Detailed information for compound 1450079

Basic information

Technical information
  • TDR Targets ID: 1450079
  • Name: 3-[3-phenyl-1-(phenylmethyl)pyrazol-4-yl]prop -2-enoic acid
  • MW: 304.343 | Formula: C19H16N2O2
  • H donors: 1 H acceptors: 3 LogP: 3.44 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)/C=C/c1cn(nc1c1ccccc1)Cc1ccccc1
  • InChi: 1S/C19H16N2O2/c22-18(23)12-11-17-14-21(13-15-7-3-1-4-8-15)20-19(17)16-9-5-2-6-10-16/h1-12,14H,13H2,(H,22,23)/b12-11+
  • InChiKey: LTHZEHAKKYOLNA-VAWYXSNFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (E)-3-[3-phenyl-1-(phenylmethyl)pyrazol-4-yl]prop-2-enoic acid
  • 3-[3-phenyl-1-(phenylmethyl)-4-pyrazolyl]prop-2-enoic acid
  • (E)-3-[3-phenyl-1-(phenylmethyl)-4-pyrazolyl]prop-2-enoic acid
  • (E)-3-[1-(benzyl)-3-phenyl-pyrazol-4-yl]acrylic acid
  • 3-[1-(benzyl)-3-phenyl-pyrazol-4-yl]acrylic acid
  • MLS000567315
  • SMR000154054

