Detailed information for compound 1265190

Basic information

Technical information
  • TDR Targets ID: 1265190
  • Name: [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl) amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-yls ulfonylbenzoate
  • MW: 532.541 | Formula: C24H25FN4O7S
  • H donors: 1 H acceptors: 5 LogP: 1.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1c(=O)n(n(c1C)C)c1ccccc1)COC(=O)c1ccc(c(c1)S(=O)(=O)N1CCOCC1)F
  • InChi: 1S/C24H25FN4O7S/c1-16-22(23(31)29(27(16)2)18-6-4-3-5-7-18)26-21(30)15-36-24(32)17-8-9-19(25)20(14-17)37(33,34)28-10-12-35-13-11-28/h3-9,14H,10-13,15H2,1-2H3,(H,26,30)
  • InChiKey: WPKAZGAVLVHNCS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)amino]-2-oxo-ethyl] 4-fluoro-3-morpholinosulfonyl-benzoate
  • 4-fluoro-3-morpholinosulfonylbenzoic acid [2-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-2-oxoethyl] ester
  • 4-fluoro-3-morpholinosulfonyl-benzoic acid [2-keto-2-[(3-keto-1,5-dimethyl-2-phenyl-pyrazol-4-yl)amino]ethyl] ester
  • [2-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)amino]-2-oxo-ethyl] 4-fluoro-3-morpholin-4-ylsulfonyl-benzoate
  • MLS000774482
  • ZINC03215930
  • T0505-6643
  • Oprea1_268387
  • SMR000371770

