Detailed information for compound 73620

Basic information

Technical information
  • TDR Targets ID: 73620
  • Name: 5-amino-7-[3-[(2-aminoacetyl)amino]pyrrolidin -1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinol ine-3-carboxylic acid
  • MW: 421.398 | Formula: C19H21F2N5O4
  • H donors: 4 H acceptors: 4 LogP: -1.5 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCC(=O)NC1CCN(C1)c1c(F)c(N)c2c(c1F)n(cc(c2=O)C(=O)O)C1CC1
  • InChi: 1S/C19H21F2N5O4/c20-13-15(23)12-16(26(9-1-2-9)7-10(18(12)28)19(29)30)14(21)17(13)25-4-3-8(6-25)24-11(27)5-22/h7-9H,1-6,22-23H2,(H,24,27)(H,29,30)
  • InChiKey: BSEGWIQSQRRXNR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-amino-7-[3-[(2-aminoacetyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid
  • 5-amino-7-[3-[(2-amino-1-oxoethyl)amino]-1-pyrrolidinyl]-1-cyclopropyl-6,8-difluoro-4-oxo-3-quinolinecarboxylic acid
  • 5-azanyl-7-[3-(2-azanylethanoylamino)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid
  • 5-amino-1-cyclopropyl-6,8-difluoro-7-[3-(glycylamino)pyrrolidino]-4-keto-quinoline-3-carboxylic acid
  • 5-amino-1-cyclopropyl-6,8-difluoro-7-[3-(glycylamino)pyrrolidin-1-yl]-4-keto-quinoline-3-carboxylic acid
  • 5-amino-7-[3-(2-aminoethanoylamino)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxo-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
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0211 0.0778 0.9352
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0099 0.0213 0.2086
Entamoeba histolytica hypothetical protein 0.0198 0.0712 0.8509
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0079 0.0112 0.0795
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.032 0.1328 0.1126
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0186 0.065 0.7714
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0221 0.0828 1
Echinococcus multilocularis thymidine phosphorylase 0.2037 1 1
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.2037 1 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0163 0.0534 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0221 0.0828 1
Mycobacterium ulcerans thymidine phosphorylase 0.2037 1 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0228 0.1882
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0102 0.0228 0.2286
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0221 0.0828 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.0313 0.2579
Loa Loa (eye worm) phosphatidylinositol 3 0.0297 0.1212 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0186 0.065 0.7714
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0221 0.0828 1
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0575 0.2616 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0067 0.005 0.0609
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.032 0.1328 0.1126
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0221 0.0828 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0198 0.0712 0.8509
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.032 0.1328 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0067 0.005 0.5
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0221 0.0828 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0221 0.0828 1

Activities

Activity type Activity value Assay description Source Reference
Cleavage (functional) = 5 ug ml-1 In vitro concentration inhibiting DNA gyrase induced cleavage in E. coli H560. ChEMBL. 1366133
MIC (functional) = 0.1 ug ml-1 In vitro antibacterial activity against gram positive S. aureus UC76. ChEMBL. 1366133
MIC (functional) = 0.2 ug ml-1 In vitro antibacterial activity against gram negative E. cloacae MA 2646. ChEMBL. 1366133
MIC (functional) = 0.2 ug ml-1 In vitro antibacterial activity against gram negative E. coli Vogel. ChEMBL. 1366133
MIC (functional) = 0.2 ug ml-1 In vitro antibacterial activity against gram positive S. pyogenes C-203. ChEMBL. 1366133
MIC (functional) = 0.4 ug ml-1 In vitro antibacterial activity against gram negative K. pneumoniae MGH-2. ChEMBL. 1366133
MIC (functional) = 0.4 ug ml-1 In vitro antibacterial activity against gram negative P. rettgeri M-1771. ChEMBL. 1366133
MIC (functional) = 0.4 ug ml-1 In vitro antibacterial activity against gram positive S. aureus H-228. ChEMBL. 1366133
MIC (functional) = 0.4 ug ml-1 In vitro antibacterial activity against gram positive E. laec MGH-2. ChEMBL. 1366133
MIC (functional) = 0.4 ug ml-1 In vitro antibacterial activity against gram positive S. pneumoniae SV-1. ChEMBL. 1366133
MIC (functional) = 1.6 ug ml-1 In vitro antibacterial activity against gram negative P. aeruginosa UI-18. ChEMBL. 1366133
PD50 (functional) = 0.4 mg kg-1 In vivo potency against acute systemic infection in mouse caused by E. coli vogel on subcutaneous injection. ChEMBL. 1366133
PD50 (functional) = 1 mg kg-1 In vivo potency against acute systemic infection in mouse caused by E. coli Vogel on oral administration by gavage. ChEMBL. 1366133
PD50 (functional) = 8.1 mg kg-1 In vivo potency against acute systemic infection in mouse caused by S. pyogenes C-203 on subcutaneous injection ChEMBL. 1366133
PD50 (functional) = 16 mg kg-1 In vivo potency against acute systemic infection in mouse caused by S. pneumoniae SV-1 on subcutaneous injection. ChEMBL. 1366133
PD50 (functional) = 29 mg kg-1 In vivo potency against acute systemic infection in mouse caused by S. pneumoniae SV-1 on oral administration by gavage. ChEMBL. 1366133
PD50 (functional) = 36 mg kg-1 In vivo potency against acute systemic infection in mouse caused by S. pyogenes C-203 on oral administration by gavage ChEMBL. 1366133
S = 0.07 mg ml-1 Solubility (at pH 7.4) ChEMBL. 1366133
S = 3.5 mg ml-1 Solubility (in 0.1 N HCl) ChEMBL. 1366133
S = 17 mg ml-1 Aqueous solubility ChEMBL. 1366133
S = 69 mg ml-1 Solubility (at pH 4) ChEMBL. 1366133

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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