Detailed information for compound 171794

Basic information

Technical information
  • TDR Targets ID: 171794
  • Name: 8-[(4aS,7aS)-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+/m0/s1
  • InChiKey: LPFFKRSIFTURFF-SUMWQHHRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 8-[(4aS,7aS)-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-[(4aS,7aS)-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-[(4aS,7aS)-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
  • ABT 255
  • 186293-38-9
  • 4H-Quinolizine-3-carboxylic acid, 1-cyclopropyl-7-fluoro-9-methyl-8-((4aS,7aS)-octahydro-6H-pyrrolo(3,4-b)pyridin-6-yl)-4-oxo-
  • 181141-52-6 (HYDROCHLORIDE)
  • 4H-Quinolizine-3-carboxylic acid, 1-cyclopropyl-7-fluoro-9-methyl-8-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-
  • ABT-255
  • AIDS-039356
  • AIDS039356
  • 4H-Quinolizine-3-carboxylic acid, 8-[(4aSR,7aSR)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-
  • AIDS-108143
  • AIDS108143

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

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 0.3 ug ml-1 Concentration which causes 50% of the gyrase (E. coli H560)-mediated maximal DNA cleavage. ChEMBL. 8759628
CC50 (functional) = 0.3 ug ml-1 Concentration which causes 50% of the gyrase (E. coli H560)-mediated maximal DNA cleavage. ChEMBL. 8759628
Cmax (ADMET) = 0.05 ug ml-1 Maximum plasma concentration in rats after an oral dose of 5 mg/kg ChEMBL. 8759628
Cmax (ADMET) = 0.53 ug ml-1 Maximum plasma concentration in rats after an oral dose of 5 mg/kg ChEMBL. 8759628
ED50 (functional) = 0.5 mg kg-1 In vivo efficacy of the compound against S. aureus NCTC10649M after subcutaneous administration ChEMBL. 8759628
ED50 (functional) = 0.5 mg kg-1 In vivo efficacy of the compound against S. aureus NCTC10649M after subcutaneous administration ChEMBL. 8759628
ED50 (functional) = 0.9 mg kg-1 In vivo efficacy of the compound against S. aureus NCTC10649M after subcutaneous administration ChEMBL. 8759628
ED50 (functional) = 0.9 mg kg-1 In vivo efficacy of the compound against S. aureus NCTC10649M after subcutaneous administration ChEMBL. 8759628
ED50 (functional) = 1 mg kg-1 In vivo efficacy against E. coli JUHL after oral administration ChEMBL. 8759628
ED50 (functional) = 1 mg kg-1 In vivo efficacy against E. coli JUHL by subcutaneous administration ChEMBL. 8759628
ED50 (functional) = 1 mg kg-1 In vivo efficacy against E. coli JUHL after oral administration ChEMBL. 8759628
ED50 (functional) = 1 mg kg-1 In vivo efficacy against E. coli JUHL by subcutaneous administration ChEMBL. 8759628
ED50 (functional) = 2.2 mg kg-1 In vivo efficacy of the compound against Strep. administered ChEMBL. 8759628
ED50 (functional) = 2.5 mg kg-1 In vivo efficacy of the compound against S. aureus NCTC10649M after oral administration ChEMBL. 8759628
ED50 (functional) = 2.5 mg kg-1 In vivo efficacy of the compound against S. aureus NCTC10649M after oral administration ChEMBL. 8759628
ED50 (functional) = 3.1 mg kg-1 In vivo efficacy of the compound against S. aureus NCTC10649M after oral administration ChEMBL. 8759628
ED50 (functional) = 3.1 mg kg-1 In vivo efficacy of the compound against S. aureus NCTC10649M after oral administration ChEMBL. 8759628
ED50 (functional) = 3.3 mg kg-1 In vivo efficacy against E. coli JUHL after oral administration ChEMBL. 8759628
ED50 (functional) = 3.3 mg kg-1 In vivo efficacy against E. coli JUHL after oral administration ChEMBL. 8759628
ED50 (functional) = 3.6 mg kg-1 In vivo efficacy of the compound against Strep. administration ChEMBL. 8759628
