Detailed information for compound 1499373

Basic information

Technical information
  • TDR Targets ID: 1499373
  • Name: N-[(4-methoxyphenyl)methyl]-4-[5-methyl-4-(ph enylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
  • MW: 444.545 | Formula: C26H24N2O3S
  • H donors: 1 H acceptors: 2 LogP: 5.18 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CNC(=O)c1ccc(cc1)c1oc(c(n1)CSc1ccccc1)C
  • InChi: 1S/C26H24N2O3S/c1-18-24(17-32-23-6-4-3-5-7-23)28-26(31-18)21-12-10-20(11-13-21)25(29)27-16-19-8-14-22(30-2)15-9-19/h3-15H,16-17H2,1-2H3,(H,27,29)
  • InChiKey: RXSBAZWAFNGZQU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(4-methoxyphenyl)methyl]-4-[5-methyl-4-(phenylsulfanylmethyl)oxazol-2-yl]benzamide
  • N-[(4-methoxyphenyl)methyl]-4-[5-methyl-4-[(phenylthio)methyl]-2-oxazolyl]benzamide
  • N-(4-methoxybenzyl)-4-[5-methyl-4-[(phenylthio)methyl]oxazol-2-yl]benzamide
  • E776-0294
  • NCGC00125361-01

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
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.2586 0.3781
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0097 0.3986 0.8342
Echinococcus granulosus thioredoxin glutathione reductase 0.0042 0.0713 0.0617
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0097 0.3986 0.8342
Brugia malayi RNA binding protein 0.0074 0.2586 0.3781
Plasmodium vivax glutathione reductase, putative 0.0042 0.0713 0.5
Loa Loa (eye worm) hypothetical protein 0.0136 0.6322 0.9245
Entamoeba histolytica hypothetical protein 0.0032 0.0103 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0045 0.0852 0.1246
Brugia malayi hypothetical protein 0.0032 0.0103 0.015
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.6838 1
Plasmodium falciparum glutathione reductase 0.0042 0.0713 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0108 0.4636 1
Brugia malayi MH2 domain containing protein 0.0144 0.6838 1
Brugia malayi Thioredoxin reductase 0.0042 0.0713 0.1043
Mycobacterium tuberculosis Probable reductase 0.0097 0.3986 0.8342
Schistosoma mansoni hypothetical protein 0.0197 1 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.2586 0.2586
Trypanosoma cruzi trypanothione reductase, putative 0.0042 0.0713 0.5
Schistosoma mansoni tar DNA-binding protein 0.0074 0.2586 0.2586
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0108 0.4636 1
Loa Loa (eye worm) RNA binding protein 0.0074 0.2586 0.3781
Onchocerca volvulus 0.0136 0.6322 0.5
Echinococcus granulosus tar DNA binding protein 0.0074 0.2586 0.2509
Schistosoma mansoni hypothetical protein 0.0032 0.0103 0.0103
Brugia malayi glutathione reductase 0.0042 0.0713 0.1043
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.2586 0.3781
Entamoeba histolytica hypothetical protein 0.0032 0.0103 0.5
Loa Loa (eye worm) glutathione reductase 0.0042 0.0713 0.1043
Echinococcus multilocularis geminin 0.0197 1 1
Brugia malayi hypothetical protein 0.0136 0.6322 0.9245
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0097 0.3986 0.8342
Entamoeba histolytica hypothetical protein 0.0032 0.0103 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0032 0.0103 0.0103
Echinococcus multilocularis thioredoxin glutathione reductase 0.0042 0.0713 0.0617
Schistosoma mansoni hypothetical protein 0.0197 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0045 0.0852 0.1246
Mycobacterium tuberculosis Probable dehydrogenase 0.0097 0.3986 0.8342
Mycobacterium tuberculosis Probable oxidoreductase 0.0108 0.4636 1
Trypanosoma brucei trypanothione reductase 0.0042 0.0713 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0042 0.0713 0.5
Loa Loa (eye worm) TAR-binding protein 0.0074 0.2586 0.3781
Plasmodium falciparum thioredoxin reductase 0.0042 0.0713 0.5
Brugia malayi TAR-binding protein 0.0074 0.2586 0.3781
Toxoplasma gondii thioredoxin reductase 0.0042 0.0713 0.5
Entamoeba histolytica hypothetical protein 0.0032 0.0103 0.5
Schistosoma mansoni tar DNA-binding protein 0.0074 0.2586 0.2586
Schistosoma mansoni tar DNA-binding protein 0.0074 0.2586 0.2586
Schistosoma mansoni tar DNA-binding protein 0.0074 0.2586 0.2586
Echinococcus multilocularis tar DNA binding protein 0.0074 0.2586 0.2509
Loa Loa (eye worm) thioredoxin reductase 0.0042 0.0713 0.1043
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.6838 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0097 0.3986 0.8342
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0045 0.0852 0.1246
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0108 0.4636 1
Leishmania major trypanothione reductase 0.0042 0.0713 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.0852 0.1246

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 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) 12.5893 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) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 79.4328 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
Homo sapiens 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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