Detailed information for compound 232969

Basic information

Technical information
  • TDR Targets ID: 232969
  • Name: 5-amino-7-(3-aminoazetidin-1-yl)-1-cyclopropy l-6,8-difluoro-4-oxoquinoline-3-carboxylic ac id
  • MW: 350.32 | Formula: C16H16F2N4O3
  • H donors: 3 H acceptors: 3 LogP: -1.2 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1CN(C1)c1c(F)c(N)c2c(c1F)n(cc(c2=O)C(=O)O)C1CC1
  • InChi: 1S/C16H16F2N4O3/c17-10-12(20)9-13(11(18)14(10)21-3-6(19)4-21)22(7-1-2-7)5-8(15(9)23)16(24)25/h5-7H,1-4,19-20H2,(H,24,25)
  • InChiKey: KUBSPTAIVIRIHC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-amino-7-(3-aminoazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid
  • 5-amino-7-(3-amino-1-azetidinyl)-1-cyclopropyl-6,8-difluoro-4-oxo-3-quinolinecarboxylic acid
  • 5-azanyl-7-(3-azanylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid
  • 5-amino-7-(3-aminoazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-keto-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
Brugia malayi hypothetical protein 0.0517 0.2666 1
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0973 0.5224 0.5925
Trichomonas vaginalis conserved hypothetical protein 0.0973 0.5224 1
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0092 0.0279 0.1421
Treponema pallidum penicillin-binding protein (pbp-3) 0.1736 0.9508 0.9494
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0077 0.0198 0.1008
Trypanosoma brucei Adenine phosphoribosyltransferase, putative 0.0092 0.0279 0.1297
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0262 0.1236 0.1751
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0077 0.0198 0.1008
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0077 0.0198 0.1008
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0391 0.1961 1
Schistosoma mansoni voltage-gated cation channel 0.0077 0.0198 0.1008
Loa Loa (eye worm) hypothetical protein 0.0313 0.1523 0.5496
Schistosoma mansoni lozenge 0.0065 0.0128 0.0654
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.0157 0.0647 0.0442
Loa Loa (eye worm) hypothetical protein 0.0517 0.2666 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.0391 0.1961 1
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0092 0.0279 0.1421
Brugia malayi orotate phosphoribosyltransferase family protein 0.0092 0.0279 0.1045
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0092 0.0279 0.1421
Brugia malayi hypothetical protein 0.012 0.0439 0.1647
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0391 0.1961 1
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0717 0.3789 0.6421
Loa Loa (eye worm) adenine phosphoribosyltransferase 0.0092 0.0279 0.0592
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0391 0.1961 1
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.03 0.1447 0.2137
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0077 0.0198 0.1008
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0394 0.1974 0.3101
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0973 0.5224 0.9048
Mycobacterium ulcerans lipoprotein LpqF 0.0126 0.0471 0.023
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0391 0.1961 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0391 0.1961 1
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Loa Loa (eye worm) calcium channel 0.0077 0.0198 0.0273
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.085 0.4532 0.7781
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0092 0.0279 0.1297
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0157 0.0647 0.0674
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0391 0.1961 1
Brugia malayi Phosphoribosyl transferase domain containing protein 0.0391 0.1961 0.7354
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1824 1 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0391 0.1961 1
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0077 0.0198 0.1008
Giardia lamblia Guanine phosphoribosyltransferase 0.0391 0.1961 1
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0092 0.0279 0.1421
Treponema pallidum penicillin-binding protein (pbp-2) 0.0973 0.5224 0.5088
Brugia malayi Pre-SET motif family protein 0.0207 0.0926 0.3472
Echinococcus multilocularis voltage dependent calcium channel 0.0077 0.0198 0.1008
Leishmania major xanthine phosphoribosyltransferase 0.0391 0.1961 1
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0391 0.1961 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0092 0.0279 0.1421
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.085 0.4532 0.7781
Onchocerca volvulus 0.0517 0.2666 1
Trypanosoma brucei Adenine phosphoribosyltransferase, putative 0.0092 0.0279 0.1297
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.1066 0.5745 1
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0717 0.3789 0.6421
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0092 0.0279 0.1297
Onchocerca volvulus 0.0391 0.1961 0.7045
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0092 0.0279 0.1421
Echinococcus multilocularis Protein lozenge 0.0065 0.0128 0.0654
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0391 0.1961 1
Trypanosoma cruzi Adenine phosphoribosyltransferase, putative 0.0092 0.0279 0.1297
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.0391 0.1961 1
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0391 0.1961 1
Trypanosoma cruzi Adenine phosphoribosyltransferase, putative 0.0092 0.0279 0.1297
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0126 0.0471 0.0351
Trichomonas vaginalis set domain proteins, putative 0.0236 0.1086 0.1633
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Trypanosoma brucei beta lactamase 0.0126 0.0471 0.2291
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0207 0.0926 0.3142
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0717 0.3789 0.4205
Trypanosoma cruzi Adenine phosphoribosyltransferase, putative 0.0092 0.0279 0.1297
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0077 0.0198 0.1008
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0391 0.1961 1
Trypanosoma brucei orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0092 0.0279 0.1297
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0077 0.0198 0.1008
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.03 0.1447 0.2137
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0077 0.0198 0.1008
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.0391 0.1961 1
Echinococcus granulosus uridine 5' monophosphate synthase 0.0092 0.0279 0.1421
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0391 0.1961 1
Echinococcus granulosus voltage dependent calcium channel 0.0077 0.0198 0.1008
Schistosoma mansoni uracil phosphoribosyltransferase 0.0092 0.0279 0.1421
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0157 0.0647 0.0674
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.085 0.4532 0.5096
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0262 0.1236 0.1147
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0391 0.1961 1
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0126 0.0471 0.0351
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0394 0.1974 0.3101
Onchocerca volvulus 0.0236 0.1086 0.3383
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0391 0.1961 1
Mycobacterium ulcerans penicillin-binding protein PbpA 0.1066 0.5745 0.6549
Echinococcus granulosus adenine phosphoribosyltransferase 0.0092 0.0279 0.1421
Treponema pallidum penicillin-binding protein (pbp-1) 0.1824 1 1
Treponema pallidum hypothetical protein 0.0157 0.0647 0.0379
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0077 0.0198 0.1008
Echinococcus multilocularis adenine phosphoribosyltransferase 0.0092 0.0279 0.1421
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1579 0.8625 1
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0077 0.0198 0.0741
Loa Loa (eye worm) hypothetical protein 0.0077 0.0198 0.0273
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0391 0.1961 0.2015
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0281 0.134 0.1941
Brugia malayi Adenine phosphoribosyltransferase 0.0092 0.0279 0.1045
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.1066 0.5745 1
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.0391 0.1961 0.3401
Echinococcus multilocularis voltage dependent calcium channel 0.0077 0.0198 0.1008
Loa Loa (eye worm) orotate phosphoribosyltransferase 0.0092 0.0279 0.0592
Loa Loa (eye worm) hypothetical protein 0.0517 0.2666 1
Trypanosoma cruzi Adenine phosphoribosyltransferase, putative 0.0092 0.0279 0.1297

