Detailed information for compound 1204556

Basic information

Technical information
  • TDR Targets ID: 1204556
  • Name: [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-[(3 ,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methox ybenzoate
  • MW: 416.468 | Formula: C22H28N2O6
  • H donors: 0 H acceptors: 3 LogP: 3.26 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OCc1c(C)noc1C)C(=O)OCC(=O)N1CCCCC1C
  • InChi: 1S/C22H28N2O6/c1-14-7-5-6-10-24(14)21(25)13-29-22(26)17-8-9-19(20(11-17)27-4)28-12-18-15(2)23-30-16(18)3/h8-9,11,14H,5-7,10,12-13H2,1-4H3
  • InChiKey: VUAANLYMWFKCNL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(2-methyl-1-piperidyl)-2-oxo-ethyl] 4-[(3,5-dimethylisoxazol-4-yl)methoxy]-3-methoxy-benzoate
  • 4-[(3,5-dimethyl-4-isoxazolyl)methoxy]-3-methoxybenzoic acid [2-(2-methyl-1-piperidinyl)-2-oxoethyl] ester
  • 4-[(3,5-dimethylisoxazol-4-yl)methoxy]-3-methoxy-benzoic acid [2-keto-2-(2-methyl-1-piperidyl)ethyl] ester
  • [2-(2-methylpiperidin-1-yl)-2-oxo-ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-benzoate
  • T5217290
  • MLS000517513
  • SMR000343527

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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 tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0047 0.0474 0.0148
Plasmodium vivax acyl-CoA synthetase, putative 0.0063 0.1128 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.5002 0.4896
Brugia malayi MH2 domain containing protein 0.012 0.3487 0.3308
Loa Loa (eye worm) ILVBL protein 0.0066 0.1279 0.0994
Plasmodium falciparum acyl-CoA synthetase 0.0063 0.1128 0.5
Mycobacterium ulcerans hypothetical protein 0.011 0.3066 0.3105
Schistosoma mansoni acetolactate synthase 0.0094 0.2407 0.2176
Echinococcus granulosus muscleblind protein 0.0157 0.5002 1
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.011 0.3066 0.2829
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0063 0.1128 0.1143
Loa Loa (eye worm) hypothetical protein 0.0157 0.5002 0.4896
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.033 0.0334
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0063 0.1133 0.0841
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.011 0.3066 0.3105
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.033 1
Leishmania major hypothetical protein, conserved 0.0043 0.033 0.2927
Trichomonas vaginalis glutaminase, putative 0.0275 0.9873 1
Onchocerca volvulus 0.0043 0.033 0.5
Schistosoma mansoni acetolactate synthase 0.0094 0.2407 0.2176
Toxoplasma gondii ABC1 family protein 0.0043 0.033 0.5
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.011 0.3066 1
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.011 0.3066 1
Mycobacterium ulcerans acetolactate synthase 0.0063 0.1128 0.1143
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.033 1
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0063 0.1128 1
Schistosoma mansoni glutaminase 0.0275 0.9873 1
Mycobacterium ulcerans beta-lactamase 0.0043 0.033 0.0334
Onchocerca volvulus 0.0043 0.033 0.5
Echinococcus multilocularis muscleblind protein 1 0.0157 0.5002 1
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.011 0.3066 0.3105
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.033 0.0334
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.011 0.3066 0.2829
Onchocerca volvulus 0.0043 0.033 0.5
Brugia malayi glutaminase DH11.1 0.0275 0.9873 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.033 1
Mycobacterium ulcerans lipase LipD 0.0043 0.033 0.0334
Brugia malayi Thiamine pyrophosphate enzyme, central domain containing protein 0.011 0.3066 0.2867
Mycobacterium ulcerans hypothetical protein 0.0043 0.033 0.0334
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0063 0.1128 0.1143
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.3487 0.3308
Brugia malayi Muscleblind-like protein 0.0157 0.5002 0.4896
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.3487 0.3308
Echinococcus multilocularis muscleblind protein 0.0157 0.5002 1
Loa Loa (eye worm) glutaminase 0.0275 0.9873 1
Mycobacterium ulcerans glutaminase 0.0275 0.9873 1
Loa Loa (eye worm) glutaminase 2 0.0275 0.9873 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.2944 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) 9.285 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) = 10 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
Potency (functional) = 44.6684 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

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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