Detailed information for compound 172878

Basic information

Technical information
  • TDR Targets ID: 172878
  • Name: 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophe nyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carbo xylic acid; 4-methylbenzenesulfonic acid
  • MW: 576.544 | Formula: C26H23F3N4O6S
  • H donors: 3 H acceptors: 7 LogP: 1.57 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc(cc1)S(=O)(=O)O.NC1CCN(C1)c1nc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F
  • InChi: 1S/C19H15F3N4O3.C7H8O3S/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);2-5H,1H3,(H,8,9,10)
  • InChiKey: CSSQVOKOWWIUCX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-(3-amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid; 4-methylbenzenesulfonic acid
  • 7-(3-azanylpyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid; 4-methylbenzenesulfonic acid
  • 7-(3-aminopyrrolidino)-1-(2,4-difluorophenyl)-6-fluoro-4-keto-1,8-naphthyridine-3-carboxylic acid; tosylic acid
  • tosufloxacin
  • 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-keto-1,8-naphthyridine-3-carboxylic acid; 4-methylbenzenesulfonic acid
  • 100490-94-6
  • 115964-29-9
  • 1,8-Naphthyridine-3-carboxylic acid, 7-(3-amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-, mono(4-methylbenzenesulfonate)
  • A 64730
  • T 3262
  • Tosufloxacin tosylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Streptococcus pyogenes serotype M1 Streptokinase A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Babesia bovis NAC domain containing protein Get druggable targets OG5_127333 All targets in OG5_127333
Entamoeba histolytica transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Candida albicans similar to S. cerevisiae GAL4 enhancer protein EGD1 (YPL037C) subunit alpha of the nascent polypeptide-associated chaperone comp Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium falciparum basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium yoelii basic transcription factor 3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Loa Loa (eye worm) ICD-1 protein Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania infantum basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma brucei gambiense nascent polypeptide associated complex alpha subunit, putative Get druggable targets OG5_127333 All targets in OG5_127333
Cryptosporidium hominis NAC domain protein Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium berghei transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma cruzi transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania donovani transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma mansoni transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium knowlesi basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Toxoplasma gondii NAC domain-containing protein Get druggable targets OG5_127333 All targets in OG5_127333
Neospora caninum hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma cruzi transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma brucei transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus multilocularis transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania mexicana basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania major basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Brugia malayi beta-NAC-like protein Get druggable targets OG5_127333 All targets in OG5_127333
Cryptosporidium parvum BTF domain, basal transcription factor Get druggable targets OG5_127333 All targets in OG5_127333
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Candida albicans similar to S. cerevisiae GAL4 enhancer protein EGD1 (YPL037C) subunit alpha of the nascent polypeptide-associated chaperone comp Get druggable targets OG5_127333 All targets in OG5_127333
Theileria parva transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma japonicum ko:K01527 nascent polypeptide-associated complex subunit beta, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania braziliensis basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium vivax basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus granulosus transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Isocitrate dehydrogenase 0.2987 1 1
Echinococcus multilocularis isocitrate dehydrogenase 0.2987 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.2987 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.2987 1 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.2987 1 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2987 1 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.2987 1 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2987 1 1
Entamoeba histolytica tartrate dehydrogenase, putative 0.0363 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2987 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.2987 1 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2987 1 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.2987 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.2987 1 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.2987 1 0.5
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0363 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2987 1 1
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0363 0 0.5
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0363 0 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.2987 1 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2987 1 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.2987 1 1
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0363 0 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.2987 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.296 um PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)] ChEMBL. No reference
MIC (functional) = 0.02 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-negative organism K. pneumoniae ATCC-8045 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 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 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) = 0.2 ug ml-1 In vitro antibacterial activity of the compound against gram-positive organism Enterococcus faecium ATCC-8043 ChEMBL. 8759628
MIC (functional) = 0.2 ug ml-1 In vitro antibacterial activity of the compound against gram-positive organism Enterococcus faecium ATCC-8043 ChEMBL. 8759628
MIC (functional) = 0.39 ug ml-1 In vitro antibacterial activity of the compound against gram-positive organism Streptococcus pyogenes EES61 ChEMBL. 8759628
MIC (functional) = 0.39 ug ml-1 In vitro antibacterial activity against gram-negative organism Pseudomonas aeruginosa 5007 ChEMBL. 8759628
MIC (functional) = 0.78 ug ml-1 In vitro antibacterial activity against gram-positive organism Streptococcus bovis A-5169 ChEMBL. 8759628
MIC (functional) = 0.78 ug ml-1 In vitro antibacterial activity against gram-positive organism Streptococcus bovis A-5169 ChEMBL. 8759628
MIC (functional) = 1.56 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-negative organism Prov. stuartii CMX-640 ChEMBL. 8759628
MIC (functional) > 100 ug ml-1 In vitro antibacterial activity against gram-positive organism Staphylococcus aureus 1775 ChEMBL. 8759628
MIC (functional) > 100 ug ml-1 In vitro antibacterial activity against gram-negative organism Pseudomonas aeruginosa DPHD-2862 ChEMBL. 8759628
MIC (functional) > 100 ug ml-1 In vitro antibacterial activity against gram-positive organism Staphylococcus aureus 1775 ChEMBL. 8759628
Potency (functional) 7.3078 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 26.6011 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.6011 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.8325 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

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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