ED50 (functional) = 4.4 mg kg-1 In vivo efficacy of the compound against Strep. 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) > 8 mg kg-1 In vivo efficacy against P. aeruginosa 5007 after subcutaneous administration ChEMBL. 8759628
ED50 (functional) > 8 mg kg-1 In vivo efficacy of the compound against Strep. administered ChEMBL. 8759628
ED50 (functional) = 12.5 mg kg-1 In vivo efficacy of the compound against Strep. administration ChEMBL. 8759628
ED50 (functional) = 21.4 mg kg-1 In vivo efficacy against P. aeruginosa 5007 following p.o. administration. ChEMBL. 8759628
ED50 (functional) = 21.4 mg kg-1 In vivo efficacy against P. aeruginosa 5007 following p.o. 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) = 32.2 mg kg-1 In vivo efficacy of the compound against Strep. administration ChEMBL. 8759628
ED50 (functional) = 36.4 mg kg-1 In vivo efficacy against P. aeruginosa 5007 following p.o. administration. ChEMBL. 8759628
ED50 (functional) = 36.4 mg kg-1 In vivo efficacy against P. aeruginosa 5007 following p.o. administration. ChEMBL. 8759628
ED50 (functional) > 50 mg kg-1 In vivo efficacy against P. aeruginosa 5007 following p.o. administration. ChEMBL. 8759628
F (ADMET) = 13 % Oral bioavailability in rat (dose 5 mg/kg) ChEMBL. 8759628
F (ADMET) = 42 % Oral bioavailability in rat (dose 5 mg/kg) ChEMBL. 8759628
MIC (functional) = 0.005 ug ml-1 In vitro antibacterial against gram-negative organism Escherichia coli JUHL 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) = 0.005 ug ml-1 In vitro antibacterial against gram-negative organism Escherichia coli JUHL ChEMBL. 8759628
MIC (functional) = 0.01 ug ml-1 In vitro antibacterial activity against gram-positive organism Staphylococcus aureus ATCC 6538p ChEMBL. 8759628
MIC (functional) = 0.01 ug ml-1 In vitro antibacterial activity against gram-positive organism Staphylococcus aureus NCTC10649M ChEMBL. 8759628
MIC (functional) = 0.01 ug ml-1 In vitro antibacterial activity against gram-negative organism K. pneumoniae ATCC-8045 ChEMBL. 8759628
MIC (functional) = 0.01 ug ml-1 In vitro antibacterial activity of the compound against gram-positive organism Streptococcus pyogenes EES61 ChEMBL. 8759628
MIC (functional) = 0.01 ug ml-1 In vitro antibacterial activity against gram-positive organism Staphylococcus aureus ATCC 6538p ChEMBL. 8759628
MIC (functional) = 0.01 ug ml-1 In vitro antibacterial activity against gram-positive organism Staphylococcus aureus NCTC10649M ChEMBL. 8759628
MIC (functional) = 0.01 ug ml-1 In vitro antibacterial activity against gram-negative organism K. pneumoniae ATCC-8045 ChEMBL. 8759628
MIC (functional) = 0.02 ug ml-1 In vitro antibacterial activity against gram-positive S. aureus NCTC 10649M ChEMBL. 10514290
MIC (functional) = 0.02 ug ml-1 In vitro antibacterial activity against gram-negative organism Enterococcus aerogenes ATCC-13048 ChEMBL. 8759628
MIC (functional) = 0.02 ug ml-1 In vitro antibacterial activity against gram-positive organism Staphylococcus aureus NCTC10649M ChEMBL. 8759628
MIC (functional) = 0.02 ug ml-1 In vitro antibacterial activity against gram-negative organism Enterococcus aerogenes ATCC-13048 ChEMBL. 8759628
MIC (functional) = 0.02 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 S. pyogenes 930 ChEMBL. 10514290
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 activity of the compound against gram-positive organism Streptococcus pyogenes EES61 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) = 0.05 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) = 0.06 ug ml-1 Inhibitory activity of the compound against enterococcus faecalis Van B ChEMBL. 8759628
