Detailed information for compound 1584368

Basic information

Technical information
  • TDR Targets ID: 1584368
  • Name: 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thio phen-2-ylmethyl)acetamide
  • MW: 330.401 | Formula: C17H18N2O3S
  • H donors: 1 H acceptors: 2 LogP: 2.54 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1Oc2ccccc2N(C1=O)CC(=O)NCc1cccs1
  • InChi: 1S/C17H18N2O3S/c1-2-14-17(21)19(13-7-3-4-8-15(13)22-14)11-16(20)18-10-12-6-5-9-23-12/h3-9,14H,2,10-11H2,1H3,(H,18,20)
  • InChiKey: QBNCZFGIBWITBN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-thienylmethyl)acetamide
  • 2-(2-ethyl-3-keto-1,4-benzoxazin-4-yl)-N-(2-thienylmethyl)acetamide
  • 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)ethanamide
  • BAS 06912415
  • EU-0030945
  • MLS000856716
  • SMR000278661

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica type A flavoprotein, putative 0.0023 0 0.5
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.006 0.3033 0.5
Chlamydia trachomatis sulfite reductase 0.0037 0.1154 0.5
Brugia malayi FAD binding domain containing protein 0.006 0.3033 0.3033
Giardia lamblia Nitric oxide synthase, inducible 0.0053 0.2474 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.006 0.3033 0.3033
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.006 0.3033 1
Toxoplasma gondii flavodoxin domain-containing protein 0.003 0.0558 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.006 0.3033 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.006 0.3033 1
Treponema pallidum flavodoxin 0.0023 0 0.5
Schistosoma mansoni cytochrome P450 reductase 0.006 0.3033 1
Leishmania major p450 reductase, putative 0.006 0.3033 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.003 0.0596 0.0151
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.006 0.3033 1
Entamoeba histolytica type A flavoprotein, putative 0.0023 0 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.006 0.3033 1
Giardia lamblia Hypothetical protein 0.0053 0.2474 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.006 0.3033 1
Brugia malayi flavodoxin family protein 0.006 0.3033 0.3033
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.006 0.3033 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.006 0.3033 1
Plasmodium vivax flavodoxin domain containing protein 0.0053 0.2474 0.8159
Toxoplasma gondii flavodoxin domain-containing protein 0.003 0.0558 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.006 0.3033 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.006 0.3033 1
Trichomonas vaginalis sulfite reductase, putative 0.006 0.3033 1
Loa Loa (eye worm) hypothetical protein 0.006 0.3033 0.3033
Leishmania major cytochrome P450 reductase, putative 0.0053 0.2474 0.8159
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0053 0.2474 0.8159
Entamoeba histolytica type A flavoprotein, putative 0.0023 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0023 0 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0037 0.1154 0.1154
Trypanosoma cruzi p450 reductase, putative 0.006 0.3033 1
Entamoeba histolytica type A flavoprotein, putative 0.0023 0 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0037 0.1154 0.2407
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.006 0.3033 1
Brugia malayi FAD binding domain containing protein 0.0037 0.1154 0.1154
Trypanosoma cruzi cytochrome P450 reductase, putative 0.006 0.3033 1
Plasmodium falciparum nitric oxide synthase, putative 0.006 0.3033 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.006 0.3033 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.3323 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) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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