Detailed information for compound 1368381

Basic information

Technical information
  • TDR Targets ID: 1368381
  • Name: 1-(4-fluorophenyl)pyrido[3,2-e]pyrimidin-4-on e
  • MW: 241.221 | Formula: C13H8FN3O
  • H donors: 0 H acceptors: 2 LogP: 2.35 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)n1cnc(=O)c2c1nccc2
  • InChi: 1S/C13H8FN3O/c14-9-3-5-10(6-4-9)17-8-16-13(18)11-2-1-7-15-12(11)17/h1-8H
  • InChiKey: PXHQFAMOKKTZPU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-fluorophenyl)-4-pyrido[3,2-e]pyrimidinone
  • 1-(4-fluorophenyl)pyrido[2,3-d]pyrimidin-4(1H)-one
  • MLS000539158
  • SMR000164040
  • Oprea1_405478
  • AJ-333/13050051
  • ZINC00481291

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0032 0.0035
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.021 0.0197
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0.0032 0.0019
Trichomonas vaginalis conserved hypothetical protein 0.0101 0.0419 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0838 0.5477 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.0032 0.5
Brugia malayi hypothetical protein 0.0043 0.0024 0.0011
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0838 0.5477 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0032 0.0035
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0032 0.0035
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0024 0.0011
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.021 0.0197
Schistosoma mansoni hypothetical protein 0.0197 0.1077 0.1065
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0212 0.1182 0.1182
Chlamydia trachomatis dihydrofolate reductase 0.1498 1 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0838 0.5477 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0267 0.156 0.156
Schistosoma mansoni hypothetical protein 0.0197 0.1077 0.1065
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.021 0.0197
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1498 1 1
Mycobacterium tuberculosis Probable hydrolase 0.0042 0.0013 0.0013
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.0032 0.0466
Mycobacterium tuberculosis Probable lipase LipE 0.0042 0.0013 0.0013
Schistosoma mansoni inositol monophosphatase 0.0045 0.0032 0.0019
Brugia malayi hypothetical protein 0.0101 0.0419 0.0406
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0024 0.0011
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.021 0.0197
Mycobacterium tuberculosis Probable esterase LipL 0.0042 0.0013 0.0013
Schistosoma mansoni hypothetical protein 0.0043 0.0024 0.0011
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0032 0.0035
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1498 1 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.0032 0.0466
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0212 0.1182 0.117
Loa Loa (eye worm) dihydrofolate reductase 0.1498 1 1
Echinococcus granulosus geminin 0.0197 0.1077 0.1065
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0024 0.0011
Brugia malayi thymidylate synthase 0.0212 0.1182 0.117
Mycobacterium leprae Probable lipase LipE 0.0042 0.0013 0.0013
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.021 0.0197
Mycobacterium tuberculosis Conserved protein 0.0042 0.0013 0.0013
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0042 0.0013 0.0013
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.0032 0.0019
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1498 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0838 0.5477 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0.0032 0.0466
Echinococcus granulosus thymidylate synthase 0.0212 0.1182 0.117
Mycobacterium tuberculosis Hypothetical protein 0.0101 0.0419 0.0419
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.021 0.0197
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.0032 0.0019
Mycobacterium tuberculosis Conserved protein 0.0042 0.0013 0.0013
Mycobacterium leprae conserved hypothetical protein 0.0042 0.0013 0.0013
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.006 0.0047
Onchocerca volvulus 0.0212 0.1182 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0838 0.5477 1
Mycobacterium tuberculosis Conserved protein 0.0042 0.0013 0.0013
Mycobacterium tuberculosis Probable lipase LipD 0.0042 0.0013 0.0013
Schistosoma mansoni inositol monophosphatase 0.0045 0.0032 0.0019
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.021 0.0361
Schistosoma mansoni dihydrofolate reductase 0.1498 1 1
Brugia malayi Dihydrofolate reductase 0.1498 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.006 0.0047
Echinococcus granulosus dihydrofolate reductase 0.1498 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.021 0.021
Mycobacterium ulcerans thymidylate synthase 0.0212 0.1182 0.117
Echinococcus multilocularis thymidylate synthase 0.0212 0.1182 0.117
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.021 0.0361
Echinococcus multilocularis geminin 0.0197 0.1077 0.1065
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.006 0.0047
Brugia malayi Inositol-1 0.0045 0.0032 0.0019
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0838 0.5477 0.5
Loa Loa (eye worm) thymidylate synthase 0.0212 0.1182 0.117
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.0032 0.0035
Loa Loa (eye worm) hypothetical protein 0.0049 0.006 0.0047
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0042 0.0013 0.0013
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.0032 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0212 0.1182 0.1182
Echinococcus multilocularis dihydrofolate reductase 0.1498 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0101 0.0419 0.0742
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0042 0.0013 0.0013
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.021 0.0197
Loa Loa (eye worm) inositol-1 0.0045 0.0032 0.0019

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5012 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) 6.5131 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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

No literature references available for this target.

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