MIC (functional) = 0.1 ug ml-1 In vitro antibacterial activity against gram-positive E. faecium ATCC 8043 ChEMBL. 10514290
MIC (functional) = 0.1 ug ml-1 In vitro antibacterial activity of the compound against gram negitive E. coli KNK 437 ChEMBL. 10514290
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) = 0.1 ug ml-1 In vitro antibacterial activity of the compound against gram-positive organism Enterococcus faecium ATCC-8043 ChEMBL. 8759628
MIC (functional) = 0.1 ug ml-1 In vitro antibacterial activity of the compound against gram negitive E. coli KNK 437 ChEMBL. 10514290
MIC (functional) = 0.2 ug ml-1 In vitro antibacterial activity against gram-negative organism Pseudomonas aeruginosa 5007 ChEMBL. 8759628
MIC (functional) = 0.39 ug ml-1 In vitro antibacterial activity against Gram-negative P. aeruginosa 5007 ChEMBL. 10514290
MIC (functional) = 0.39 ug ml-1 In vitro antibacterial activity against gram-positive organism Staphylococcus aureus 1775 ChEMBL. 8759628
MIC (functional) = 0.39 ug ml-1 In vitro antibacterial activity against gram-negative organism Prov. stuartii CMX-640 ChEMBL. 8759628
MIC (functional) = 0.39 ug ml-1 In vitro antibacterial activity against gram-negative organism Pseudomonas aeruginosa 5007 ChEMBL. 8759628
MIC (functional) = 0.39 ug ml-1 In vitro antibacterial activity against gram-positive organism Staphylococcus aureus 1775 ChEMBL. 8759628
MIC (functional) = 0.39 ug ml-1 In vitro antibacterial activity against gram-negative organism Prov. stuartii CMX-640 ChEMBL. 8759628
MIC (functional) = 0.5 ug ml-1 Inhibitory activity of the compound against enterococcus faecium Van A ChEMBL. 8759628
MIC (functional) = 0.78 ug ml-1 In vitro antibacterial activity against gram-positive S. aureus 1775 ChEMBL. 10514290
MIC (functional) = 0.78 ug ml-1 In vitro antibacterial activity against gram-positive organism Staphylococcus aureus 1775 ChEMBL. 8759628
MIC (functional) = 0.78 ug ml-1 In vitro antibacterial activity against gram-negative organism Prov. stuartii CMX-640 ChEMBL. 8759628
MIC (functional) = 0.78 ug ml-1 In vitro antibacterial activity against gram-negative organism Pseudomonas aeruginosa 5007 ChEMBL. 8759628
MIC (functional) = 0.78 ug ml-1 In vitro antibacterial activity against gram-positive organism Staphylococcus aureus 1775 ChEMBL. 8759628
MIC (functional) = 0.78 ug ml-1 In vitro antibacterial activity against gram-negative organism Prov. stuartii CMX-640 ChEMBL. 8759628
MIC (functional) = 1.56 ug ml-1 In vitro antibacterial activity against gram negitive P. cepacia 2961 ChEMBL. 10514290
MIC (functional) = 1.56 ug ml-1 In vitro antibacterial activity against gram-negative organism Prov. stuartii CMX-640 ChEMBL. 8759628
MIC (functional) = 3.1 ug ml-1 In vitro antibacterial activity against gram negitive P. aeruginosa DPHP 5263 ChEMBL. 10514290
MIC (functional) = 3.1 ug ml-1 In vitro antibacterial activity against gram-negative organism Pseudomonas aeruginosa DPHD-2862 ChEMBL. 8759628
MIC (functional) = 12.5 ug ml-1 In vitro antibacterial activity against gram-negative organism Pseudomonas aeruginosa DPHD-2862 ChEMBL. 8759628
Solubility = 3.1 mg ml-1 Aqueous solubility of the compound was determined in pH 7.4 phosphate buffer (0.05 M) at 37 degree C ChEMBL. 8759628
T1/2 (ADMET) = 3 hr Plasma half-life in rats after an oral dose of 5 mg/kg ChEMBL. 8759628
T1/2 (ADMET) = 3.5 hr Plasma half-life of the compound in rats after an oral dose of 5 mg/kg 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

2 literature references were collected for this gene.

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