Detailed information for compound 1352844

Basic information

Technical information
  • TDR Targets ID: 1352844
  • Name: 3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1, 5-a]pyrimidin-6-yl]-N-(2-phenylethyl)propanam ide
  • MW: 416.491 | Formula: C25H25FN4O
  • H donors: 1 H acceptors: 3 LogP: 4.35 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CCc1c(C)nc2n(c1C)nc(c2)c1cccc(c1)F)NCCc1ccccc1
  • InChi: 1S/C25H25FN4O/c1-17-22(11-12-25(31)27-14-13-19-7-4-3-5-8-19)18(2)30-24(28-17)16-23(29-30)20-9-6-10-21(26)15-20/h3-10,15-16H,11-14H2,1-2H3,(H,27,31)
  • InChiKey: IBSAXNMXIIBVKD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[2-(3-fluorophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenylethyl)propanamide
  • 3-[2-(3-fluorophenyl)-5,7-dimethyl-6-pyrazolo[1,5-a]pyrimidinyl]-N-(2-phenylethyl)propanamide
  • 3-[2-(3-fluorophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenylethyl)propionamide
  • C561-1004
  • NCGC00110081-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens galactosylceramidase No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Thyroid hormone receptor alpha, putative 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
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
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
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 thyroid hormone receptor 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 mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni neuroligin 3 (S09 family) 0.0104 0.1059 0.1059
Echinococcus granulosus BC026374 protein S09 family 0.0104 0.1059 0.1059
Echinococcus granulosus para nitrobenzyl esterase 0.0104 0.1059 0.1059
Loa Loa (eye worm) carboxylesterase 0.0616 1 1
Brugia malayi Carboxylesterase family protein 0.0104 0.1059 0.1059
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.1896 0.1896
Echinococcus granulosus neuroligin 0.0104 0.1059 0.1059
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0104 0.1059 0.5
Brugia malayi Carboxylesterase family protein 0.0104 0.1059 0.1059
Echinococcus granulosus carboxylesterase 5A 0.0616 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0104 0.1059 0.1059
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0616 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0616 1 1
Echinococcus multilocularis acetylcholinesterase 0.0616 1 1
Onchocerca volvulus 0.0104 0.1059 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0104 0.1059 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0104 0.1059 0.5
Echinococcus multilocularis acetylcholinesterase 0.0616 1 1
Onchocerca volvulus 0.0104 0.1059 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.2109 0.2109
Echinococcus granulosus acetylcholinesterase 0.0616 1 1
Brugia malayi Carboxylesterase family protein 0.0104 0.1059 0.1059
Echinococcus multilocularis para nitrobenzyl esterase 0.0104 0.1059 0.1059
Brugia malayi Carboxylesterase family protein 0.0104 0.1059 0.1059
Loa Loa (eye worm) acetylcholinesterase 1 0.0616 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0104 0.1059 0.5
Onchocerca volvulus 0.0104 0.1059 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0104 0.1059 0.1059
Onchocerca volvulus 0.0104 0.1059 0.5
Echinococcus multilocularis neuroligin 0.0104 0.1059 0.1059
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0104 0.1059 0.1059
Schistosoma mansoni hypothetical protein 0.0152 0.1896 0.1896
Loa Loa (eye worm) hypothetical protein 0.0616 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0104 0.1059 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.2109 0.2109
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.1896 0.1896
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Onchocerca volvulus 0.0104 0.1059 0.5
Brugia malayi hypothetical protein 0.0104 0.1059 0.1059
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0104 0.1059 0.1059
Echinococcus granulosus acetylcholinesterase 0.0616 1 1
Brugia malayi Carboxylesterase family protein 0.0616 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0104 0.1059 0.1059
Schistosoma mansoni gliotactin 0.0104 0.1059 0.1059
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0104 0.1059 0.1059
Loa Loa (eye worm) hypothetical protein 0.0616 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0104 0.1059 0.5
Schistosoma mansoni acetylcholinesterase 0.0104 0.1059 0.1059
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.2109 0.2109
Echinococcus multilocularis BC026374 protein (S09 family) 0.0104 0.1059 0.1059

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1778 uM PubChem BioAssay. A Novel Cell-Based Assay to Identify Small Molecules for B -Galactocerebrosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 11.2202 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) = 12.5893 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 (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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