Detailed information for compound 329382

Basic information

Technical information
  • TDR Targets ID: 329382
  • Name: 6-fluoro-1-(4-hydroxyphenyl)-7-(1-methyl-2,3, 3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl) -4-oxo-1,8-naphthyridine-3-carboxylic acid
  • MW: 424.425 | Formula: C22H21FN4O4
  • H donors: 2 H acceptors: 5 LogP: 0.99 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1nc(N1CC3C(C1)CCN3C)c(c2)F
  • InChi: 1S/C22H21FN4O4/c1-25-7-6-12-9-26(11-18(12)25)21-17(23)8-15-19(29)16(22(30)31)10-27(20(15)24-21)13-2-4-14(28)5-3-13/h2-5,8,10,12,18,28H,6-7,9,11H2,1H3,(H,30,31)
  • InChiKey: FZAGJGLMIBDRKD-UHFFFAOYSA-N  

Network

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Synonyms

  • 6-fluoro-1-(4-hydroxyphenyl)-4-keto-7-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-1,8-naphthyridine-3-carboxylic acid
  • 6-fluoro-1-(4-hydroxyphenyl)-7-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-c]pyrrol-5-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
  • 6-fluoro-1-(4-hydroxyphenyl)-4-keto-7-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-c]pyrrol-5-yl)-1,8-naphthyridine-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 hypothetical protein 0.0035 0.0493 0.5
Echinococcus multilocularis Ankyrin 0.0045 0.0698 0.0698
Schistosoma mansoni ankyrin 23/unc44 0.0045 0.0693 0.2855
Loa Loa (eye worm) hypothetical protein 0.016 0.2944 0.6648
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0045 0.0698 0.2874
Echinococcus multilocularis netrin receptor unc 5 0.0045 0.0693 0.0693
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0164 0.3032 0.3032
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0045 0.0693 0.0693
Loa Loa (eye worm) hypothetical protein 0.0045 0.0693 0.1565
Brugia malayi Uncoordinated protein 44 0.0045 0.0693 0.1565
Brugia malayi Immunoglobulin I-set domain containing protein 0.0045 0.0693 0.1565
Onchocerca volvulus 0.0129 0.234 0.5284
Schistosoma mansoni jun-related protein 0.0134 0.2428 1
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0045 0.0693 0.0693
Entamoeba histolytica hypothetical protein 0.0035 0.0493 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0164 0.3032 0.3032
Onchocerca volvulus 0.0235 0.4428 1
Loa Loa (eye worm) hypothetical protein 0.0235 0.4428 1
Echinococcus granulosus jun protein 0.0164 0.3032 0.3032
Echinococcus multilocularis jun protein 0.0164 0.3032 0.3032
Brugia malayi Protein kinase domain containing protein 0.0046 0.0705 0.1592
Brugia malayi hypothetical protein 0.0129 0.234 0.5284
Schistosoma mansoni netrin receptor unc5 0.0045 0.0693 0.2855
Entamoeba histolytica hypothetical protein 0.0035 0.0493 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.0698 0.1576
Brugia malayi bZIP transcription factor family protein 0.0164 0.3032 0.6848
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0493 0.2031
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0045 0.0693 0.1565
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0493 0.0493
Schistosoma mansoni hypothetical protein 0.0134 0.2428 1
Echinococcus granulosus death domain containing protein 0.0045 0.0693 0.0693
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0519 1 1
Entamoeba histolytica hypothetical protein 0.0035 0.0493 0.5
Echinococcus granulosus netrin receptor unc 5 0.0045 0.0693 0.0693
Echinococcus granulosus Ankyrin 0.0045 0.0698 0.0698
Brugia malayi hypothetical protein 0.0035 0.0493 0.1114
Onchocerca volvulus Netrin receptor homolog 0.0045 0.0693 0.1565
Schistosoma mansoni hypothetical protein 0.0045 0.0693 0.2855
Schistosoma mansoni hypothetical protein 0.0035 0.0493 0.2031
Brugia malayi Death domain containing protein 0.0045 0.0693 0.1565
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0493 0.0493
Brugia malayi hypothetical protein 0.0235 0.4428 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.1 ug ml-1 Antibacterial activity against Escherichia coli strain 25922 ChEMBL. 15341485
MIC (functional) = 0.1 ug ml-1 Antibacterial activity against Escherichia coli strain 25922 ChEMBL. 15341485
MIC (functional) = 0.2 ug ml-1 Antibacterial activity against Staphylococcus aureus strain St au 29213 ChEMBL. 15341485
MIC (functional) = 0.2 ug ml-1 Antibacterial activity against Staphylococcus aureus strain St au 33591 MRSA ChEMBL. 15341485
MIC (functional) = 1.56 ug ml-1 Antibacterial activity against Enterococcus faecalis strain 29212 ChEMBL. 15341485
MIC (functional) = 6.25 ug ml-1 Antibacterial activity against Pseudomonas aeruginosa strain 27853 ChEMBL. 15341485

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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