Activities

Activity type Activity value Assay description Source Reference
Log k' (ADMET) = -0.0505 HPLC capacity factor (k') ChEMBL. 7990118
MIC (functional) = 0.015 ug ml-1 Minimum inhibitory concentration (MIC) preventing growth of Bacillus subtilis ChEMBL. 8464033
MIC (functional) = 0.015 ug ml-1 Minimum inhibitory concentration (MIC) preventing growth of Bacillus cereus ChEMBL. 8464033
MIC (functional) = 0.015 ug ml-1 Minimum inhibitory concentration (MIC) preventing growth of Morganella morganii ChEMBL. 8464033
MIC (functional) = 0.015 ug ml-1 Minimum inhibitory concentration (MIC)preventing growth of Klebsiella pneumoniae ChEMBL. 8464033
MIC (functional) = 0.015 ug ml-1 Minimum inhibitory concentration (MIC)preventing growth of Escherichia coli ChEMBL. 8464033
MIC (functional) = 0.015 ug ml-1 Minimum inhibitory concentration (MIC)preventing growth of Enterobacter cloacae ChEMBL. 8464033
MIC (functional) = 0.015 ug ml-1 Minimum inhibitory concentration (MIC)preventing growth of Escherichia coli ChEMBL. 8464033
MIC (functional) = 0.06 ug ml-1 Minimum inhibitory concentration (MIC) preventing growth of Streptococcus aureus ChEMBL. 8464033
MIC (functional) = 0.06 ug ml-1 Minimum inhibitory concentration (MIC) preventing growth of Proteus vulgaris ChEMBL. 8464033
MIC (functional) = 0.12 ug ml-1 Minimum inhibitory concentration (MIC) preventing growth of Staphylococcus epidermidis ChEMBL. 8464033
MIC (functional) = 0.25 ug ml-1 Minimum inhibitory concentration (MIC) preventing growth of Streptococcus faecalis ATCC 10541 ChEMBL. 8464033
MIC (functional) = 0.25 ug ml-1 Minimum inhibitory concentration (MIC)preventing growth of Pseudomonas aeruginosa ChEMBL. 8464033
pKa1 = 6.65 Measured ionization constant (pKa) ChEMBL. 7990118

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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