Detailed information for compound 1375612

Basic information

Technical information
  • TDR Targets ID: 1375612
  • Name: N-[2-[(2,3-dimethoxyphenyl)methylcarbamoyl]ph enyl]-2-methyl-5,6-dihydro-1,4-oxathiine-3-ca rboxamide
  • MW: 428.501 | Formula: C22H24N2O5S
  • H donors: 2 H acceptors: 2 LogP: 3.44 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(cccc1OC)CNC(=O)c1ccccc1NC(=O)C1=C(C)OCCS1
  • InChi: 1S/C22H24N2O5S/c1-14-20(30-12-11-29-14)22(26)24-17-9-5-4-8-16(17)21(25)23-13-15-7-6-10-18(27-2)19(15)28-3/h4-10H,11-13H2,1-3H3,(H,23,25)(H,24,26)
  • InChiKey: OFHZAQPXIQZHHP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[[(2,3-dimethoxyphenyl)methylamino]-oxomethyl]phenyl]-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
  • N-[2-[(2,3-dimethoxybenzyl)carbamoyl]phenyl]-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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
Brugia malayi N-myristoyltransferase 2 0.0178 0.0709 0.5
Trypanosoma brucei N-myristoyltransferase 0.0178 0.0709 0.5
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0178 0.0709 0.5
Trypanosoma brucei N-myristoyl transferase, putative 0.0178 0.0709 0.5
Schistosoma mansoni N-myristoyltransferase 0.0178 0.0709 0.5
Trichomonas vaginalis N-myristoyl transferase, putative 0.0178 0.0709 1
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0178 0.0709 0.5
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0178 0.0709 0.5
Trypanosoma cruzi N-myristoyl transferase, putative 0.0178 0.0709 0.5
Mycobacterium tuberculosis Naphthoate synthase MenB (dihydroxynaphthoic acid synthetase) (DHNA synthetase) 0.0698 0.6736 0.5
Mycobacterium leprae PROBABLE NAPHTHOATE SYNTHASE MENB (DIHYDROXYNAPHTHOIC ACID SYNTHETASE) (DHNA SYNTHETASE) 0.0698 0.6736 0.5
Leishmania major N-myristoyl transferase, putative 0.0178 0.0709 0.5
Loa Loa (eye worm) N-myristoyltransferase 2 0.0178 0.0709 0.5
Trypanosoma cruzi N-myristoyl transferase, putative 0.0178 0.0709 0.5
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0178 0.0709 0.5
Mycobacterium ulcerans naphthoate synthase 0.0698 0.6736 0.5
Giardia lamblia CDC72 0.0178 0.0709 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.8526 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) 4.6109 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) 7.3753 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) 11.5774 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 79.4328 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) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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