Detailed information for compound 1419754

Basic information

Technical information
  • TDR Targets ID: 1419754
  • Name: [2-[2,4-bis(difluoromethoxy)phenyl]-2-oxoethy l] 4-(dimethylsulfamoyl)benzoate
  • MW: 479.399 | Formula: C19H17F4NO7S
  • H donors: 0 H acceptors: 4 LogP: 4.18 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(Oc1cc(ccc1C(=O)COC(=O)c1ccc(cc1)S(=O)(=O)N(C)C)OC(F)F)F
  • InChi: 1S/C19H17F4NO7S/c1-24(2)32(27,28)13-6-3-11(4-7-13)17(26)29-10-15(25)14-8-5-12(30-18(20)21)9-16(14)31-19(22)23/h3-9,18-19H,10H2,1-2H3
  • InChiKey: NMELQZWWKSGNJV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[2,4-bis(difluoromethoxy)phenyl]-2-oxo-ethyl] 4-(dimethylsulfamoyl)benzoate
  • 4-(dimethylsulfamoyl)benzoic acid [2-[2,4-bis(difluoromethoxy)phenyl]-2-oxoethyl] ester
  • 4-(dimethylsulfamoyl)benzoic acid [2-[2,4-bis(difluoromethoxy)phenyl]-2-keto-ethyl] ester
  • SMR000062379
  • T0514-4993
  • MLS000048526
  • ZINC03276505
  • MLS000864058

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) isocitrate dehydrogenase 0.0047 0.0273 0.0273
Loa Loa (eye worm) hypothetical protein 0.0548 0.6731 0.6731
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0047 0.0273 1
Schistosoma mansoni hypothetical protein 0.0254 0.2936 0.4124
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0802 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0254 0.2936 0.6169
Loa Loa (eye worm) latrophilin receptor protein 2 0.0254 0.2936 0.2936
Schistosoma mansoni hypothetical protein 0.0254 0.2936 0.4124
Schistosoma mansoni tar DNA-binding protein 0.0382 0.459 0.6685
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0382 0.459 0.459
Brugia malayi Calcitonin receptor-like protein seb-1 0.0802 1 1
Schistosoma mansoni tar DNA-binding protein 0.0382 0.459 0.6685
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0047 0.0273 1
Brugia malayi Isocitrate dehydrogenase 0.0047 0.0273 0.0273
Brugia malayi MH2 domain containing protein 0.0239 0.274 0.274
Toxoplasma gondii isocitrate dehydrogenase 0.0047 0.0273 1
Brugia malayi RNA binding protein 0.0382 0.459 0.459
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0047 0.0273 1
Schistosoma mansoni tar DNA-binding protein 0.0382 0.459 0.6685
Toxoplasma gondii isocitrate dehydrogenase 0.0047 0.0273 1
Schistosoma mansoni hypothetical protein 0.0254 0.2936 0.4124
Schistosoma mansoni hypothetical protein 0.0254 0.2936 0.4124
Loa Loa (eye worm) hypothetical protein 0.0254 0.2936 0.2936
Loa Loa (eye worm) RNA binding protein 0.0382 0.459 0.459
Brugia malayi isocitrate dehydrogenase 0.0047 0.0273 0.0273
Echinococcus multilocularis GPCR, family 2 0.0254 0.2936 0.6169
Schistosoma mansoni hypothetical protein 0.0548 0.6731 1
Echinococcus multilocularis tar DNA binding protein 0.0382 0.459 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0047 0.0273 1
Echinococcus granulosus tar DNA binding protein 0.0382 0.459 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0047 0.0273 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0254 0.2936 0.6169
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0254 0.2936 0.2936
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0047 0.0273 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0254 0.2936 0.6169
Loa Loa (eye worm) hypothetical protein 0.0802 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0548 0.6731 0.6731
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0254 0.2936 0.6169
Schistosoma mansoni tar DNA-binding protein 0.0382 0.459 0.6685
Schistosoma mansoni tar DNA-binding protein 0.0382 0.459 0.6685
Loa Loa (eye worm) TAR-binding protein 0.0382 0.459 0.459
Brugia malayi TAR-binding protein 0.0382 0.459 0.459
Echinococcus granulosus GPCR family 2 0.0254 0.2936 0.6169
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0047 0.0273 1
Brugia malayi Latrophilin receptor protein 2 0.0254 0.2936 0.2936
Brugia malayi RNA recognition motif domain containing protein 0.0382 0.459 0.459
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0047 0.0273 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0239 0.274 0.274
Loa Loa (eye worm) transcription factor SMAD2 0.0239 0.274 0.274

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 70.7946 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) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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