Detailed information for compound 1454982

Basic information

Technical information
  • TDR Targets ID: 1454982
  • Name: 5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1- phenyl-4,5-dihydropyrazole
  • MW: 376.423 | Formula: C23H21FN2O2
  • H donors: 0 H acceptors: 0 LogP: 5.07 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)C1CC(=NN1c1ccccc1)c1ccc(cc1)F
  • InChi: 1S/C23H21FN2O2/c1-27-22-13-10-17(14-23(22)28-2)21-15-20(16-8-11-18(24)12-9-16)25-26(21)19-6-4-3-5-7-19/h3-14,21H,15H2,1-2H3
  • InChiKey: GEMARUXNGYWZLQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • MLS000974575
  • SMR000496875
  • CBMicro_042952
  • BIM-0043112.P001
  • 5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-phenyl-4,5-dihydro-1H-pyrazole

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 %
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
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0339 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0339 0.0214
Plasmodium vivax arginase, putative 0.1695 1 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0339 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0339 0.0214
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0339 1
Trypanosoma cruzi agmatinase, putative 0.0617 0.3564 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0339 0.0214
Trichomonas vaginalis conserved hypothetical protein 0.1695 1 0.5
Trypanosoma cruzi agmatinase, putative 0.0617 0.3564 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0339 0.0214
Leishmania major agmatinase-like protein 0.0617 0.3564 0.3522
Entamoeba histolytica Arginase, putative 0.1695 1 0.5
Trichomonas vaginalis Arginase, putative 0.1695 1 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0242 0.6462
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0242 0.7133
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0064 0.5
Trypanosoma cruzi arginase, putative 0.0617 0.3564 1
Echinococcus multilocularis geminin 0.0205 0.1104 0.0792
Plasmodium falciparum arginase 0.1695 1 1
Brugia malayi hypothetical protein 0.003 0.0064 0.1898
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0242 0.7133
Schistosoma mansoni hypothetical protein 0.0205 0.1104 0.0988
Echinococcus granulosus arginase 2 mitochondrial 0.1695 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0242 0.6462
Trichomonas vaginalis conserved hypothetical protein 0.1695 1 0.5
Echinococcus granulosus geminin 0.0205 0.1104 0.0792
Schistosoma mansoni arginase 0.1695 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.0339 1
Trypanosoma cruzi arginase, putative 0.0617 0.3564 1
Brugia malayi TAR-binding protein 0.0076 0.0339 1
Echinococcus multilocularis 0.1695 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0339 0.0214
Schistosoma mansoni hypothetical protein 0.0205 0.1104 0.0988
Brugia malayi RNA binding protein 0.0076 0.0339 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0128 0.2326
Trypanosoma brucei agmatinase, putative 0.0617 0.3564 1
Echinococcus multilocularis arginase 2, mitochondrial 0.1695 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0128 0.3782
Leishmania major arginase 0.1695 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5012 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) = 0.7943 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1475 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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) 16.3601 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) 17.7828 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (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) 31.6228 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
Potency (functional) 44.6684 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 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) 67.4555 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] 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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