Detailed information for compound 170570

Basic information

Technical information
  • TDR Targets ID: 170570
  • Name: 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-[3-(t riazol-1-yl)pyrrolidin-1-yl]quinolizine-3-car boxylic acid
  • MW: 397.403 | Formula: C20H20FN5O3
  • H donors: 1 H acceptors: 5 LogP: 1.21 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cn2c(c(c1N1CCC(C1)n1nncc1)C)c(cc(c2=O)C(=O)O)C1CC1
  • InChi: 1S/C20H20FN5O3/c1-11-17-14(12-2-3-12)8-15(20(28)29)19(27)25(17)10-16(21)18(11)24-6-4-13(9-24)26-7-5-22-23-26/h5,7-8,10,12-13H,2-4,6,9H2,1H3,(H,28,29)
  • InChiKey: KXWMIWIQDISMNO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-[3-(1-triazolyl)-1-pyrrolidinyl]-3-quinolizinecarboxylic acid
  • 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-[3-(1,2,3-triazol-1-yl)pyrrolidin-1-yl]quinolizine-3-carboxylic acid
  • 1-cyclopropyl-7-fluoro-4-keto-9-methyl-8-[3-(triazol-1-yl)pyrrolidino]quinolizine-3-carboxylic acid
  • 1-cyclopropyl-7-fluoro-4-keto-9-methyl-8-[3-(triazol-1-yl)pyrrolidin-1-yl]quinolizine-3-carboxylic acid
  • 1-Cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-1,2,3-triazol-1-yl-pyrrolidin-1-yl)-4H-quinolizine-3-carboxylic acid
  • AIDS-094568
  • AIDS094568

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
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.1007 0.5 0.5
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1007 0.5 0.5
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.1007 0.5 0.5
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.1007 0.5 0.5
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1007 0.5 0.5
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1007 0.5 0.5
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1007 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 0.07 ug ml-1 Concentration which causes 50% of the gyrase (E. coli H560)-mediated maximal DNA cleavage. ChEMBL. 8759628
CC50 (functional) = 0.07 ug ml-1 Concentration which causes 50% of the gyrase (E. coli H560)-mediated maximal DNA cleavage. ChEMBL. 8759628
Cmax (ADMET) = 1.42 ug ml-1 Maximum plasma concentration in rats after an oral dose of 5 mg/kg ChEMBL. 8759628
F (ADMET) = 32 % Oral bioavailability in rat (dose 5 mg/kg) 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 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 against gram-negative organism Escherichia coli JUHL ChEMBL. 8759628
MIC (functional) = 0.05 ug ml-1 In vitro antibacterial activity of the compound against gram-positive organism Enterococcus faecium ATCC-8043 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 activity against gram-negative organism K. pneumoniae ATCC-8045 ChEMBL. 8759628
MIC (functional) = 0.05 ug ml-1 In vitro antibacterial activity of the compound against gram-positive organism Enterococcus faecium ATCC-8043 ChEMBL. 8759628
MIC (functional) = 0.05 ug ml-1 In vitro antibacterial activity against gram-negative organism K. pneumoniae ATCC-8045 ChEMBL. 8759628
MIC (functional) = 0.2 ug ml-1 In vitro antibacterial activity against gram-positive organism Streptococcus bovis A-5169 ChEMBL. 8759628
MIC (functional) = 0.2 ug ml-1 In vitro antibacterial activity against gram-negative organism Enterococcus aerogenes ATCC-13048 ChEMBL. 8759628
MIC (functional) = 0.2 ug ml-1 In vitro antibacterial activity against gram-positive organism Streptococcus bovis A-5169 ChEMBL. 8759628
MIC (functional) = 0.2 ug ml-1 In vitro antibacterial activity against gram-negative organism Enterococcus aerogenes ATCC-13048 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-negative organism Prov. stuartii CMX-640 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-positive organism Staphylococcus aureus 1775 ChEMBL. 8759628
MIC (functional) = 12.5 ug ml-1 In vitro antibacterial activity against gram-negative organism Pseudomonas aeruginosa DPHD-2862 ChEMBL. 8759628
Solubility = 0.001 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) = 4.8 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

1 literature reference was collected for this gene.

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