Detailed information for compound 1444415

Basic information

Technical information
  • TDR Targets ID: 1444415
  • Name: ethyl 3-(trifluoromethyl)-2H-pyrazole-4-carbo xylate
  • MW: 208.138 | Formula: C7H7F3N2O2
  • H donors: 1 H acceptors: 2 LogP: 1.35 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c[nH]nc1C(F)(F)F
  • InChi: 1S/C7H7F3N2O2/c1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3H,2H2,1H3,(H,11,12)
  • InChiKey: VYXIHSAEOXPAEY-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(trifluoromethyl)-2H-pyrazole-4-carboxylic acid ethyl ester
  • 155377-19-8
  • ZINC00081644
  • Maybridge1_003979
  • Ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
  • Ethyl 3-(trifluoromethyl)pyrazole-4-carboxylate
  • FA-0246
  • ST5406909
  • SR-01000642487-1
  • MLS000851468
  • SMR000457911
  • 681873_ALDRICH
  • Ethyl 3- (trifluoromethyl)-1H-pyrazole-4-carboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196

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
Schistosoma mansoni immunophilin 0.1423 1 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0195 0.1115 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.142 0.9978 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.1423 1 1
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0195 0.1115 0.0769
Echinococcus granulosus FK506 binding protein 2 0.0195 0.1115 0.0767
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0195 0.1115 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.1419 0.9971 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.1419 0.9971 0.9971
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.1419 0.9971 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0195 0.1115 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0195 0.1115 0.1119
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0195 0.1115 0.1118
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1419 0.9971 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0195 0.1115 0.1119
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.1419 0.9971 1
Loa Loa (eye worm) hypothetical protein 0.1224 0.8565 0.859
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1419 0.9971 1
Leishmania major peptidylprolyl isomerase-like protein 0.1419 0.9971 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0195 0.1115 0.0769
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.1419 0.9971 0.997
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0138 0.0138
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0195 0.1115 0.5
Brugia malayi fructose-bisphosphate aldolase 2 0.0093 0.0377 0.0378
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.1419 0.9971 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1419 0.9971 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0195 0.1115 0.0769
Leishmania major fk506-binding protein 1-like protein 0.1419 0.9971 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0195 0.1115 0.1118
Schistosoma mansoni immunophilin 0.1423 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0195 0.1115 0.0769
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1419 0.9971 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0195 0.1115 0.1118
Echinococcus multilocularis fk506 binding protein 0.1419 0.9971 0.997
Trichomonas vaginalis fk506-binding protein, putative 0.1419 0.9971 1
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0195 0.1115 0.0767
Loa Loa (eye worm) hypothetical protein 0.006 0.0138 0.0138
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0093 0.0377 0.0378
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0195 0.1115 0.5
Schistosoma mansoni hypothetical protein 0.0165 0.0899 0.0899
Echinococcus granulosus geminin 0.0165 0.0899 0.0542
Schistosoma mansoni immunophilin 0.1227 0.8587 0.8587
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.1419 0.9971 1
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0093 0.0377 0.0377
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0195 0.1115 0.0769
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0093 0.0377 0.0378
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.1419 0.9971 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1423 1 1
Echinococcus multilocularis geminin 0.0165 0.0899 0.0542
Schistosoma mansoni hypothetical protein 0.0165 0.0899 0.0899
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.1419 0.9971 0.9993
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1419 0.9971 1
Trypanosoma cruzi macrophage infectivity potentiator, precursor, putative 0.0195 0.1115 0.0769
Schistosoma mansoni hypothetical protein 0.0195 0.1115 0.1115
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0195 0.1115 0.0769
Loa Loa (eye worm) hypothetical protein 0.0195 0.1115 0.1119
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.1419 0.9971 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.1227 0.8587 0.8531
Onchocerca volvulus 0.0196 0.1122 1
Schistosoma mansoni fk506 binding protein 0.0195 0.1115 0.1115
Loa Loa (eye worm) FKBP5 protein 0.1419 0.9971 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0195 0.1115 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0195 0.1115 1
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0195 0.1115 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0195 0.1115 0.0769
Trichomonas vaginalis immunophilin, putative 0.1419 0.9971 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.1419 0.9971 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0138 0.0138
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0195 0.1115 0.0769
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0195 0.1115 0.1119
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase, putative 0.0195 0.1115 0.0769
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0195 0.1115 0.0769
Plasmodium vivax peptidyl-prolyl cis-trans isomerase, putative 0.0195 0.1115 0.0769
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0138 0.0138
Echinococcus multilocularis 0.0195 0.1115 0.0767
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.1423 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1419 0.9971 1
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0093 0.0377 0.0377
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0195 0.1115 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1227 0.8587 0.8531
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1419 0.9971 1
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0195 0.1115 0.0769
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0199 0.1144 0.0797
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0195 0.1115 0.0769
Brugia malayi fructose-bisphosphate aldolase 1 0.0093 0.0377 0.0378

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 260 uM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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

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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