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0313 0.6347 0.7516
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0313 0.6347 0.6016
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0241 0.4401 0.5212
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0241 0.4401 0.5212
Loa Loa (eye worm) hypothetical protein 0.011 0.0833 0.0986
Loa Loa (eye worm) hypothetical protein 0.0131 0.1403 0.1662
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0241 0.4401 0.6287
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0091 0.03 0.5
Brugia malayi orphan nuclear receptor NR2E1 0.011 0.0833 0.0986
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0241 0.4401 0.5212
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0241 0.4401 0.5212
Brugia malayi nuclear receptor NHR-88 0.011 0.0833 0.0986
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0241 0.4401 0.4258
Loa Loa (eye worm) DR-78 0.011 0.0833 0.0986
Schistosoma mansoni steroid hormone receptor ad4bp 0.0241 0.4401 0.4258
Echinococcus granulosus nuclear receptor 2DBD gamma 0.011 0.0833 0.119
Brugia malayi nuclear hormone receptor family member nhr-6 0.011 0.0833 0.0986
Loa Loa (eye worm) hypothetical protein 0.0091 0.03 0.0355
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0241 0.4401 0.6287
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0241 0.4401 0.4258
Schistosoma mansoni RAR-like nuclear receptor 0.0241 0.4401 0.4258
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0131 0.1403 0.2211
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0241 0.4401 0.6287
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0091 0.03 0.0429
Schistosoma mansoni nuclear receptor 0.011 0.0833 0.0553
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0241 0.4401 0.5212
Schistosoma mansoni nuclear hormone receptor 0.011 0.0833 0.0553
Brugia malayi Steroid receptor seven-up type 2 0.0241 0.4401 0.5212
Loa Loa (eye worm) hypothetical protein 0.0241 0.4401 0.5212
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.4011 0.573
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0241 0.4401 0.5212
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0313 0.6347 0.7516
Loa Loa (eye worm) hypothetical protein 0.011 0.0833 0.0986
Brugia malayi nuclear hormone receptor family member odr-7 0.011 0.0833 0.0986
Loa Loa (eye worm) hypothetical protein 0.0241 0.4401 0.5212
Schistosoma mansoni hypothetical protein 0.035 0.7362 0.7333
Echinococcus multilocularis Nuclear hormone receptor HR96 0.011 0.0833 0.1312
Schistosoma mansoni nuclear receptor 0.011 0.0833 0.0553
Loa Loa (eye worm) hypothetical protein 0.011 0.0833 0.0986
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0241 0.4401 0.4258
Brugia malayi Nuclear hormone receptor E75 0.011 0.0833 0.0986
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0241 0.4401 0.6287
Loa Loa (eye worm) hypothetical protein 0.0182 0.28 0.3316
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0241 0.4401 0.6934
Brugia malayi Protein kinase domain containing protein 0.0313 0.6347 0.7516
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0316 0.6432 0.7616
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.011 0.0833 0.0553
Loa Loa (eye worm) hypothetical protein 0.0206 0.3434 0.4066
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0241 0.4401 0.5212
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0091 0.03 0.0429
Loa Loa (eye worm) hypothetical protein 0.011 0.0833 0.0986
Brugia malayi tailless protein 0.011 0.0833 0.0986
Loa Loa (eye worm) hypothetical protein 0.0241 0.4401 0.5212
Onchocerca volvulus Bile acid receptor homolog 0.039 0.8445 0.8303
Echinococcus multilocularis nuclear receptor nhr 48 0.011 0.0833 0.1312
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0131 0.1403 0.1146
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0131 0.1403 0.1146
Schistosoma mansoni nuclear hormone receptor 0.011 0.0833 0.0553
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0445 0.9931 1
Echinococcus granulosus nuclear receptor nhr 48 0.011 0.0833 0.119
Echinococcus granulosus ecdysone induced protein 78C 0.0241 0.4401 0.6287
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0131 0.1403 0.1662
Brugia malayi ecdysone receptor 0.011 0.0833 0.0986
Loa Loa (eye worm) hypothetical protein 0.0131 0.1403 0.1662
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0091 0.03 0.0473
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1758 0.2081
Brugia malayi Nuclear hormone receptor-like 1 0.0131 0.1403 0.1662
Brugia malayi ecdysteroid receptor 0.039 0.8445 1
Brugia malayi nuclear hormone receptor 0.0241 0.4401 0.5212
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0206 0.3432 0.5407
Loa Loa (eye worm) hypothetical protein 0.011 0.0833 0.0986
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0241 0.4401 0.6287
Brugia malayi nuclear receptor RXR 0.011 0.0833 0.0986
Echinococcus multilocularis FTZ F1 alpha 0.0241 0.4401 0.6934
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0131 0.1403 0.2005
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0313 0.6347 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0241 0.4401 0.4258
Loa Loa (eye worm) hypothetical protein 0.0241 0.4401 0.5212
Loa Loa (eye worm) hypothetical protein 0.011 0.0833 0.0986
Loa Loa (eye worm) hypothetical protein 0.0241 0.4401 0.5212
Loa Loa (eye worm) hypothetical protein 0.0241 0.4401 0.5212
Loa Loa (eye worm) hypothetical protein 0.0241 0.4401 0.5212
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0241 0.4401 0.5212
