Detailed information for compound 1450643

Basic information

Technical information
  • TDR Targets ID: 1450643
  • Name: 4-(7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazi no[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid
  • MW: 408.43 | Formula: C20H16N4O4S
  • H donors: 1 H acceptors: 6 LogP: 2.29 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nnc2c(n1)OC(c1ccc(cc1)C(=O)O)N(c1c2cccc1)C(=O)C
  • InChi: 1S/C20H16N4O4S/c1-11(25)24-15-6-4-3-5-14(15)16-17(21-20(29-2)23-22-16)28-18(24)12-7-9-13(10-8-12)19(26)27/h3-10,18H,1-2H3,(H,26,27)
  • InChiKey: XZIYGIHBIYCJCD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[7-acetyl-3-(methylthio)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
  • 4-(7-ethanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid
  • MLS000120534
  • SMR000097398

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens caspase 1, apoptosis-related cysteine peptidase Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Echinococcus granulosus caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) RNA binding protein 0.0272 0.5283 0.5283
Schistosoma mansoni tar DNA-binding protein 0.0272 0.5283 0.8176
Brugia malayi Cell death protein 3 precursor 0.0071 0.0508 0.0508
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0149 0.2356 0.446
Echinococcus granulosus caspase 2 0.0071 0.0508 0.0961
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.013 0.0202
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.013 0.0247
Brugia malayi RNA binding protein 0.0272 0.5283 0.5283
Echinococcus multilocularis caspase 2 0.0071 0.0508 0.0961
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Schistosoma mansoni tar DNA-binding protein 0.0272 0.5283 0.8176
Onchocerca volvulus Cell death protein 3 homolog 0.0071 0.0508 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0471 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0149 0.2356 0.446
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0149 0.2356 0.2356
Brugia malayi TAR-binding protein 0.0272 0.5283 0.5283
Schistosoma mansoni hypothetical protein 0.0322 0.6462 1
Brugia malayi RNA recognition motif domain containing protein 0.0272 0.5283 0.5283
Loa Loa (eye worm) hypothetical protein 0.0071 0.0508 0.0508
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.013 0.0202
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0272 0.5283 0.5283
Schistosoma mansoni hypothetical protein 0.0149 0.2356 0.3646
Schistosoma mansoni hypothetical protein 0.0149 0.2356 0.3646
Schistosoma mansoni caspase-7 (C14 family) 0.0071 0.0508 0.0785
Echinococcus multilocularis GPCR, family 2 0.0149 0.2356 0.446
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.013 0.0247
Schistosoma mansoni tar DNA-binding protein 0.0272 0.5283 0.8176
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.013 0.0202
Schistosoma mansoni tar DNA-binding protein 0.0272 0.5283 0.8176
Schistosoma mansoni hypothetical protein 0.0149 0.2356 0.3646
Schistosoma mansoni hypothetical protein 0.0149 0.2356 0.3646
Schistosoma mansoni tar DNA-binding protein 0.0272 0.5283 0.8176
Echinococcus granulosus GPCR family 2 0.0149 0.2356 0.446
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.5417 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0149 0.2356 0.446
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.013 0.013
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0149 0.2356 0.446
Loa Loa (eye worm) TAR-binding protein 0.0272 0.5283 0.5283
Loa Loa (eye worm) latrophilin receptor protein 2 0.0149 0.2356 0.2356
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.013 0.013
Loa Loa (eye worm) hypothetical protein 0.0149 0.2356 0.2356
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.013 0.0247
Brugia malayi latrophilin 2 splice variant baaae 0.0322 0.6462 0.6462
Echinococcus granulosus tar DNA binding protein 0.0272 0.5283 1
Loa Loa (eye worm) hypothetical protein 0.0322 0.6462 0.6462
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.013 0.0247
Brugia malayi Latrophilin receptor protein 2 0.0149 0.2356 0.2356
Echinococcus multilocularis tar DNA binding protein 0.0272 0.5283 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0471 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 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) 18.526 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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