Detailed information for compound 1364023

Basic information

Technical information
  • TDR Targets ID: 1364023
  • Name: 3-[(3-fluorophenyl)sulfanylmethyl]-5-(propan- 2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
  • MW: 338.354 | Formula: C15H15FN2O4S
  • H donors: 2 H acceptors: 4 LogP: 2.45 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(NC(=O)c1onc(c1C(=O)O)CSc1cccc(c1)F)C
  • InChi: 1S/C15H15FN2O4S/c1-8(2)17-14(19)13-12(15(20)21)11(18-22-13)7-23-10-5-3-4-9(16)6-10/h3-6,8H,7H2,1-2H3,(H,17,19)(H,20,21)
  • InChiKey: IPHUQBRHXDCYJN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(3-fluorophenyl)sulfanylmethyl]-5-(isopropylcarbamoyl)isoxazole-4-carboxylic acid
  • 3-[[(3-fluorophenyl)thio]methyl]-5-[(isopropylamino)-oxomethyl]-4-isoxazolecarboxylic acid
  • 3-[[(3-fluorophenyl)thio]methyl]-5-(isopropylcarbamoyl)isoxazole-4-carboxylic acid
  • MLS000560772
  • SMR000155786

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii pyruvate carboxylase 0.0438 0.3566 0.3226
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0438 0.3566 0.3226
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0156 0.1016 0.0541
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0156 0.1016 0.0927
Loa Loa (eye worm) hypothetical protein 0.0052 0.0073 0.0049
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0156 0.1016 0.0541
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0196 0.138 0.5
Schistosoma mansoni aspartate carbamoyltransferase 0.0099 0.0502 0.021
Schistosoma mansoni acetyl-CoA carboxylase 0.1149 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0152 0.013
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1149 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0438 0.3566 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0156 0.1016 0.1676
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0099 0.0502 0.021
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0438 0.3566 0.3566
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0156 0.1016 0.0927
Brugia malayi Bromodomain containing protein 0.0091 0.0427 0.0417
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0438 0.3566 0.3368
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.026 0.026
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0438 0.3566 1
Trypanosoma brucei unspecified product 0.0288 0.221 0.1798
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0438 0.3566 0.3566
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0156 0.1016 0.1676
Brugia malayi Carboxyl transferase domain containing protein 0.1109 0.9636 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.026 0.026
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0438 0.3566 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.0712 0.6042 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0438 0.3566 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0438 0.3566 0.3226
Trypanosoma brucei acetyl-CoA carboxylase 0.1149 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0438 0.3566 0.3226
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0152 0.0131
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0156 0.1016 0.0927
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0156 0.1016 0.1016
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0832 0.7128 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0156 0.1016 0.0541
Mycobacterium ulcerans pyruvate carboxylase 0.0438 0.3566 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0156 0.1016 0.1676
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0156 0.1016 0.0541
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0152 0.013
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0156 0.1016 0.1676
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1109 0.9636 1
Leishmania major carboxylase, putative 0.0438 0.3566 0.3226
Loa Loa (eye worm) hypothetical protein 0.0049 0.0052 0.0027
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0438 0.3566 0.5531
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0438 0.3566 0.3368
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0832 0.7128 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0438 0.3566 0.5531
Loa Loa (eye worm) hypothetical protein 0.0085 0.038 0.0368
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0438 0.3566 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0156 0.1016 0.1676
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0099 0.0502 0.021
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0156 0.1016 0.1016
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0438 0.3566 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1149 1 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0156 0.1016 0.1676
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1149 1 1
Schistosoma mansoni pyruvate carboxylase 0.0438 0.3566 0.3368
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0438 0.3566 1
Chlamydia trachomatis biotin carboxylase 0.0398 0.3202 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0152 0.0131
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0156 0.1016 0.1676
Leishmania major acetyl-CoA carboxylase, putative 0.1149 1 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0196 0.138 0.5
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0156 0.1016 0.0739

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3696 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 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) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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