Detailed information for compound 1515224

Basic information

Technical information
  • TDR Targets ID: 1515224
  • Name: 3-ethynyl-5H-indazolo[2,3-a][3,1]benzoxazine
  • MW: 246.263 | Formula: C16H10N2O
  • H donors: 0 H acceptors: 1 LogP: 3.35 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#Cc1ccc2c(c1)COc1n2nc2c1cccc2
  • InChi: 1S/C16H10N2O/c1-2-11-7-8-15-12(9-11)10-19-16-13-5-3-4-6-14(13)17-18(15)16/h1,3-9H,10H2
  • InChiKey: UNBMUTBTGXBINN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4884 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4884 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.2386 0.4884
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0541 0.1108
Schistosoma mansoni hypothetical protein 0.0019 0.0541 0.1108
Entamoeba histolytica hypothetical protein 0.0043 0.2386 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3652 0.3652
Loa Loa (eye worm) RNA binding protein 0.0076 0.4884 0.4884
Echinococcus multilocularis GPCR, family 2 0.0019 0.0541 0.1108
Loa Loa (eye worm) hypothetical protein 0.0019 0.0541 0.0541
Schistosoma mansoni hypothetical protein 0.0041 0.2212 0.4529
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4884 0.4884
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.2212 0.2212
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4884 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0541 0.1108
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0541 0.1108
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0541 0.0541
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4884 0.4884
Entamoeba histolytica hypothetical protein 0.0043 0.2386 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.4884 1
Brugia malayi RNA binding protein 0.0076 0.4884 0.4884
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4884 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.2386 0.4884
Loa Loa (eye worm) hypothetical protein 0.0041 0.2212 0.2212
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.2386 0.4884
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0541 0.1108
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4884 1
Schistosoma mansoni hypothetical protein 0.0019 0.0541 0.1108
Echinococcus granulosus GPCR family 2 0.0019 0.0541 0.1108
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4884 0.4884
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3652 0.3652
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0541 0.0541
Entamoeba histolytica hypothetical protein 0.0043 0.2386 1
Loa Loa (eye worm) hypothetical protein 0.006 0.3652 0.3652
Brugia malayi hypothetical protein 0.0043 0.2386 0.2386
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0541 0.0541
Entamoeba histolytica hypothetical protein 0.0043 0.2386 1
Brugia malayi TAR-binding protein 0.0076 0.4884 0.4884
Schistosoma mansoni hypothetical protein 0.0043 0.2386 0.4884
Schistosoma mansoni hypothetical protein 0.0019 0.0541 0.1108
Schistosoma mansoni hypothetical protein 0.0019 0.0541 0.1108
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3652 0.3652
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4884 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.2589 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5119 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3078 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) 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) 11.2202 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) 14.1254 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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