Detailed information for compound 1439762

Basic information

Technical information
  • TDR Targets ID: 1439762
  • Name: [2-[[2-(difluoromethoxy)phenyl]amino]-2-oxoet hyl] 3-(phenylmethylsulfamoyl)benzoate
  • MW: 490.477 | Formula: C23H20F2N2O6S
  • H donors: 2 H acceptors: 4 LogP: 4.06 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1OC(F)F)COC(=O)c1cccc(c1)S(=O)(=O)NCc1ccccc1
  • InChi: 1S/C23H20F2N2O6S/c24-23(25)33-20-12-5-4-11-19(20)27-21(28)15-32-22(29)17-9-6-10-18(13-17)34(30,31)26-14-16-7-2-1-3-8-16/h1-13,23,26H,14-15H2,(H,27,28)
  • InChiKey: ACPTVUKXNJNNBR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[[2-(difluoromethoxy)phenyl]amino]-2-oxo-ethyl] 3-(phenylmethylsulfamoyl)benzoate
  • 3-(phenylmethylsulfamoyl)benzoic acid [2-[[2-(difluoromethoxy)phenyl]amino]-2-oxoethyl] ester
  • 3-(benzylsulfamoyl)benzoic acid [2-[[2-(difluoromethoxy)phenyl]amino]-2-keto-ethyl] ester
  • ZINC03282273
  • T0514-7710
  • MLS000571024
  • SMR000150661

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
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0333 0.9484 0.9388
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0333 0.9484 0.9388
Trichomonas vaginalis PIKK family atypical protein kinase 0.0265 0.7047 0.7022
Trichomonas vaginalis PIKK family atypical protein kinase 0.0248 0.6432 0.6402
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0333 0.9484 0.9388
Trichomonas vaginalis PIKK family atypical protein kinase 0.0197 0.462 0.4575
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0347 1 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0347 1 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0265 0.7057 0.651
Trichomonas vaginalis PIKK family atypical protein kinase 0.0179 0.3995 0.3945
Trichomonas vaginalis PIKK family atypical protein kinase 0.0223 0.5563 0.5526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0112 0.1567 0.1497
Trichomonas vaginalis PIKK family atypical protein kinase 0.0199 0.469 0.4646
Loa Loa (eye worm) FKBP5 protein 0.0347 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0179 0.3995 0.3945
Trichomonas vaginalis PIKK family atypical protein kinase 0.0265 0.7047 0.7022
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0347 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0265 0.7047 0.7022
Trichomonas vaginalis PIKK family atypical protein kinase 0.0112 0.1567 0.1497
Trichomonas vaginalis PIKK family atypical protein kinase 0.018 0.4004 0.3954
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0333 0.9484 0.9388
Trichomonas vaginalis PIKK family atypical protein kinase 0.0248 0.6432 0.6402
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0347 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0265 0.7047 0.7022
Trichomonas vaginalis immunophilin, putative 0.0347 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0248 0.6432 0.6402
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0347 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0199 0.469 0.4646
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0347 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0197 0.462 0.4575
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0333 0.9484 0.9388
Loa Loa (eye worm) phosphatidylinositol 3 0.0333 0.9484 0.9484
Trichomonas vaginalis PIKK family atypical protein kinase 0.0112 0.1567 0.1497
Trichomonas vaginalis PIKK family atypical protein kinase 0.018 0.4004 0.3954
Leishmania major peptidylprolyl isomerase-like protein 0.0347 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0347 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0112 0.1567 0.1567
Schistosoma mansoni immunophilin 0.0347 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0248 0.6432 0.6402
Trichomonas vaginalis PIKK family atypical protein kinase 0.018 0.4004 0.3954
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0299 0.829 0.7972
Trichomonas vaginalis PIKK family atypical protein kinase 0.0265 0.7047 0.7022
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0333 0.9484 0.9388
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0347 1 1
Loa Loa (eye worm) hypothetical protein 0.0299 0.829 0.829
Echinococcus multilocularis fk506 binding protein 0.0347 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0284 0.7743 0.7724
Toxoplasma gondii target of rapamycin (TOR), putative 0.0248 0.6432 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0347 1 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0347 1 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0347 1 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0347 1 1
Leishmania major fk506-binding protein 1-like protein 0.0347 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0248 0.6432 0.6402
Trichomonas vaginalis PIKK family atypical protein kinase 0.0216 0.5305 0.5266
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0347 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0347 1 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0333 0.9484 0.9388
Trichomonas vaginalis PIKK family atypical protein kinase 0.0248 0.6432 0.6402
Trichomonas vaginalis PIKK family atypical protein kinase 0.0179 0.3995 0.3945
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0347 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0112 0.1567 0.1497
Trypanosoma cruzi target of rapamycin kinase 3 0.0265 0.7057 0.651
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0333 0.9484 0.9388
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0347 1 0.5
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0157 0.3206 0.1943
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0347 1 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0138 0.252 0.113
Trichomonas vaginalis PIKK family atypical protein kinase 0.0333 0.9484 0.948
Schistosoma mansoni immunophilin 0.0347 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0199 0.469 0.4646
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0347 1 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0265 0.7057 0.651
Schistosoma mansoni immunophilin 0.0299 0.829 0.7972
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0333 0.9484 0.9388
Trichomonas vaginalis fk506-binding protein, putative 0.0347 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0299 0.829 0.7972
Trichomonas vaginalis PIKK family atypical protein kinase 0.0333 0.9484 0.948
Trichomonas vaginalis PIKK family atypical protein kinase 0.0089 0.0769 0.0691
Trichomonas vaginalis PIKK family atypical protein kinase 0.0112 0.1567 0.1497
Loa Loa (eye worm) hypothetical protein 0.007 0.0083 0.0083
Trichomonas vaginalis PIKK family atypical protein kinase 0.0333 0.9484 0.948
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0347 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0248 0.6432 0.6402
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0333 0.9484 0.9388
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0347 1 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0347 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.018 0.4004 0.3954
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0347 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 32.6427 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 (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) 44.6684 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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