Detailed information for compound 1019198

Basic information

Technical information
  • TDR Targets ID: 1019198
  • Name: methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl] oxymethyl]phenyl]-N-methoxycarbamate
  • MW: 387.817 | Formula: C19H18ClN3O4
  • H donors: 0 H acceptors: 2 LogP: 4.13 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
  • InChi: 1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
  • InChiKey: HZRSNVGNWUDEFX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxy-carbamate
  • N-[2-[[1-(4-chlorophenyl)-3-pyrazolyl]oxymethyl]phenyl]-N-methoxycarbamic acid methyl ester
  • N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxy-carbamic acid methyl ester
  • 175013-18-0
  • methyl [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamate
  • Pyraclostrobin [ISO:BSI]
  • Pyraclostrobine
  • Headline
  • Pyraclostrobin
  • Cabrio
  • NCGC00163895-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 1, group H, member 4 Starlite/ChEMBL No references
Homo sapiens peroxisome proliferator-activated receptor delta Starlite/ChEMBL No references
Homo sapiens androgen receptor Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens heat shock 27kDa protein 1 Starlite/ChEMBL No references
Homo sapiens retinoid X receptor, alpha Starlite/ChEMBL No references
Sus scrofa Cytochrome b Starlite/ChEMBL References
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens estrogen receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Plasmodium falciparum cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Onchocerca volvulus Get druggable targets OG5_128504 All targets in OG5_128504
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha Get druggable targets OG5_130073 All targets in OG5_130073
Schistosoma mansoni retinoic acid receptor RXR Get druggable targets OG5_130073 All targets in OG5_130073
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Mycobacterium tuberculosis Probable ubiquinol-cytochrome C reductase QcrB (cytochrome B subunit) Get druggable targets OG5_128504 All targets in OG5_128504
Schistosoma mansoni cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Plasmodium yoelii Cytochrome b, putative Get druggable targets OG5_128504 All targets in OG5_128504
Babesia bovis cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Plasmodium yoelii Cytochrome b, putative Get druggable targets OG5_128504 All targets in OG5_128504
Plasmodium vivax cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Toxoplasma gondii cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Toxoplasma gondii apocytochrome b, putative Get druggable targets OG5_128504 All targets in OG5_128504
Plasmodium berghei cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Theileria parva cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08524 nuclear receptor, subfamily 2, group B, member 1, putative Get druggable targets OG5_130073 All targets in OG5_130073
Mycobacterium ulcerans ubiquinol-cytochrome C reductase QcrB Get druggable targets OG5_128504 All targets in OG5_128504
Echinococcus granulosus retinoic acid receptor rxr beta a Get druggable targets OG5_130073 All targets in OG5_130073
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Plasmodium yoelii Cytochrome b, putative Get druggable targets OG5_128504 All targets in OG5_128504
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus cytochrome B Get druggable targets OG5_128504 All targets in OG5_128504
Mycobacterium leprae Probable Ubiquinol-cytochrome C reductase QcrB (cytochrome B subunit) Get druggable targets OG5_128504 All targets in OG5_128504
Brugia malayi small heat shock protein Get druggable targets OG5_141248 All targets in OG5_141248
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex Get druggable targets OG5_128504 All targets in OG5_128504
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141248 All targets in OG5_141248
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Plasmodium knowlesi cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Toxoplasma gondii apocytochrome b, putative Get druggable targets OG5_128504 All targets in OG5_128504
Schistosoma japonicum ko:K00412 ubiquinol-cytochrome c reductase cytochrome b subunit, putative Get druggable targets OG5_128504 All targets in OG5_128504
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
Echinococcus granulosus ecdysone induced protein 78C nuclear receptor subfamily 1, group H, member 4 476 aa 402 aa 28.1 %
Brugia malayi ecdysteroid receptor retinoid X receptor, alpha 435 aa 352 aa 23.9 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Brugia malayi Hsp20/alpha crystallin family protein heat shock 27kDa protein 1 205 aa 168 aa 25.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable ubiquinol-cytochrome C reductase QcrB (cytochrome B subunit) 0.0293 0.3331 1
Echinococcus granulosus cytochrome B 0.0083 0.015 0.0296
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0093 0.0302 0.1228
Plasmodium falciparum phd finger protein, putative 0.0091 0.0269 1
Brugia malayi Pre-SET motif family protein 0.0646 0.8653 0.9178
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0296 0.3376 0.6672
Brugia malayi Bromodomain containing protein 0.0091 0.0269 0.0285
Schistosoma mansoni hypothetical protein 0.0175 0.1545 0.6286
Brugia malayi small heat shock protein 0.0698 0.9428 1
Echinococcus multilocularis peregrin 0.0091 0.0269 0.0532
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0089 0.025 0.0494
Loa Loa (eye worm) hypothetical protein 0.0698 0.9428 1
Schistosoma mansoni cytochrome b 0.0083 0.015 0.0609
Giardia lamblia PHD finger protein 15 0.0091 0.0269 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.011 0.0556 0.2264
Loa Loa (eye worm) hypothetical protein 0.0093 0.0302 0.032
Schistosoma mansoni hypothetical protein 0.0091 0.0269 0.1095
Loa Loa (eye worm) hypothetical protein 0.0155 0.1245 0.132
