Detailed information for compound 1538645

Basic information

Technical information
  • TDR Targets ID: 1538645
  • Name: methyl 2-oxo-1,3-benzoxazole-3-carboxylate
  • MW: 193.156 | Formula: C9H7NO4
  • H donors: 0 H acceptors: 2 LogP: 1.51 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)n1c(=O)oc2c1cccc2
  • InChi: 1S/C9H7NO4/c1-13-8(11)10-6-4-2-3-5-7(6)14-9(10)12/h2-5H,1H3
  • InChiKey: ZKUCDTSBSGFVMM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-oxo-1,3-benzoxazole-3-carboxylic acid methyl ester
  • 2-keto-1,3-benzoxazole-3-carboxylic acid methyl ester
  • ZINC00507777
  • STOCK2S-15179
  • 2-Oxo-benzooxazole-3-carboxylic acid methyl ester
  • MLS000035691
  • SMR000009465

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans Type I modular polyketide synthase 0.0053 0.3106 0.4065
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0053 0.3106 0.4065
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0785 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.0044 0.235 0.4254
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0022 0.0404 0.0527
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0053 0.3106 0.5702
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0101 0.7167 0.7167
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0057 0.3387 0.481
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0785 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0038 0.1828 0.3255
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0044 0.235 0.2064
Onchocerca volvulus Fatty acid synthase homolog 0.0096 0.6746 1
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0785 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0053 0.3106 0.4065
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0043 0.2219 0.172
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0057 0.3387 0.6242
Brugia malayi RNA recognition motif domain containing protein 0.0134 1 1
Schistosoma mansoni tar DNA-binding protein 0.0134 1 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0043 0.2219 0.172
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0785 0.5
Onchocerca volvulus 0.0093 0.6464 0.9285
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0035 0.1512 0.2795
Mycobacterium ulcerans Type I modular polyketide synthase 0.0053 0.3106 0.4065
Schistosoma mansoni tar DNA-binding protein 0.0134 1 0.5
Leishmania major hypothetical protein, conserved 0.0026 0.0785 0.5
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0057 0.3387 0.6242
Loa Loa (eye worm) fatty acid synthase 0.0053 0.3045 0.2557
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.003 0.1149 0.1953
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0057 0.3387 0.481
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.008 0.5349 1
Brugia malayi AMP-binding enzyme family protein 0.005 0.2808 0.2808
Loa Loa (eye worm) hypothetical protein 0.009 0.6189 0.5922
Loa Loa (eye worm) AMP-binding enzyme family protein 0.005 0.2808 0.2303
Mycobacterium ulcerans Type I modular polyketide synthase 0.0053 0.3106 0.4065
Echinococcus granulosus tar DNA binding protein 0.0134 1 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0044 0.2279 0.4119
Loa Loa (eye worm) hypothetical protein 0.0026 0.0785 0.0138
Mycobacterium ulcerans thioesterase 0.0044 0.235 0.2064
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0057 0.3387 0.6242
Mycobacterium ulcerans polyketide synthase 0.0057 0.3387 0.481
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0134 1 1
Loa Loa (eye worm) RNA binding protein 0.0134 1 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.008 0.5349 1
Brugia malayi hypothetical protein 0.0026 0.0785 0.0785
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0785 0.5
Mycobacterium leprae Probable polyketide synthase Pks1 0.0057 0.3387 0.481
Schistosoma mansoni tar DNA-binding protein 0.0134 1 0.5
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0027 0.0862 0.0297
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0052 0.2967 0.5436
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0053 0.3106 0.3106
Toxoplasma gondii type I fatty acid synthase, putative 0.0038 0.1799 0.3895
Loa Loa (eye worm) TAR-binding protein 0.0134 1 1
Mycobacterium ulcerans polyketide synthase Pks13 0.008 0.5349 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0057 0.3387 0.481
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0053 0.3106 0.4065
Schistosoma mansoni tar DNA-binding protein 0.0134 1 0.5
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0057 0.3387 0.481
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0785 0.5
Mycobacterium ulcerans thioesterase TesA 0.0044 0.235 0.2064
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0043 0.2219 0.172
Mycobacterium leprae Polyketide synthase Pks13 0.008 0.5349 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0052 0.2967 0.5436
Mycobacterium ulcerans polyketide synthase 0.0053 0.3106 0.4065
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.005 0.2808 0.5131
Loa Loa (eye worm) hypothetical protein 0.003 0.1111 0.0488
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0053 0.3106 0.5702
Schistosoma mansoni tar DNA-binding protein 0.0134 1 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0053 0.3106 0.5702
Toxoplasma gondii type I fatty acid synthase, putative 0.0057 0.3387 1
Echinococcus multilocularis tar DNA binding protein 0.0134 1 0.5
Brugia malayi TAR-binding protein 0.0134 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.3115 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) 56.2341 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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