Detailed information for compound 1679515

Basic information

Technical information
  • TDR Targets ID: 1679515
  • Name: 8-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrro lo[3,4-b]pyridin-6-yl]-1-cyclopropyl-7-fluoro -9-methyl-4-oxoquinolizine-3-carboxylic acid
  • MW: 385.432 | Formula: C21H24FN3O3
  • H donors: 2 H acceptors: 3 LogP: -0.48 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cn2c(c(c1N1C[C@H]3[C@@H](C1)CCCN3)C)c(cc(c2=O)C(=O)O)C1CC1
  • InChi: 1S/C21H24FN3O3/c1-11-18-14(12-4-5-12)7-15(21(27)28)20(26)25(18)9-16(22)19(11)24-8-13-3-2-6-23-17(13)10-24/h7,9,12-13,17,23H,2-6,8,10H2,1H3,(H,27,28)/t13-,17+/m1/s1
  • InChiKey: LPFFKRSIFTURFF-DYVFJYSZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 8-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid
  • 8-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-3-quinolizinecarboxylic acid
  • 8-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-7-fluoro-4-keto-9-methyl-quinolizine-3-carboxylic acid
  • 186293-50-5
  • AIDS-094821
  • 1-Cyclopropyl-7-fluoro-9-methyl-8-(4aR,7aR)-octahydro-pyrrolo(3,4-b)pyridin-6-yl-4-oxo-4H-quinolizine-3-carboxylic acid
  • AIDS094821
  • 1-Cyclopropyl-7-fluoro-9-methyl-8-(4aR,7aR)-octahydro-pyrrolo[3,4-b]pyridin-6-yl-4-oxo-4H-quinolizine-3-carboxylic acid
  • 181141-53-7 (HYDROCHLORIDE)

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
Leishmania major acetyl-CoA carboxylase, putative 1.5555 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.5925 0.2839 1
Brugia malayi Carboxyl transferase domain containing protein 1.5011 0.9595 0.5
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.5925 0.2839 0.5074
Trypanosoma brucei unspecified product 0.3895 0.1329 0.1329
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.5925 0.2839 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.5925 0.2839 1
Mycobacterium ulcerans pyruvate carboxylase 0.5925 0.2839 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.5925 0.2839 0.5074
Entamoeba histolytica acetyl-coA carboxylase, putative 0.2653 0.0405 0.5
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 1.1257 0.6803 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.5925 0.2839 1
Chlamydia trachomatis biotin carboxylase 0.538 0.2433 1
Trypanosoma brucei acetyl-CoA carboxylase 1.5555 1 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.5925 0.2839 0.2839
Trypanosoma cruzi acetyl-CoA carboxylase 0.963 0.5594 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 1.5555 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.5925 0.2839 0.2839
Toxoplasma gondii acetyl-coA carboxylase ACC2 1.5555 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.5925 0.2839 0.2839
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.5925 0.2839 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.5925 0.2839 0.2839
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.2653 0.0405 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 1.5011 0.9595 0.5
Toxoplasma gondii pyruvate carboxylase 0.5925 0.2839 0.2839
Leishmania major carboxylase, putative 0.5925 0.2839 0.2839
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.5925 0.2839 0.2839
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 1.1257 0.6803 0.5
Schistosoma mansoni pyruvate carboxylase 0.5925 0.2839 0.2839
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.5925 0.2839 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.5925 0.2839 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.5925 0.2839 0.2839
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.5925 0.2839 0.2839
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 1.5555 1 1
Schistosoma mansoni acetyl-CoA carboxylase 1.5555 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 1 mg kg-1 In vivo efficacy against E. coli JUHL by subcutaneous administration ChEMBL. 8759628
ED50 (functional) = 6.1 mg kg-1 In vivo efficacy of the compound against S. aureus NCTC10649M after subcutaneous administration ChEMBL. 8759628
ED50 (functional) = 29.3 mg kg-1 In vivo efficacy of the compound against S. aureus NCTC10649M after oral administration ChEMBL. 8759628
ED50 (functional) > 50 mg kg-1 In vivo efficacy against P. aeruginosa 5007 following p.o. administration. ChEMBL. 8759628
MIC (functional) = 0.005 ug ml-1 In vitro antibacterial activity against gram-negative organism K. pneumoniae ATCC-8045 ChEMBL. 8759628
MIC (functional) = 0.05 ug ml-1 In vitro antibacterial activity against gram-positive organism Staphylococcus aureus ATCC 6538p ChEMBL. 8759628
MIC (functional) = 0.05 ug ml-1 In vitro antibacterial activity against gram-positive organism Staphylococcus aureus NCTC10649M ChEMBL. 8759628
MIC (functional) = 0.05 ug ml-1 In vitro antibacterial activity against gram-positive organism Streptococcus bovis A-5169 ChEMBL. 8759628
MIC (functional) = 0.05 ug ml-1 In vitro antibacterial against gram-negative organism Escherichia coli JUHL ChEMBL. 8759628
MIC (functional) = 0.05 ug ml-1 In vitro antibacterial activity against gram-negative organism Enterococcus aerogenes ATCC-13048 ChEMBL. 8759628
MIC (functional) = 0.1 ug ml-1 In vitro antibacterial activity of the compound against gram-positive organism Enterococcus faecium ATCC-8043 ChEMBL. 8759628
MIC (functional) = 0.78 ug ml-1 In vitro antibacterial activity against gram-positive organism Staphylococcus aureus 1775 ChEMBL. 8759628
MIC (functional) = 1.56 ug ml-1 In vitro antibacterial activity against gram-negative organism Prov. stuartii CMX-640 ChEMBL. 8759628

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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