Detailed information for compound 428599

Basic information

Technical information
  • TDR Targets ID: 428599
  • Name: 7-[3-[(2-cyanoethylamino)methyl]-3-ethylazeti din-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-o xoquinoline-3-carboxylic acid
  • MW: 426.484 | Formula: C23H27FN4O3
  • H donors: 2 H acceptors: 4 LogP: 0.89 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCCNCC1(CC)CN(C1)c1c(F)cc2c(c1C)n(cc(c2=O)C(=O)O)C1CC1
  • InChi: 1S/C23H27FN4O3/c1-3-23(11-26-8-4-7-25)12-27(13-23)20-14(2)19-16(9-18(20)24)21(29)17(22(30)31)10-28(19)15-5-6-15/h9-10,15,26H,3-6,8,11-13H2,1-2H3,(H,30,31)
  • InChiKey: GVHBIBLUVINWIV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-[3-[(2-cyanoethylamino)methyl]-3-ethyl-azetidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-quinoline-3-carboxylic acid
  • 7-[3-[(2-cyanoethylamino)methyl]-3-ethyl-1-azetidinyl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-3-quinolinecarboxylic acid
  • 7-[3-[(2-cyanoethylamino)methyl]-3-ethyl-azetidin-1-yl]-1-cyclopropyl-6-fluoro-4-keto-8-methyl-quinoline-3-carboxylic acid

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
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0716 1 0.5
Treponema pallidum polypeptide deformylase (def) 0.0716 1 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0716 1 0.5
Mycobacterium ulcerans peptide deformylase 0.0716 1 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0716 1 0.5
Toxoplasma gondii hypothetical protein 0.0716 1 0.5
Trypanosoma brucei Peptide deformylase 2 0.0273 0 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0273 0 0.5
Trypanosoma brucei Polypeptide deformylase 1 0.0273 0 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0273 0 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0273 0 0.5
Plasmodium falciparum peptide deformylase 0.0716 1 0.5
Leishmania major polypeptide deformylase-like protein, putative 0.0273 0 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0273 0 0.5
Plasmodium vivax peptide deformylase, putative 0.0716 1 0.5

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 6.5 ug/hr.ml AUC in rat at 1 mg/kg, iv ChEMBL. 17303420
CL (ADMET) = 13 ml/min.kg Clearance in rat at 1 mg/kg, iv ChEMBL. 17303420
Cmax (ADMET) = 2.6 ug ml-1 Cmax in rat at 5 mg/kg, po ChEMBL. 17303420
F (ADMET) = 92 % Bioavailability in rat at 5 mg/kg, po ChEMBL. 17303420
Inhibition (binding) = 25 % Displacement of [3H]dofetilide from human ERG at 300 uM ChEMBL. 17303420
Inhibition (binding) = 25 % Displacement of [3H]dofetilide from human ERG at 300 uM ChEMBL. 17303420
Ki (binding) > 150 uM Displacement of [3H]dofetilide from human ERG by fliter binding assay ChEMBL. 17303420
Ki (binding) > 150 uM Displacement of [3H]dofetilide from human ERG by fliter binding assay ChEMBL. 17303420
MIC (functional) = 0.03 ug ml-1 Antibacterial activity against Staphylococcus aureus UC76 ChEMBL. 17303420
MIC (functional) = 0.03 ug ml-1 Antibacterial activity against Staphylococcus aureus SA2552 ChEMBL. 17303420
MIC (functional) = 0.06 ug ml-1 Antibacterial activity against Haemophilus influenzae HI-3542 ChEMBL. 17303420
MIC (functional) = 0.125 ug ml-1 Antibacterial activity against Streptococcus pneumoniae SV1 ChEMBL. 17303420
MIC (functional) = 0.25 ug ml-1 Antibacterial activity against Moraxella catarrhalis BC-3531 ChEMBL. 17303420
MIC (functional) = 2 ug ml-1 Antibacterial activity against fluoroquinolone resistance Streptococcus pneumoniae SP3765 ChEMBL. 17303420
t1/2 (ADMET) = 1.4 hr Half life in rat at 1 mg/kg, iv ChEMBL. 17303420
Vdss (ADMET) = 1 L/Kg Volume of distribution in rat at 1 mg/kg, iv ChEMBL. 17303420

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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