Schistosoma mansoni serine/threonine protein kinase 0.0313 0.6347 0.6279
Brugia malayi conserved hypotetical protein 0.011 0.0833 0.0986
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0241 0.4401 0.6934
Brugia malayi hypothetical protein 0.0131 0.1403 0.1662
Schistosoma mansoni nuclear receptor nhr-48 0.011 0.0833 0.0553
Onchocerca volvulus Protein ultraspiracle homolog 0.0241 0.4401 0.3893
Brugia malayi Nuclear hormone receptor-like 1 0.0241 0.4401 0.5212
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.011 0.0833 0.119
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0241 0.4401 0.5212
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0241 0.4401 0.6934
Brugia malayi hypothetical protein 0.011 0.0833 0.0986
Echinococcus granulosus FTZ F1 alpha 0.0241 0.4401 0.6287
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0241 0.4401 0.6287
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0241 0.4401 0.5212
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0091 0.03 0.0473
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0241 0.4401 0.5212
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0241 0.4401 0.5212
Loa Loa (eye worm) hypothetical protein 0.039 0.8445 1
Brugia malayi hypothetical protein 0.011 0.0833 0.0986
Loa Loa (eye worm) hypothetical protein 0.011 0.0833 0.0986
Brugia malayi nuclear hormone receptor 0.0316 0.6432 0.7616
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0313 0.6347 0.9067
Loa Loa (eye worm) hypothetical protein 0.011 0.0833 0.0986
Loa Loa (eye worm) steroid hormone receptor 0.0241 0.4401 0.5212
Loa Loa (eye worm) hypothetical protein 0.011 0.0833 0.0986
Brugia malayi Nuclear hormone receptor E75 0.011 0.0833 0.0986
Schistosoma mansoni thyroid hormone receptor 0.0241 0.4401 0.4258
Loa Loa (eye worm) hypothetical protein 0.0131 0.1403 0.1662
Brugia malayi steroid hormone receptor 0.0241 0.4401 0.5212
Brugia malayi nuclear receptor RXR 0.0131 0.1403 0.1662
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0241 0.4401 0.5212
Schistosoma mansoni zinc finger protein 0.011 0.0833 0.0553
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0241 0.4401 0.6934
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.4011 0.6319
Brugia malayi nuclear receptor NHR-67 0.011 0.0833 0.0986
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0241 0.4401 0.5212
Loa Loa (eye worm) hypothetical protein 0.011 0.0833 0.0986
Schistosoma mansoni nuclear hormone receptor 0.0241 0.4401 0.4258
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0241 0.4401 0.5212
Brugia malayi Nuclear hormone receptor-like 1 0.0131 0.1403 0.1662
Schistosoma mansoni thyroid hormone receptor 0.0241 0.4401 0.4258
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.011 0.0833 0.0986
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1758 0.2081
Onchocerca volvulus 0.0241 0.4401 0.3893
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0241 0.4401 0.6934
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.011 0.0833 0.1312
Loa Loa (eye worm) hypothetical protein 0.0131 0.1403 0.1662
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0241 0.4401 0.6934
Loa Loa (eye worm) hypothetical protein 0.011 0.0833 0.0986
Brugia malayi MH2 domain containing protein 0.0144 0.1758 0.2081
Loa Loa (eye worm) hypothetical protein 0.011 0.0833 0.0986
Echinococcus multilocularis Nuclear hormone receptor HR96 0.011 0.0833 0.1312
Echinococcus granulosus thyroid hormone receptor alpha 0.011 0.0833 0.119
Onchocerca volvulus 0.0182 0.28 0.2146
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0091 0.03 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0337 0.7001 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.011 0.0833 0.0986
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0241 0.4401 0.4258
Brugia malayi hypothetical protein 0.0131 0.1403 0.1662
Brugia malayi photoreceptor-specific nuclear receptor 0.0241 0.4401 0.5212
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0241 0.4401 0.4258
Loa Loa (eye worm) hypothetical protein 0.011 0.0833 0.0986
Brugia malayi nuclear receptor NHR-88 0.0241 0.4401 0.5212
Schistosoma mansoni coup transcription factor 0.0241 0.4401 0.4258
Brugia malayi hypothetical protein 0.0182 0.28 0.3316
Echinococcus granulosus Nuclear hormone receptor HR96 0.011 0.0833 0.119
Echinococcus multilocularis thyroid hormone receptor alpha 0.0241 0.4401 0.6934
Schistosoma mansoni retinoic acid receptor RXR 0.0337 0.7001 0.6957
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0241 0.4401 0.5212
Loa Loa (eye worm) nuclear hormone receptor 0.011 0.0833 0.0986
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0241 0.4401 0.5212
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0313 0.6347 0.7516
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.011 0.0833 0.1312
Loa Loa (eye worm) hypothetical protein 0.0131 0.1403 0.1662
Echinococcus multilocularis ecdysone induced protein 78C 0.0241 0.4401 0.6934
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0241 0.4401 0.5212
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0241 0.4401 0.5212
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0241 0.4401 0.5212
Echinococcus granulosus Nuclear hormone receptor HR96 0.011 0.0833 0.119

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3981 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 0.5623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 44.6684 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

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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