Detailed information for compound 1407397

Basic information

Technical information
  • TDR Targets ID: 1407397
  • Name: 1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyra zol-4-yl]methyl]-1,4-diazepan-5-one
  • MW: 378.443 | Formula: C22H23FN4O
  • H donors: 1 H acceptors: 2 LogP: 2.88 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NCCN(CC1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
  • InChi: 1S/C22H23FN4O/c1-16-2-8-20(9-3-16)27-15-18(14-26-12-10-21(28)24-11-13-26)22(25-27)17-4-6-19(23)7-5-17/h2-9,15H,10-14H2,1H3,(H,24,28)
  • InChiKey: QQTDXJKNXQQVQM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)-4-pyrazolyl]methyl]-1,4-diazepan-5-one
  • MLS000731721
  • SMR000316575
  • 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0041 0.3549 0.3549
Echinococcus granulosus GPCR family 2 0.0019 0.0883 0.2489
Echinococcus multilocularis GPCR, family 2 0.0019 0.0883 0.2489
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.3589 0.6062
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0883 0.1492
Schistosoma mansoni hypothetical protein 0.0019 0.0883 0.2204
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0883 0.1492
Schistosoma mansoni hypothetical protein 0.0019 0.0883 0.2204
Schistosoma mansoni hypothetical protein 0.0041 0.3589 0.8953
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0883 0.2489
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.4009 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0883 0.0883
Schistosoma mansoni hypothetical protein 0.0019 0.0883 0.2204
Loa Loa (eye worm) hypothetical protein 0.006 0.592 0.592
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0883 0.2489
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.4009 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.3589 0.3589
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.592 0.592
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0038 0.3221 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0041 0.3549 0.5996
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0038 0.3221 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.289 0.289
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0041 0.3549 1
Schistosoma mansoni hypothetical protein 0.0019 0.0883 0.2204
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0883 0.2489
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0883 0.2489
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.592 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0041 0.3549 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.592 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0883 0.0883

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.526 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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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