Detailed information for compound 1443565

Basic information

Technical information
  • TDR Targets ID: 1443565
  • Name: [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoeth yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
  • MW: 401.822 | Formula: C15H16ClN3O6S
  • H donors: 1 H acceptors: 5 LogP: 1.63 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1noc(c1)C)COC(=O)c1cc(ccc1Cl)S(=O)(=O)N(C)C
  • InChi: 1S/C15H16ClN3O6S/c1-9-6-13(18-25-9)17-14(20)8-24-15(21)11-7-10(4-5-12(11)16)26(22,23)19(2)3/h4-7H,8H2,1-3H3,(H,17,18,20)
  • InChiKey: XIBQTLCDLSDGEO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
  • 2-chloro-5-(dimethylsulfamoyl)benzoic acid [2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl] ester
  • 2-chloro-5-(dimethylsulfamoyl)benzoic acid [2-keto-2-[(5-methylisoxazol-3-yl)amino]ethyl] ester
  • [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
  • T5356120
  • ZINC06085029

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1014 0.1122
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0105 0.2804 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8618 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0105 0.2804 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1014 0.1122
Loa Loa (eye worm) hypothetical protein 0.0041 0.0256 0.0237
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0816 0.2775
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0105 0.2804 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0816 0.0891
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0105 0.2804 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1014 0.1122
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0105 0.2804 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0053 0.0188
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0105 0.2804 0.3212
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0816 0.2775
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0105 0.2804 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0091 0.2228 0.7946
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0816 0.2775
Echinococcus multilocularis fk506 binding protein 0.0105 0.2804 1
Schistosoma mansoni immunophilin 0.0105 0.2804 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1014 0.1122
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0816 0.2775
Schistosoma mansoni immunophilin 0.0091 0.2228 0.7906
Leishmania major fk506-binding protein 1-like protein 0.0105 0.2804 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0105 0.2804 0.3212
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0105 0.2804 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0105 0.2804 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0091 0.2228 0.7906
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0105 0.2804 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0816 0.2911
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0105 0.2804 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0105 0.2804 0.3212
Schistosoma mansoni hypothetical protein 0.0041 0.0256 0.0738
Brugia malayi Pre-SET motif family protein 0.0251 0.8618 1
Loa Loa (eye worm) FKBP5 protein 0.0105 0.2804 0.3212
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0816 0.0891
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0105 0.2804 1
Schistosoma mansoni immunophilin 0.0105 0.2804 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0256 0.0237
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0105 0.2804 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0053 0.5
Loa Loa (eye worm) hypothetical protein 0.0091 0.2228 0.254
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0105 0.2804 0.5
Leishmania major peptidylprolyl isomerase-like protein 0.0105 0.2804 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0816 0.2911
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0105 0.2804 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0105 0.2804 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0105 0.2804 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0105 0.2804 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0105 0.2804 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0816 0.2775

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1259 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) 0.8913 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) 1.5849 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.