Detailed information for compound 1121563

Basic information

Technical information
  • TDR Targets ID: 1121563
  • Name: dimethyl 5-(3-fluorophenyl)-2-oxo-1,3-dihydro pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
  • MW: 351.349 | Formula: C16H14FNO5S
  • H donors: 0 H acceptors: 3 LogP: 1.86 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1c(c2cccc(c2)F)n2c(c1C(=O)OC)C[S+](C2)[O-]
  • InChi: 1S/C16H14FNO5S/c1-22-15(19)12-11-7-24(21)8-18(11)14(13(12)16(20)23-2)9-4-3-5-10(17)6-9/h3-6H,7-8H2,1-2H3
  • InChiKey: KCIMLJNZZQRAFE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • dimethyl 5-(3-fluorophenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c]thiazole-6,7-dicarboxylate
  • 5-(3-fluorophenyl)-2-oxo-1,3-dihydropyrrolo[1,2-c]thiazole-6,7-dicarboxylic acid dimethyl ester
  • 5-(3-fluorophenyl)-2-keto-1,3-dihydropyrrolo[1,2-c]thiazole-6,7-dicarboxylic acid dimethyl ester
  • Bionet1_001470
  • 10J-513S
  • Oprea1_794667

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Probable aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128068 All targets in OG5_128068
Trichomonas vaginalis acetylornithine aminotransferase, putative Get druggable targets OG5_128068 All targets in OG5_128068
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 437 aa 397 aa 28.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1082 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1082 1
Mycobacterium ulcerans hypothetical protein 0.0184 0.5153 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0 0.5
Onchocerca volvulus 0.0048 0.0691 0.5
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0184 0.5153 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.0184 0.5153 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1082 1
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0691 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0184 0.5153 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0453 0.419
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0184 0.5153 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0453 0.419
Leishmania major hypothetical protein, conserved 0.0027 0 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0184 0.5153 0.5
Echinococcus multilocularis tumor protein p63 0.033 1 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0691 0.6391
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.1082 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 0.659 uM PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 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

Species name Source Reference Is orphan
Plasmodium falciparum 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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