Detailed information for compound 1429427

Basic information

Technical information
  • TDR Targets ID: 1429427
  • Name: 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-quin oline-3-carbaldehyde
  • MW: 296.296 | Formula: C17H13FN2O2
  • H donors: 2 H acceptors: 3 LogP: 3.76 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Cc1c(O)nc2c(c1NCc1cccc(c1)F)cccc2
  • InChi: 1S/C17H13FN2O2/c18-12-5-3-4-11(8-12)9-19-16-13-6-1-2-7-15(13)20-17(22)14(16)10-21/h1-8,10H,9H2,(H2,19,20,22)
  • InChiKey: NEENUQOFMIWPOF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[(3-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carboxaldehyde
  • 4-[(3-fluorobenzyl)amino]-2-keto-1H-quinoline-3-carbaldehyde
  • 4-(3-Fluoro-benzylamino)-2-oxo-1,2-dihydro-quinoline-3-carbaldehyde
  • MLS001208528
  • SMR000504530
  • ASN 15710558
  • ZINC06679383

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Onchocerca volvulus 0.0179 0.4598 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0179 0.4598 0.765
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0179 0.4598 1
Brugia malayi Steroid receptor seven-up type 2 0.0179 0.4598 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.4598 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0179 0.4598 0.765
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0179 0.4598 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0179 0.4598 0.765
Schistosoma mansoni steroid hormone receptor ad4bp 0.0179 0.4598 0.765
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0179 0.4598 0.765
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0179 0.4598 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0179 0.4598 0.765
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0179 0.4598 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.6011 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0179 0.4598 0.765
Loa Loa (eye worm) steroid hormone receptor 0.0179 0.4598 1
Onchocerca volvulus Bile acid receptor homolog 0.0179 0.4598 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0179 0.4598 1
Schistosoma mansoni thyroid hormone receptor 0.0179 0.4598 0.765
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0179 0.4598 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0179 0.4598 0.765
Brugia malayi nuclear receptor NHR-88 0.0179 0.4598 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.4598 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0179 0.4598 1
Schistosoma mansoni nuclear hormone receptor 0.0179 0.4598 0.765
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0179 0.4598 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0179 0.4598 0.765
Loa Loa (eye worm) hypothetical protein 0.0179 0.4598 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0179 0.4598 0.765
Brugia malayi Nuclear hormone receptor-like 1 0.0179 0.4598 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0179 0.4598 0.765
Brugia malayi photoreceptor-specific nuclear receptor 0.0179 0.4598 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0179 0.4598 0.765
Loa Loa (eye worm) hypothetical protein 0.0179 0.4598 1
Echinococcus multilocularis geminin 0.0205 0.6011 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0179 0.4598 0.765
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0179 0.4598 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0179 0.4598 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0179 0.4598 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0179 0.4598 0.765
Onchocerca volvulus Protein ultraspiracle homolog 0.0179 0.4598 0.5
Brugia malayi nuclear hormone receptor 0.0179 0.4598 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0179 0.4598 0.765
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0179 0.4598 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0179 0.4598 0.765
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0179 0.4598 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0179 0.4598 0.765
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0179 0.4598 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0179 0.4598 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0179 0.4598 1
Schistosoma mansoni RAR-like nuclear receptor 0.0179 0.4598 0.765
Echinococcus multilocularis FTZ F1 alpha 0.0179 0.4598 0.765
Echinococcus granulosus geminin 0.0205 0.6011 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0179 0.4598 1
Brugia malayi ecdysteroid receptor 0.0179 0.4598 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0179 0.4598 0.765
Schistosoma mansoni hypothetical protein 0.0205 0.6011 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0179 0.4598 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0179 0.4598 1
Echinococcus granulosus FTZ F1 alpha 0.0179 0.4598 0.765
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0179 0.4598 0.765
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0179 0.4598 0.765
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0179 0.4598 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.4598 1
Brugia malayi steroid hormone receptor 0.0179 0.4598 1
Schistosoma mansoni coup transcription factor 0.0179 0.4598 0.765
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0179 0.4598 0.765
Loa Loa (eye worm) hypothetical protein 0.0179 0.4598 1
Schistosoma mansoni thyroid hormone receptor 0.0179 0.4598 0.765
Schistosoma mansoni retinoic acid receptor RXR 0.0179 0.4598 0.765
Loa Loa (eye worm) hypothetical protein 0.0179 0.4598 1
Echinococcus granulosus ecdysone induced protein 78C 0.0179 0.4598 0.765
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0179 0.4598 0.765
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0179 0.4598 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.4598 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 3.2944 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 6.5131 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) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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