Detailed information for compound 616212

Basic information

Technical information
  • TDR Targets ID: 616212
  • Name: methyl 1-[(3,4-dimethoxyphenyl)-(6-hydroxy-2- methyl-[1,3]thiazolo[2,3-e][1,2,4]triazol-5-y l)methyl]piperidine-4-carboxylate
  • MW: 446.52 | Formula: C21H26N4O5S
  • H donors: 1 H acceptors: 4 LogP: 3.08 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1CCN(CC1)C(c1sc2n(c1O)nc(n2)C)c1ccc(c(c1)OC)OC
  • InChi: 1S/C21H26N4O5S/c1-12-22-21-25(23-12)19(26)18(31-21)17(14-5-6-15(28-2)16(11-14)29-3)24-9-7-13(8-10-24)20(27)30-4/h5-6,11,13,17,26H,7-10H2,1-4H3
  • InChiKey: ZZBIIPBTRPYTET-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 1-[(3,4-dimethoxyphenyl)-(6-hydroxy-2-methyl-thiazolo[2,3-e][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
  • 1-[(3,4-dimethoxyphenyl)-(6-hydroxy-2-methyl-5-thiazolo[2,3-e][1,2,4]triazolyl)methyl]-4-piperidinecarboxylic acid methyl ester
  • 1-[(3,4-dimethoxyphenyl)-(6-hydroxy-2-methyl-thiazolo[2,3-e][1,2,4]triazol-5-yl)methyl]isonipecotic acid methyl ester
  • MLS000101772
  • SMR000017255

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium tuberculosis Probable aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium ulcerans hypothetical protein 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
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria 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
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 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
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase 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
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
Loa Loa (eye worm) beta-lactamase 0.0043 0.0297 0.0345
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.9669 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0297 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0297 1
Onchocerca volvulus 0.0043 0.0297 0.0297
Brugia malayi beta-lactamase family protein 0.0043 0.0297 0.0345
Loa Loa (eye worm) hypothetical protein 0.0043 0.0297 0.0345
Entamoeba histolytica hypothetical protein 0.0043 0.0296 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0296 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0297 0.0345
Brugia malayi beta-lactamase family protein 0.0043 0.0297 0.0345
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0184 0.5901 0.5979
Brugia malayi Pre-SET motif family protein 0.0251 0.8611 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0184 0.5901 1
Leishmania major hypothetical protein, conserved 0.0043 0.0297 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0297 0.0345
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8611 1
Entamoeba histolytica hypothetical protein 0.0043 0.0296 0.5
Onchocerca volvulus 0.0043 0.0297 0.0297
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0297 1
Schistosoma mansoni hypothetical protein 0.0043 0.0296 0.9956
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0297 1
Onchocerca volvulus 0.0043 0.0297 0.0297
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0296 0.9956
Mycobacterium ulcerans hypothetical protein 0.0184 0.5901 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0297 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0296 0.5
Toxoplasma gondii ABC1 family protein 0.0043 0.0297 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0296 0.9956
Loa Loa (eye worm) hypothetical protein 0.0043 0.0297 0.0345
Brugia malayi hypothetical protein 0.0043 0.0296 0.0344
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0184 0.5901 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0297 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0297 0.0345
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0184 0.5901 0.5775
Loa Loa (eye worm) hypothetical protein 0.0043 0.0297 0.0345
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0297 0.0345
Brugia malayi beta-lactamase 0.0043 0.0297 0.0345
Mycobacterium tuberculosis Probable aminotransferase 0.0184 0.5901 0.5979
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0296 0.9956
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0297 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0297 0.0345
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0297 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 17.41 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) = 1.5849 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) 6.5131 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 15.8489 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) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) 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

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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