Detailed information for compound 1204643

Basic information

Technical information
  • TDR Targets ID: 1204643
  • Name: (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)met hyl 4-[[2-(2-methylphenoxy)acetyl]amino]benzo ate
  • MW: 449.479 | Formula: C23H19N3O5S
  • H donors: 1 H acceptors: 3 LogP: 2.77 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)C(=O)OCc1cc(=O)n2c(n1)scc2)COc1ccccc1C
  • InChi: 1S/C23H19N3O5S/c1-15-4-2-3-5-19(15)30-14-20(27)24-17-8-6-16(7-9-17)22(29)31-13-18-12-21(28)26-10-11-32-23(26)25-18/h2-12H,13-14H2,1H3,(H,24,27)
  • InChiKey: IIIHDSBWIHOGMF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (5-oxothiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate
  • 4-[[2-(2-methylphenoxy)-1-oxoethyl]amino]benzoic acid (5-oxo-7-thiazolo[3,2-a]pyrimidinyl)methyl ester
  • 4-[[2-(2-methylphenoxy)acetyl]amino]benzoic acid (5-ketothiazolo[3,2-a]pyrimidin-7-yl)methyl ester
  • (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[2-(2-methylphenoxy)ethanoylamino]benzoate
  • G357-1523
  • NCGC00130732-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum bacterioferrin (TpF1) 0.001 0.5 0.5
Trichomonas vaginalis ferritin, putative 0.001 0.5 0.5
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0.5 0.5
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0.5 0.5
Echinococcus multilocularis expressed protein 0.001 0.5 0.5
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0.5 0.5
Schistosoma mansoni ferritin light chain 0.001 0.5 0.5
Schistosoma mansoni apoferritin-2 0.001 0.5 0.5
Schistosoma mansoni ferritin 0.001 0.5 0.5
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0.5 0.5
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0.5 0.5
Schistosoma mansoni ferritin light chain 0.001 0.5 0.5
Echinococcus multilocularis ferritin 0.001 0.5 0.5
Schistosoma mansoni ferritin 0.001 0.5 0.5
Schistosoma mansoni apoferritin-2 0.001 0.5 0.5
Echinococcus granulosus ferritin 0.001 0.5 0.5
Schistosoma mansoni ferritin 0.001 0.5 0.5
Schistosoma mansoni ferritin 0.001 0.5 0.5
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3162 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (binding) = 1.9953 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) 7.0795 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 63.0957 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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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