Detailed information for compound 1310981

Basic information

Technical information
  • TDR Targets ID: 1310981
  • Name: N-(4-fluorophenyl)-2-pyridin-4-ylquinazolin-4 -amine
  • MW: 316.332 | Formula: C19H13FN4
  • H donors: 1 H acceptors: 3 LogP: 4.11 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)Nc1nc(nc2c1cccc2)c1ccncc1
  • InChi: 1S/C19H13FN4/c20-14-5-7-15(8-6-14)22-19-16-3-1-2-4-17(16)23-18(24-19)13-9-11-21-12-10-13/h1-12H,(H,22,23,24)
  • InChiKey: WVEZZMMWJAYZCN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-fluorophenyl)-2-(4-pyridyl)quinazolin-4-amine
  • N-(4-fluorophenyl)-2-(4-pyridyl)-4-quinazolinamine
  • (4-fluorophenyl)-[2-(4-pyridyl)quinazolin-4-yl]amine
  • N-(4-fluorophenyl)-2-pyridin-4-yl-quinazolin-4-amine
  • (4-Fluoro-phenyl)-(2-pyridin-4-yl-quinazolin-4-yl)-amine
  • MLS000589398
  • SMR000212819
  • STOCK2S-42297
  • Enamine_003295
  • ZINC00509889

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
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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 0.0578 0.3391 0.3431
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0497 0.2796 1
Mycobacterium leprae PROBABLE HYDROLASE 0.0497 0.2796 0.5
Brugia malayi Hemopexin family protein 0.0578 0.3391 0.2947
Loa Loa (eye worm) hypothetical protein 0.0408 0.2146 0.0428
Loa Loa (eye worm) hypothetical protein 0.0408 0.2146 0.0428
Onchocerca volvulus Matrilysin homolog 0.0904 0.5775 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.6322 0.6322
Schistosoma mansoni hypothetical protein 0.0578 0.3391 1
Brugia malayi Matrixin family protein 0.0986 0.6371 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0408 0.2146 0.5701
Loa Loa (eye worm) hypothetical protein 0.0497 0.2796 0.1899
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.1483 1 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0408 0.2146 0.5701
Schistosoma mansoni hypothetical protein 0.0205 0.0662 0.0577
Echinococcus multilocularis adam 17 protease 0.0182 0.0495 0.0495
Loa Loa (eye worm) matrixin family protein 0.0986 0.6371 1
Schistosoma mansoni hypothetical protein 0.0205 0.0662 0.0577
Echinococcus granulosus geminin 0.0205 0.0662 0.0662
Onchocerca volvulus Matrix metalloproteinase homolog 0.0904 0.5775 1
Loa Loa (eye worm) matrix metalloproteinase 0.0408 0.2146 0.0428
Loa Loa (eye worm) matrixin family protein 0.0904 0.5775 0.865
Loa Loa (eye worm) hypothetical protein 0.0408 0.2146 0.0428
Echinococcus multilocularis geminin 0.0205 0.0662 0.0662
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0497 0.2796 0.1537
Mycobacterium ulcerans hydrolase 0.0497 0.2796 0.5
Echinococcus granulosus adam 17 protease 0.02 0.0627 0.0627

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.058 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) 0.4467 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No 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) 2.3109 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 2.6169 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) = 5.6234 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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) 63.0957 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

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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