Echinococcus multilocularis thyroid hormone receptor alpha 0.0225 0.2294 0.4533
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0091 0.0269 0.1095
Schistosoma mansoni jumonji/arid domain-containing protein 0.011 0.0556 0.2264
Echinococcus granulosus tumor protein p63 0.0408 0.506 1
Echinococcus granulosus jumonji domain containing protein 0.0126 0.0804 0.1589
Schistosoma mansoni jumonji domain containing protein 0.0236 0.2457 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0646 0.8653 0.9178
Echinococcus granulosus PHD finger protein rhinoceros 0.0091 0.0269 0.0532
Brugia malayi jmjC domain containing protein 0.0296 0.3376 0.3581
Echinococcus multilocularis jumonji domain containing protein 0.0126 0.0804 0.1589
Onchocerca volvulus 0.0293 0.3331 0.3331
Brugia malayi PHD-finger family protein 0.0091 0.0269 0.0285
Schistosoma mansoni hypothetical protein 0.0175 0.1545 0.6286
Loa Loa (eye worm) jmjC domain-containing protein 0.0187 0.1723 0.1828
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0093 0.0302 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0093 0.0302 0.1228
Plasmodium vivax hypothetical protein, conserved 0.0091 0.0269 0.7851
Plasmodium vivax SET domain protein, putative 0.0093 0.0302 1
Brugia malayi jmjC domain containing protein 0.011 0.0556 0.059
Echinococcus granulosus histone lysine methyltransferase setb 0.0093 0.0302 0.0596
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.1197 0.2366
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0296 0.3376 0.6672
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0093 0.0302 0.1228
Schistosoma mansoni retinoic acid receptor RXR 0.0192 0.1796 0.7311
Echinococcus granulosus lysine specific demethylase 5A 0.011 0.0556 0.1099
Echinococcus granulosus peregrin 0.0091 0.0269 0.0532
Mycobacterium leprae Probable Ubiquinol-cytochrome C reductase QcrB (cytochrome B subunit) 0.0293 0.3331 0.5
Toxoplasma gondii PHD-finger domain-containing protein 0.0091 0.0269 0.7851
Onchocerca volvulus Alhambra homolog 0.0091 0.0269 0.0269
Mycobacterium ulcerans ubiquinol-cytochrome C reductase QcrB 0.0293 0.3331 0.5
Echinococcus granulosus geminin 0.0175 0.1545 0.3052
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.1197 0.2366
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0093 0.0302 0.0596
Schistosoma mansoni thyroid hormone receptor 0.0225 0.2294 0.9337
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0153 0.1217 0.2405
Schistosoma mansoni hypothetical protein 0.0152 0.1197 0.4873
Echinococcus multilocularis geminin 0.0175 0.1545 0.3052
Trichomonas vaginalis set domain proteins, putative 0.0735 1 0.5
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0083 0.015 0.5
Toxoplasma gondii PHD-finger domain-containing protein 0.0091 0.0269 0.7851
Loa Loa (eye worm) PHD-finger family protein 0.0091 0.0269 0.0285
Echinococcus multilocularis PHD finger protein rhinoceros 0.0091 0.0269 0.0532
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0093 0.0302 0.0596
Onchocerca volvulus 0.0093 0.0302 0.0302
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0192 0.1796 0.355
Echinococcus multilocularis lysine specific demethylase 5A 0.011 0.0556 0.1099
Brugia malayi Pre-SET motif family protein 0.0093 0.0302 0.032
Echinococcus multilocularis tumor protein p63 0.0408 0.506 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0093 0.0302 0.1228
Loa Loa (eye worm) hypothetical protein 0.0091 0.0269 0.0285
Schistosoma mansoni thyroid hormone receptor 0.0225 0.2294 0.9337
Loa Loa (eye worm) jmjC domain-containing protein 0.011 0.0556 0.059

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6.46 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference
IC90 (functional) > 10 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference
Ki (binding) = 3.3 nM Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis ChEMBL. 19928849
Potency (functional) 0.1585 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of estrogen receptor alpha signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.4328 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.9689 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.977 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.23 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.7783 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of androgen receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5119 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of peroxisome proliferator-activated receptor delta signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of retinoid X receptor alpha signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of farnesoid X receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.8966 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS assay for small molecule activators of the p53 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.4483 uM PubChem BioAssay. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of thyroid hormone receptor beta signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of peroxisome proliferator-activated receptor delta signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of androgen receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of estrogen receptor alpha signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.3739 uM PubChem BioAssay: Tox21. qHTS assay for small molecule activators of the heat shock response signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of peroxisome proliferator-activated receptor gamma signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS assay for small molecule activators of the nuclear factor-kappa B (NF-kB) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 48.9662 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the NFkB signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi 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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