Detailed information for compound 1411346

Basic information

Technical information
  • TDR Targets ID: 1411346
  • Name: 1-(phenylmethyl)-3-pyridin-3-ylpyrazole-4-car baldehyde
  • MW: 263.294 | Formula: C16H13N3O
  • H donors: 0 H acceptors: 3 LogP: 1.88 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Cc1cn(nc1c1cccnc1)Cc1ccccc1
  • InChi: 1S/C16H13N3O/c20-12-15-11-19(10-13-5-2-1-3-6-13)18-16(15)14-7-4-8-17-9-14/h1-9,11-12H,10H2
  • InChiKey: WLALNLLKMJDSEF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(phenylmethyl)-3-(3-pyridyl)pyrazole-4-carbaldehyde
  • 1-(phenylmethyl)-3-(3-pyridyl)-4-pyrazolecarboxaldehyde
  • 1-(benzyl)-3-(3-pyridyl)pyrazole-4-carbaldehyde
  • 1-(phenylmethyl)-3-pyridin-3-yl-pyrazole-4-carbaldehyde
  • ZINC03379258
  • MLS000772304
  • SMR000344540

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Infectious bronchitis virus 3C-like protease Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium knowlesi dipeptidyl aminopeptidase 1, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium falciparum dipeptidyl aminopeptidase 1 Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium falciparum dipeptidyl aminopeptidase 2 Get druggable targets OG5_130494 All targets in OG5_130494
Schistosoma japonicum ko:K01275 cathepsin C [EC3.4.14.1], putative Get druggable targets OG5_130494 All targets in OG5_130494
Schistosoma japonicum Cathepsin C precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Babesia bovis cathepsin C precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium yoelii cathepsin c precursor Get druggable targets OG5_130494 All targets in OG5_130494
Cryptosporidium parvum preprocathepsin c precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Giardia lamblia Dipeptidyl-peptidase I precursor Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium yoelii Homo sapiens P3ECSL-related Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium knowlesi dipeptidyl aminopeptidase 2, putative Get druggable targets OG5_130494 All targets in OG5_130494
Neospora caninum hypothetical protein Get druggable targets OG5_130494 All targets in OG5_130494
Babesia bovis preprocathepsin c precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Toxoplasma gondii cathepsin CPC1 Get druggable targets OG5_130494 All targets in OG5_130494
Toxoplasma gondii preprocathepsin c precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium berghei dipeptidyl aminopeptidase 1, putative Get druggable targets OG5_130494 All targets in OG5_130494
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium berghei dipeptidyl aminopeptidase 2 Get druggable targets OG5_130494 All targets in OG5_130494
Theileria parva cathepsin C, putative Get druggable targets OG5_130494 All targets in OG5_130494
Cryptosporidium hominis preprocathepsin c precursor Get druggable targets OG5_130494 All targets in OG5_130494
Theileria parva cathepsin C, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium vivax dipeptidyl aminopeptidase 1, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium vivax dipeptidyl aminopeptidase 2, putative Get druggable targets OG5_130494 All targets in OG5_130494
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.0143 0.8028 0.5
Schistosoma mansoni hypothetical protein 0.0033 0.1127 0.1127
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0222 0.0222
Entamoeba histolytica hypothetical protein 0.0043 0.1766 0.5
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0143 0.8028 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1766 0.1766
Loa Loa (eye worm) hypothetical protein 0.0033 0.1127 0.1127
Loa Loa (eye worm) hypothetical protein 0.0049 0.2099 0.2099
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.2099 0.2099
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0143 0.8028 0.8028
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.2099 0.2099
Loa Loa (eye worm) CYP4Cod1 0.0019 0.0222 0.0222
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.2099 0.2099
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1766 0.1766
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0222 0.5
Brugia malayi hypothetical protein 0.0043 0.1766 0.1766
Toxoplasma gondii preprocathepsin c precursor, putative 0.0143 0.8028 0.5
Brugia malayi Cytochrome P450 family protein 0.0019 0.0222 0.0222
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0222 0.0222
Entamoeba histolytica hypothetical protein 0.0043 0.1766 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0174 1 1
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0174 1 1
Echinococcus multilocularis potassium voltage gated channel protein 0.0174 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0143 0.8028 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0019 0.0222 0.5
Echinococcus granulosus potassium voltage gated channel protein 0.0174 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.1127 0.1127
Toxoplasma gondii cathepsin CPC1 0.0143 0.8028 0.5
Trypanosoma brucei cytochrome P450, putative 0.0019 0.0222 0.5
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.0143 0.8028 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.0143 0.8028 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.0143 0.8028 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.1766 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0174 1 1
Brugia malayi Cytochrome P450 family protein 0.0029 0.0858 0.0858
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0858 0.0858
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0222 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.1766 0.1766
Brugia malayi Cytochrome P450 family protein 0.0019 0.0222 0.0222
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1766 0.1766
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0167 0.9521 0.9521
Entamoeba histolytica hypothetical protein 0.0043 0.1766 0.5
Leishmania major cytochrome p450-like protein 0.0019 0.0222 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.214 um PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)] ChEMBL. No reference
Potency (functional) 2.9093 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) 18.526 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.