Detailed information for compound 1444423

Basic information

Technical information
  • TDR Targets ID: 1444423
  • Name: 2-tert-butyl-6,7-dimethoxy-3,1-benzoxazin-4-o ne
  • MW: 263.289 | Formula: C14H17NO4
  • H donors: 0 H acceptors: 1 LogP: 2.61 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2nc(oc(=O)c2cc1OC)C(C)(C)C
  • InChi: 1S/C14H17NO4/c1-14(2,3)13-15-9-7-11(18-5)10(17-4)6-8(9)12(16)19-13/h6-7H,1-5H3
  • InChiKey: XMOXXXKZJFISPX-UHFFFAOYSA-N  

Network

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Synonyms

  • Maybridge3_004782
  • Oprea1_368365
  • ZINC00074726
  • 2-(tert-butyl)-6,7-dimethoxy-4H-3,1-benzoxazin-4-one
  • MLS000861177
  • SMR000459961
  • IDI1_016169
  • RDR 03907

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Mycobacterium ulcerans hypothetical protein 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
Leishmania donovani mitochondrial DNA polymerase beta 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
Mycobacterium tuberculosis Conserved hypothetical protein 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
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965

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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0368 1 1
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0221 0.2771 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.1359 0.5
Mycobacterium ulcerans hypothetical protein 0.0192 0.1359 0.5
Echinococcus granulosus vesicular acetylcholine transporter 0.0221 0.2771 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.985 0.985
Loa Loa (eye worm) hypothetical protein 0.0368 1 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0368 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.985 0.9844
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.985 0.9844
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.985 0.9844
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0221 0.2771 0.1827
Schistosoma mansoni vesicular acetylcholine transporter 0.0221 0.2771 1
Leishmania major C-8 sterol isomerase-like protein 0.0368 1 1
Echinococcus multilocularis vesicular acetylcholine transporter 0.0221 0.2771 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.04 0.04

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (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.
 
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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