Detailed information for compound 1376684

Basic information

Technical information
  • TDR Targets ID: 1376684
  • Name: 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-y l)pyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimeth ylpyridine-3-carboxamide
  • MW: 398.479 | Formula: C20H22N4O3S
  • H donors: 1 H acceptors: 4 LogP: 3.13 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1onc(c1)n1c(C)cc(c1C)C(=O)CSc1nc(C)cc(c1C(=O)N)C
  • InChi: 1S/C20H22N4O3S/c1-10-6-11(2)22-20(18(10)19(21)26)28-9-16(25)15-7-12(3)24(14(15)5)17-8-13(4)27-23-17/h6-8H,9H2,1-5H3,(H2,21,26)
  • InChiKey: UKLJCLLRDXGPDM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-[2,5-dimethyl-1-(5-methylisoxazol-3-yl)pyrrol-3-yl]-2-oxo-ethyl]sulfanyl-4,6-dimethyl-pyridine-3-carboxamide
  • 2-[[2-[2,5-dimethyl-1-(5-methyl-3-isoxazolyl)-3-pyrrolyl]-2-oxoethyl]thio]-4,6-dimethyl-3-pyridinecarboxamide
  • 2-[[2-[2,5-dimethyl-1-(5-methylisoxazol-3-yl)pyrrol-3-yl]-2-keto-ethyl]thio]-4,6-dimethyl-nicotinamide
  • 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxo-ethyl]sulfanyl-4,6-dimethyl-pyridine-3-carboxamide
  • T5544875
  • ZINC08231671

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus wingless-type MMTV integration site family, member 3A Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Mus musculus GLI-Kruppel family member GLI1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Brugia malayi Zinc finger, C2H2 type family protein Get druggable targets OG5_130785 All targets in OG5_130785
Echinococcus granulosus zinc finger transcription factor gli2 Get druggable targets OG5_130785 All targets in OG5_130785
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis zinc finger transcription factor gli2 Get druggable targets OG5_130785 All targets in OG5_130785
Loa Loa (eye worm) zinc finger protein Get druggable targets OG5_130785 All targets in OG5_130785
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Wnt-2 protein precursor wingless-type MMTV integration site family, member 3A 352 aa 355 aa 39.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi mbt repeat family protein 0.0058 0.0429 0.0429
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.0429 0.0429
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.0429 0.0429
Loa Loa (eye worm) MBCTL1 0.0066 0.0671 0.0252
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0671 0.0671
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0671 0.0721
Loa Loa (eye worm) zinc finger protein 0.0373 1 1
Brugia malayi mbt repeat family protein 0.0058 0.0429 0.0429
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0671 0.0671
Schistosoma mansoni hypothetical protein 0.035 0.9294 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.5562 0.5562
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.0429 0.0462
Echinococcus multilocularis zinc finger transcription factor gli2 0.0373 1 1
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0429 0.0462
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0.0429 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus granulosus zinc finger transcription factor gli2 0.0373 1 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0671 0.0671
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.0429 0.0429
Loa Loa (eye worm) hypothetical protein 0.0066 0.0671 0.0252
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0671 0.0671
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0429 0.0429
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.5562 0.5562
Onchocerca volvulus 0.0058 0.0429 0.5
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0671 0.0671
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0429 0.0462

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 1.8 uM PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 4.78 uM PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 2.0596 uM PubChem BioAssay. Nrf2 qHTS screen for inhibitors: Nrf2 A549 ARE-Fluc Confirmation Assay for Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.3109 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) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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