Detailed information for compound 1395218

Basic information

Technical information
  • TDR Targets ID: 1395218
  • Name: 5-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3-met hylphenyl)-[1,2,4]triazolo[1,5-c]quinazoline
  • MW: 438.499 | Formula: C26H23FN6
  • H donors: 0 H acceptors: 3 LogP: 5.61 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)c1nc2n(n1)c(nc1c2cccc1)N1CCN(CC1)c1ccccc1F
  • InChi: 1S/C26H23FN6/c1-18-7-6-8-19(17-18)24-29-25-20-9-2-4-11-22(20)28-26(33(25)30-24)32-15-13-31(14-16-32)23-12-5-3-10-21(23)27/h2-12,17H,13-16H2,1H3
  • InChiKey: MKKPPRSBAWYQTJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[4-(2-fluorophenyl)-1-piperazinyl]-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-c]quinazoline
  • C736-0714
  • NCGC00112592-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0871 0.1097
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.023 0.7938 0.9091
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8732 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.023 0.7938 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0871 0.0997
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.023 0.7938 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1141 0.1437
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.023 0.7938 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0871 0.1097
Schistosoma mansoni thyroid hormone receptor 0.0164 0.5552 0.6993
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0871 0.1097
Onchocerca volvulus 0.0036 0.0871 0.0871
Entamoeba histolytica hypothetical protein 0.0043 0.1141 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.5106 0.6432
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.023 0.7938 0.5
Schistosoma mansoni hypothetical protein 0.0152 0.5106 0.6432
Entamoeba histolytica hypothetical protein 0.0043 0.1141 0.5
Brugia malayi Pre-SET motif family protein 0.0036 0.0871 0.0997
Echinococcus granulosus mitogen activated protein kinase 3 0.023 0.7938 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.023 0.7938 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0871 0.1097
Brugia malayi hypothetical protein 0.0043 0.1141 0.1306
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0871 0.1097
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.023 0.7938 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.1141 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.023 0.7938 0.5
Trypanosoma brucei protein kinase, putative 0.023 0.7938 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.1141 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0822 0.1036
Giardia lamblia Kinase, CMGC MAPK 0.023 0.7938 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1141 0.1437
Echinococcus multilocularis mitogen activated protein kinase 3 0.023 0.7938 1
Echinococcus multilocularis mitogen activated protein kinase 0.023 0.7938 1
Schistosoma mansoni serine/threonine protein kinase 0.023 0.7938 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0871 0.5
Brugia malayi MAP kinase sur-1 0.023 0.7938 0.9091
Brugia malayi Pre-SET motif family protein 0.0251 0.8732 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0871 0.1097
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1141 0.1437
Schistosoma mansoni hypothetical protein 0.0043 0.1141 0.1437
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.023 0.7938 1
Schistosoma mansoni thyroid hormone receptor 0.0164 0.5552 0.6993
Echinococcus granulosus mitogen activated protein kinase 0.023 0.7938 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.5106 0.6432
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0871 0.1097
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.5552 0.6993

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 14.581 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) = 19.9526 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 70.7946 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
Potency (functional) 79.4328 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

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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