Detailed information for compound 1478540

Basic information

Technical information
  • TDR Targets ID: 1478540
  • Name: 5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid
  • MW: 204.182 | Formula: C10H8N2O3
  • H donors: 1 H acceptors: 3 LogP: 0.9 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C1=NN(C(=O)C1)c1ccccc1
  • InChi: 1S/C10H8N2O3/c13-9-6-8(10(14)15)11-12(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)
  • InChiKey: IMZSHPUSPMOODC-UHFFFAOYSA-N  

Network

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Synonyms

  • 5-keto-1-phenyl-4H-pyrazole-3-carboxylic acid
  • SBB010085
  • MLS000713523
  • SMR000273004
  • 551260_ALDRICH
  • 5-Oxo-1-phenyl-2-pyrazoline-3-carboxylic acid
  • EINECS 204-304-6
  • 5-Oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid
  • 5-Oxo-1-phenyl-2-pyrazolin-3-carboxylic acid
  • BAS 00613359
  • Oprea1_101347
  • Oprea1_742320

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.0873 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0 0.5
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0873 1 0.5
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.0873 1 0.5
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0873 1 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0 0.5
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0873 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0 0.5
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0873 1 0.5
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0873 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0 0.5
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0873 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of SHP2 catalytic domain assessed as inhibition of pNPP to p-nitrophenol conversion at 1000 uM after 5 mins by spectrophotometry ChEMBL. 21669525
Potency (functional) = 15.8114 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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

1 literature reference was collected for this gene.

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