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis General substrate transporter 0.009 0.1325 0.2001
Loa Loa (eye worm) hypothetical protein 0.007 0.096 0.096
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0105 0.1592 0.2405
Trypanosoma cruzi kinesin, putative 0.0021 0.0067 0.0195
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0481 0.0207
Plasmodium vivax hexose transporter 0.0105 0.1592 1
Trypanosoma brucei THT1 - hexose transporter, putative 0.0033 0.0279 0.0757
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0591 0.0591
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0673 0.0673
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0568 1 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.3257 0.4921
Brugia malayi Cache domain containing protein 0.0077 0.1084 0.1084
Echinococcus multilocularis calpain 7 (C02 family) 0.0021 0.0067 0.0101
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0568 1 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0568 1 1
Trypanosoma brucei glucose transporter 1E 0.0033 0.0279 0.0757
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0568 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0591 0.0591
Echinococcus granulosus voltage dependent calcium channel subunit 0.0382 0.662 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.3257 0.3257
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.007 0.096 0.2824
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0105 0.1592 0.2405
Trypanosoma brucei glucose transporter, putative 0.0033 0.0279 0.0757
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.0481 0.0726
Schistosoma mansoni hypothetical protein 0.009 0.1317 0.3873
Trypanosoma cruzi hypothetical protein, conserved 0.0175 0.2867 1
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0361 0.0361
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0477 0.1402
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0481 0.1643
Brugia malayi calpain 5 0.0021 0.0067 0.0067
Onchocerca volvulus 0.0114 0.1753 0.1243
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0568 1 1
Echinococcus multilocularis geminin 0.0205 0.34 0.5137
Echinococcus granulosus calpain A 0.0021 0.0067 0.0101
Schistosoma mansoni calpain-7 (C02 family) 0.0021 0.0067 0.0197
Schistosoma mansoni alpha glucosidase 0.0044 0.0481 0.1413
Trichomonas vaginalis conserved hypothetical protein 0.0105 0.1592 0.1351
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0021 0.0067 0.0195
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0084 0.1213 0.3567
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0568 1 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0074 0.1025 0.3015
Leishmania major glucose transporter, lmgt3 0.0033 0.0279 0.0757
Schistosoma mansoni hypothetical protein 0.0037 0.0361 0.1063
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0481 0.1643
Schistosoma mansoni Mername-AA248 (C02 family) 0.0021 0.0067 0.0197
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0105 0.1592 0.2405
Trypanosoma cruzi hexose transporter 0.0033 0.0279 0.0937
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0481 0.0207
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0393 0.6821 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.0481 0.0481
Trypanosoma cruzi hexose transporter, putative 0.0033 0.0279 0.0937
Echinococcus granulosus voltage dependent calcium channel subunit 0.0174 0.2841 0.4292
Schistosoma mansoni hypothetical protein 0.0205 0.34 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0582 0.0582
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0481 0.0207
Entamoeba histolytica hypothetical protein 0.0043 0.0477 0.0412
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0568 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.34 1
Schistosoma mansoni calpain (C02 family) 0.0021 0.0067 0.0197
Echinococcus granulosus geminin 0.0205 0.34 0.5137
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0105 0.1592 0.2405
Leishmania major glucose transporter, lmgt2 0.0033 0.0279 0.0757
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0481 0.0416
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0021 0.0067 0.0195
Brugia malayi N-terminal motif family protein 0.0196 0.3252 0.3252
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0074 0.1025 0.1549
Schistosoma mansoni hypothetical protein 0.0105 0.1592 0.4683
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0591 0.174
Trypanosoma cruzi kinesin, putative 0.0021 0.0067 0.0195
Echinococcus multilocularis calpain A 0.0074 0.1025 0.1549
Trypanosoma brucei glucose transporter, putative 0.0033 0.0279 0.0757
Schistosoma mansoni calpain C (C02 family) 0.0021 0.0067 0.0197
Brugia malayi calpain 7 0.0021 0.0067 0.0067
Loa Loa (eye worm) calpain family protein 1 0.0049 0.0582 0.0582
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0174 0.2841 0.4292
Trypanosoma brucei glucose transporter, putative 0.0033 0.0279 0.0757
Loa Loa (eye worm) hypothetical protein 0.0054 0.0673 0.0673
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0673 0.0673
Trypanosoma brucei THT1 - hexose transporter, putative 0.0033 0.0279 0.0757
Trypanosoma brucei glucosidase, putative 0.0044 0.0481 0.1477
Loa Loa (eye worm) hypothetical protein 0.0049 0.0582 0.0582
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0591 0.174
Trypanosoma brucei glucose transporter, putative 0.0033 0.0279 0.0757
Trypanosoma brucei glucose transporter, putative 0.0033 0.0279 0.0757
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0481 0.0416
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.3257 0.4921
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0673 0.0673
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0591 0.0894
Schistosoma mansoni calpain-7 (C02 family) 0.0021 0.0067 0.0197
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0021 0.0067 0.0195
Brugia malayi Sugar transporter family protein 0.0105 0.1592 0.1592
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0175 0.2867 0.2662
Echinococcus granulosus calpain 5 0.0021 0.0067 0.0101
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0021 0.0067 0.0195
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0105 0.1592 0.2405
Echinococcus multilocularis calpain family protein 1, d 0.0049 0.0582 0.0879
Trypanosoma brucei glucose transporter 2A 0.0033 0.0279 0.0757
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0167 0.2712 0.7977
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0568 1 1
Loa Loa (eye worm) hypothetical protein 0.0196 0.3252 0.3252
Leishmania major glucose transporter/membrane transporter D2, putative 0.0033 0.0279 0.0757
Schistosoma mansoni glucose transport protein 0.0105 0.1592 0.4683
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.0481 0.0726
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0481 0.0207
Leishmania major alpha glucosidase II subunit, putative 0.0044 0.0481 0.1477
Trypanosoma brucei THT1 - hexose transporter, putative 0.0033 0.0279 0.0757
Loa Loa (eye worm) calpain 0.0021 0.0067 0.0067
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0481 0.0207
Schistosoma mansoni glucose transport protein 0.0105 0.1592 0.4683
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0021 0.0067 0.0195
Onchocerca volvulus 0.0568 1 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0021 0.0067 0.0195
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0021 0.0067 0.0195
Trypanosoma cruzi hexose transporter, putative 0.0033 0.0279 0.0937
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0481 0.0207
Echinococcus granulosus calpain 0.0021 0.0067 0.0101
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0105 0.1592 0.2405
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.3257 0.3257
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0591 0.174
Loa Loa (eye worm) calpain family protein 1 0.007 0.096 0.096
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0175 0.2867 1
Echinococcus granulosus General substrate transporter 0.009 0.1325 0.2001
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.0481 0.0207
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.0481 0.0481
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.3257 0.4921
Loa Loa (eye worm) hypothetical protein 0.007 0.096 0.096
Loa Loa (eye worm) hypothetical protein 0.0077 0.1084 0.1084
Schistosoma mansoni glucose transport protein 0.0105 0.1592 0.4683
Trypanosoma brucei glucose transporter, putative 0.0033 0.0279 0.0757
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0105 0.1592 0.2405
Entamoeba histolytica hypothetical protein 0.0043 0.0477 0.0412
Toxoplasma gondii facilitative glucose transporter GT1 0.0105 0.1592 1
Echinococcus granulosus calpain 7 C02 family 0.0021 0.0067 0.0101
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0021 0.0067 0.0195
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0477 0.072
Schistosoma mansoni serine-rich repeat protein 0.009 0.1317 0.3873
Trypanosoma brucei glucose transporter, putative 0.0033 0.0279 0.0757
Entamoeba histolytica hypothetical protein 0.0043 0.0477 0.0412
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0021 0.0067 0.0195
Echinococcus multilocularis calpain 0.0021 0.0067 0.0101
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0591 0.0894
Trypanosoma cruzi hypothetical protein, conserved 0.0175 0.2867 1
Schistosoma mansoni alpha-glucosidase 0.0169 0.276 0.8118
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0382 0.662 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0481 0.0207
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.0481 0.0207
Brugia malayi hypothetical protein 0.0043 0.0477 0.0477
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0568 1 0.5
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0196 0.3252 0.2835
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0074 0.1025 0.1549
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0477 0.072
Schistosoma mansoni alpha-glucosidase 0.0169 0.276 0.8118
Leishmania major hypothetical protein, conserved 0.0175 0.2867 1
Schistosoma mansoni hypothetical protein 0.0043 0.0477 0.1402
Trypanosoma brucei glucose transporter, putative 0.0033 0.0279 0.0757
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0568 1 1
Trypanosoma cruzi hexose transporter, putative 0.0033 0.0279 0.0937
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0568 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0021 0.0067 0.0195
Echinococcus multilocularis calpain 5 0.0021 0.0067 0.0101
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0175 0.2867 0.2662
Brugia malayi calpain family protein 1 0.007 0.096 0.096
Plasmodium falciparum hexose transporter 0.0105 0.1592 0.5
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0105 0.1592 0.2405
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0074 0.1025 0.3015
Loa Loa (eye worm) sugar transporter 0.0105 0.1592 0.1592
Loa Loa (eye worm) hypothetical protein 0.0037 0.0361 0.0361
Brugia malayi calpain family protein 1 0.007 0.096 0.096
Leishmania major glucose transporter, lmgt1 0.0033 0.0279 0.0757
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0591 0.0894
Entamoeba histolytica hypothetical protein 0.0043 0.0477 0.0412
Echinococcus multilocularis hypothetical protein 0.0021 0.0067 0.0101
Loa Loa (eye worm) calpain 5 0.0021 0.0067 0.0067
Echinococcus granulosus calpain A 0.0074 0.1025 0.1549
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0591 0.0894

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 6.5131 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) 16.3601 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) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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