthetase 0.0123 0.0578 0.0742
Trypanosoma cruzi acetyl-CoA carboxylase 0.0884 0.6073 1
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.005 0.0052 0.0052
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.0063 0.0011
Trypanosoma brucei unspecified product 0.0358 0.2272 0.2232
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0146 0.0742 0.0694
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0194 0.1088 0.1041
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0146 0.0742 0.071
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0194 0.1088 0.3233
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0123 0.0578 0.0874
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.005 0.0052 0.0052
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0123 0.0578 0.0545
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0194 0.1088 0.1041
Leishmania major carbamoyl-phosphate synthase, putative 0.0123 0.0578 0.0529
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.005 0.0052 0.0052
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0544 0.3618 1
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0123 0.0578 0.0809
Chlamydia trachomatis biotin carboxylase 0.0494 0.3257 1
Toxoplasma gondii carbamoylphosphate synthetase 0.0123 0.0578 0.0578
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0123 0.0578 0.1476
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0194 0.1088 0.1088
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0123 0.0578 0.0545
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1429 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0544 0.3618 0.3595
Brugia malayi Carboxyl transferase domain containing protein 0.1378 0.9639 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0 uM In vitro effective concentration of the compound required to agonise oxotremorine-induced tremors in guinea pig ileum ;nd is No Data. ChEMBL. 2704032
Emax (functional) = 0 Maximum contractile response in guinea pig ileum relative to that elicited by carbachol was determined ChEMBL. 2258904
Emax (functional) = 0 Maximum contractile response relative to that elicited by carbachol in guinea pig ileum ChEMBL. 2704032
Kd (binding) = 125 uM Dissociation constant towards Muscarinic acetylcholine receptor in guinea pig ileum ChEMBL. 2258904
Kd (functional) = 125 uM Equilibrium dissociation constant of the compound-receptor complex was determined by its ability to antagonize carbachol-induced contractions in the ileum (spasmolytic activity). ChEMBL. 2704032
Kd (binding) = 125 uM Dissociation constant towards Muscarinic acetylcholine receptor in guinea pig ileum ChEMBL. 2258904
Ki (binding) = 25.4 uM Inhibition of specific binding of [3H]-NMS to Muscarinic acetylcholine receptor in rat cerebral cortex by using competitive binding assay ChEMBL. 2258904
Ki (binding) = 25.4 uM Compound was tested for the concentration that inhibited the specific binding of (-)-[3H]-NMS to muscarinic receptor in the rat cerebral cortex ChEMBL. 2704032
Ki (binding) = 25.4 uM Compound was tested for the concentration that inhibited the specific binding of (-)-[3H]-NMS to muscarinic receptor in the rat cerebral cortex ChEMBL. 2704032
Tremorolytic dose (functional) = 119 uM kg-1 Antimuscarinic activity in intact mice was determined as the dose required to double the dose of oxotremorine inducing a predetermined tremor intensity. ChEMBL. 2704032
Tremorolytic dose (functional) = 119 uM kg-1 Antimuscarinic activity in intact mice was determined as the dose required to double the dose of oxotremorine inducing a predetermined tremor intensity. ChEMBL. 2704032

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

2 literature references were collected for this gene.

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