Detailed information for compound 261300

Basic information

Technical information
  • TDR Targets ID: 261300
  • Name: 2-(diethylamino)-5-methylthieno[2,3-d][1,3]ox azin-4-one
  • MW: 238.306 | Formula: C11H14N2O2S
  • H donors: 0 H acceptors: 1 LogP: 2.39 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1oc(=O)c2c(n1)scc2C)CC
  • InChi: 1S/C11H14N2O2S/c1-4-13(5-2)11-12-9-8(10(14)15-11)7(3)6-16-9/h6H,4-5H2,1-3H3
  • InChiKey: GDEMQONFUDCKJA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(diethylamino)-5-methyl-thieno[2,3-d][1,3]oxazin-4-one
  • 2-(diethylamino)-5-methyl-4-thieno[2,3-d][1,3]oxazinone
  • 2-diethylamino-5-methylthieno[2,3-d][1,3]oxazin-4-one
  • 2-diethylamino-5-methyl-thieno[2,3-d][1,3]oxazin-4-one
  • 2-diethylamino-5-methyl-4-thieno[2,3-d][1,3]oxazinone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens elastase, neutrophil expressed Starlite/ChEMBL References
Bos taurus Cholesterol esterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Cholesterol esterase   597 aa 555 aa 27.4 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Cholesterol esterase   597 aa 657 aa 23.7 %
Echinococcus multilocularis BC026374 protein (S09 family) Cholesterol esterase   597 aa 643 aa 26.0 %
Loa Loa (eye worm) hypothetical protein Cholesterol esterase   597 aa 478 aa 24.9 %
Onchocerca volvulus Cholesterol esterase   597 aa 495 aa 27.7 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Cholesterol esterase   597 aa 540 aa 30.6 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Cholesterol esterase   597 aa 570 aa 28.4 %
Echinococcus granulosus BC026374 protein S09 family Cholesterol esterase   597 aa 664 aa 25.9 %
Loa Loa (eye worm) acetylcholinesterase 1 Cholesterol esterase   597 aa 561 aa 31.2 %
Echinococcus granulosus transmembrane protease serine 3 elastase, neutrophil expressed 267 aa 236 aa 27.5 %
Echinococcus granulosus acetylcholinesterase Cholesterol esterase   597 aa 511 aa 32.5 %
Loa Loa (eye worm) hypothetical protein Cholesterol esterase   597 aa 550 aa 27.5 %
Echinococcus multilocularis acetylcholinesterase Cholesterol esterase   597 aa 517 aa 32.7 %
Schistosoma mansoni gliotactin Cholesterol esterase   597 aa 581 aa 30.1 %
Echinococcus multilocularis acetylcholinesterase Cholesterol esterase   597 aa 663 aa 28.2 %
Echinococcus granulosus acetylcholinesterase Cholesterol esterase   597 aa 645 aa 28.1 %
Brugia malayi Carboxylesterase family protein Cholesterol esterase   597 aa 546 aa 26.7 %
Onchocerca volvulus Putative nuclear protein Cholesterol esterase   597 aa 557 aa 30.2 %
Brugia malayi Carboxylesterase family protein Cholesterol esterase   597 aa 481 aa 24.3 %
Onchocerca volvulus Cholesterol esterase   597 aa 587 aa 25.6 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Cholesterol esterase   597 aa 536 aa 27.1 %
Brugia malayi Carboxylesterase family protein Cholesterol esterase   597 aa 545 aa 27.5 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Cholesterol esterase   597 aa 607 aa 28.2 %
Brugia malayi Carboxylesterase family protein Cholesterol esterase   597 aa 554 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0021 0.5 0.5
Echinococcus granulosus neuroligin 0.0021 0.5 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0021 0.5 0.5
Loa Loa (eye worm) carboxylesterase 0.0021 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0021 0.5 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0021 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.0021 0.5 0.5
Echinococcus granulosus carboxylesterase 5A 0.0021 0.5 0.5
Schistosoma mansoni gliotactin 0.0021 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0021 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0021 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.5 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0021 0.5 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0021 0.5 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0021 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.0021 0.5 0.5
Schistosoma mansoni acetylcholinesterase 0.0021 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.0021 0.5 0.5
Onchocerca volvulus 0.0021 0.5 0.5
Onchocerca volvulus 0.0021 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0021 0.5 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0021 0.5 0.5
Echinococcus multilocularis neuroligin 0.0021 0.5 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0021 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0021 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.0021 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0021 0.5 0.5
Onchocerca volvulus 0.0021 0.5 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0021 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0021 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.5 0.5
Onchocerca volvulus 0.0021 0.5 0.5
Loa Loa (eye worm) carboxylesterase 0.0021 0.5 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0021 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0021 0.5 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0021 0.5 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0021 0.5 0.5
Brugia malayi hypothetical protein 0.0021 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.0021 0.5 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0021 0.5 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0021 0.5 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0021 0.5 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0021 0.5 0.5
Loa Loa (eye worm) carboxylesterase 0.0021 0.5 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0021 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 50 uM Inhibitory activity AChE from Electrophorus electricus using ATCh substrate and DTNB by spectrophotometry ChEMBL. 16366609
IC50 (binding) > 50 uM Inhibitory activity AChE from Electrophorus electricus using ATCh substrate and DTNB by spectrophotometry ChEMBL. 16366609
K (ADMET) = 0.073 M-1 s-1 The alkaline hydrolysis second order rate constant(K OH) of the compound ChEMBL. 10639285
Kd (binding) = 5.5 uM Inhibitory activity of the compound was tested against human leukocyte elastase ChEMBL. 10639285
Kd (binding) = 5.5 uM Inhibitory activity of the compound was tested against human leukocyte elastase ChEMBL. 10639285
Ki (binding) = -6.35 Inhibitory activity of the compound was tested against human leukocyte elastase ChEMBL. 10639285
Ki (binding) = 450 nM Inhibitory activity of the compound was tested against human leukocyte elastase ChEMBL. 10639285
Ki (binding) = 450 nM Inhibitory activity of the compound was tested against human leukocyte elastase ChEMBL. 10639285
Ki (binding) = 15 uM Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry ChEMBL. 16366609
Ki (binding) = 15 uM Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry ChEMBL. 16366609
Koff (binding) = 0.64 s-1 Koff was the deacylation association equilibrium rate constant of the compound of a competitive inhibition human leukocyte elastase(HLE). ChEMBL. 10639285
Kon (binding) = 140 M-1 s-1 Kon was the acylation association equilibrium rate constant of the compound of a competitive inhibition of human leukocyte elastase(HLE). ChEMBL. 10639285
k_off (binding) = 0.64 s-1 Koff was the deacylation association equilibrium rate constant of the compound of a competitive inhibition human leukocyte elastase(HLE). ChEMBL. 10639285
k_on (binding) = 140 M-1 s-1 Kon was the acylation association equilibrium rate constant of the compound of a competitive inhibition of human leukocyte elastase(HLE). ChEMBL. 10639285
Log K (binding) = -1.14 The alkaline hydrolysis second order rate constant(K OH) of the compound taken as log K. ChEMBL. 10639285
Log Ki (binding) = 6.35 Inhibitory activity of the compound was tested against human leukocyte elastase ChEMBL. 10639285

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.