Detailed information for compound 1335572

Basic information

Technical information
  • TDR Targets ID: 1335572
  • Name: [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2 -yl)amino]ethyl] 5-bromofuran-2-carboxylate
  • MW: 435.173 | Formula: C14H6BrF3N2O4S
  • H donors: 1 H acceptors: 3 LogP: 4.19 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1sc2c(n1)c(F)c(c(c2)F)F)COC(=O)c1ccc(o1)Br
  • InChi: 1S/C14H6BrF3N2O4S/c15-8-2-1-6(24-8)13(22)23-4-9(21)19-14-20-12-7(25-14)3-5(16)10(17)11(12)18/h1-3H,4H2,(H,19,20,21)
  • InChiKey: DSPVYIWYKOCJBV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-bromo-2-furancarboxylic acid [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] ester
  • 5-bromofuran-2-carboxylic acid [2-keto-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] ester
  • Oprea1_346904
  • MLS001005119
  • SMR000377977
  • T0511-1926

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens phosphatidylinositol-5-phosphate 4-kinase, type II, alpha Starlite/ChEMBL No references
Homo sapiens acid phosphatase 1, soluble Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Candida albicans C terminus of potential Low molecular weight phosphoTyrosine Phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA Get druggable targets OG5_127571 All targets in OG5_127571
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum ko:K00889 1-phosphatidylinositol-4-phosphate 5-kinase [EC2.7.1.68], putative Get druggable targets OG5_131617 All targets in OG5_131617
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II Get druggable targets OG5_131617 All targets in OG5_131617
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Candida albicans 3' exon of potential Low molecular weight phosphoTyrosine Phosphatase gene Get druggable targets OG5_127571 All targets in OG5_127571
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus phosphatidylinositol 5 phosphate 4 kinase type 2 Get druggable targets OG5_131617 All targets in OG5_131617
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131617 All targets in OG5_131617
Echinococcus multilocularis phosphatidylinositol 5 phosphate 4 kinase type 2 Get druggable targets OG5_131617 All targets in OG5_131617
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein Get druggable targets OG5_127571 All targets in OG5_127571
Onchocerca volvulus Get druggable targets OG5_127571 All targets in OG5_127571
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Brugia malayi Pip kinase protein 2 Get druggable targets OG5_131617 All targets in OG5_131617
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II Get druggable targets OG5_131617 All targets in OG5_131617
Loa Loa (eye worm) pip kinase 2 Get druggable targets OG5_131617 All targets in OG5_131617
Onchocerca volvulus Get druggable targets OG5_131617 All targets in OG5_131617
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Loa Loa (eye worm) phosphotyrosine protein phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) Get druggable targets OG5_127571 All targets in OG5_127571
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Trypanosoma brucei phosphatidylinositol phosphate kinase alpha phosphatidylinositol-5-phosphate 4-kinase, type II, alpha 406 aa 341 aa 32.0 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Mycobacterium tuberculosis Probable acyl-[acyl-carrier protein] desaturase DesA1 (acyl-[ACP] desaturase) (stearoyl-ACP desaturase) (protein Des) acid phosphatase 1, soluble 112 aa 107 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.388 0.3871
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.5577 1
Trypanosoma brucei RNA helicase, putative 0.0085 0.1083 0.107
Onchocerca volvulus 0.0226 0.5577 1
Toxoplasma gondii hypothetical protein 0.0059 0.0255 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 1 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0226 0.5577 0.5
Loa Loa (eye worm) pip kinase 2 0.0196 0.4634 0.831
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.007 0.0599 0.0585
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.5577 0.5
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0226 0.5577 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.5577 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.2258 0.4049
Loa Loa (eye worm) TAR-binding protein 0.0065 0.0438 0.0786
Echinococcus granulosus phosphatidylinositol 5 phosphate 4 kinase type 2 0.0196 0.4634 0.9404
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.5577 1
Brugia malayi TAR-binding protein 0.0065 0.0438 0.0786
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0196 0.4634 0.9404
Schistosoma mansoni hypothetical protein 0.0085 0.1083 0.1446
Loa Loa (eye worm) hypothetical protein 0.0196 0.4634 0.831
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0226 0.5577 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.5577 1
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0196 0.4634 0.9404
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.2258 0.4049
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Loa Loa (eye worm) RNA binding protein 0.0065 0.0438 0.0786
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.388 0.3871
Echinococcus multilocularis geminin 0.0205 0.49 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.5577 1
Schistosoma mansoni hypothetical protein 0.0205 0.49 1
Echinococcus granulosus geminin 0.0205 0.49 1
Brugia malayi MH2 domain containing protein 0.0122 0.2258 0.4049
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.5577 1
Echinococcus multilocularis phosphatidylinositol 5 phosphate 4 kinase type 2 0.0196 0.4634 0.9404
Brugia malayi RNA binding protein 0.0065 0.0438 0.0786
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0372 0.0358
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0226 0.5577 1
Brugia malayi Pip kinase protein 2 0.0196 0.4634 0.831
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.5577 1
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.0438 0.0786
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.0438 0.0786
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.4501 1
Schistosoma mansoni hypothetical protein 0.0205 0.49 1
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0599 0.0585
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0599 0.0585
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.388 0.349

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 12.7 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 80 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.2213 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) 9.2 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS for Inhibitors of PI5P4K: Confirmation in Primary Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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) 50.1187 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 100 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) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference
Potency (functional) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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