Detailed information for compound 216554

Basic information

Technical information
  • TDR Targets ID: 216554
  • Name: 2-[[(6R,7S)-7-methoxy-3-[(2-methyl-5,6-dioxo- 1H-1,2,4-triazin-3-yl)sulfanylmethyl]-5,5,8-t rioxo-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-e ne-2-carbonyl]-methylamino]acetic acid
  • MW: 489.48 | Formula: C16H19N5O9S2
  • H donors: 2 H acceptors: 8 LogP: -2.45 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@H]1C(=O)N2[C@@H]1S(=O)(=O)CC(=C2C(=O)N(CC(=O)O)C)CSc1nc(=O)c(=O)[nH]n1C
  • InChi: 1S/C16H19N5O9S2/c1-19(4-8(22)23)13(26)9-7(5-31-16-17-11(24)12(25)18-20(16)2)6-32(28,29)15-10(30-3)14(27)21(9)15/h10,15H,4-6H2,1-3H3,(H,18,25)(H,22,23)/t10-,15+/m0/s1
  • InChiKey: JDLWJALWCVADHJ-ZUZCIYMTSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[(6R,7S)-7-methoxy-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-5,5,8-trioxo-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methyl-amino]acetic acid
  • 2-[[[(6R,7S)-7-methoxy-3-[[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)thio]methyl]-5,5,8-trioxo-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-oxomethyl]-methylamino]acetic acid
  • 2-[[(6R,7S)-7-methoxy-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-5,5,8-trioxo-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]carbonyl-methyl-amino]ethanoic acid
  • 2-[[(6R,7S)-3-[[(5,6-diketo-2-methyl-1H-1,2,4-triazin-3-yl)thio]methyl]-5,5,8-triketo-7-methoxy-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methyl-amino]acetic acid
  • 2-[[(6R,7S)-7-methoxy-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-5,5,8-trioxo5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.1763 0.6767 1
Mycobacterium leprae Probable transmembrane transport protein 0.0275 0.0787 0.1219
Leishmania major carbonic anhydrase-like protein 0.2568 1 1
Echinococcus granulosus carbonic anhydrase 0.1093 0.4075 0.4068
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2568 1 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2568 1 1
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1132 0.4232 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0082 0.0013 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2568 1 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2568 1 1
Loa Loa (eye worm) hypothetical protein 0.247 0.9606 0.9335
Echinococcus granulosus carbonic anhydrase II 0.2568 1 1
Mycobacterium ulcerans carbonic anhydrase 0.1685 0.6453 0.9536
Toxoplasma gondii hypothetical protein 0.1093 0.4075 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.1054 0.3918 0.9256
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0082 0.0013 0.5
Schistosoma mansoni carbonic anhydrase 0.1685 0.6453 0.4014
Trichomonas vaginalis conserved hypothetical protein 0.1763 0.6767 1
Echinococcus multilocularis carbonic anhydrase II 0.2568 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2568 1 1
Onchocerca volvulus Putative sulfate transporter 0.0238 0.0639 1
Echinococcus granulosus carbonic anhydrase 0.1093 0.4075 0.4068
Mycobacterium ulcerans carbonic anhydrase 0.1763 0.6767 1
Echinococcus granulosus carbonic anhydrase 0.1093 0.4075 0.4068
Onchocerca volvulus 0.0238 0.0639 1
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0906 0.3322 0.7843
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0275 0.0787 0.1835
Trypanosoma brucei carbonic anhydrase-like protein 0.2568 1 0.5
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1685 0.6453 1
Plasmodium falciparum carbonic anhydrase 0.1093 0.4075 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.2568 1 1
Entamoeba histolytica carbonic anhydrase, putative 0.1685 0.6453 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2568 1 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 10 ug Inhibitory activity against Human Leukocyte Elastase by Lung Hemorrhage assay ( at 30 min) ChEMBL. 1433188
ED50 (functional) = 400 ug Inhibitory activity against Human Leukocyte Elastase by Lung Hemorrhage assay(Effective dose at 15 microg) ChEMBL. 1433188
Inhibition (functional) = 37 % Compound was evaluated in vivo for inhibition of HLE-induced hemorrhage in hamster lung at 200 microg 4 hr after administration prior to HLE ChEMBL. 1433188
Inhibition (functional) = 56 % Compound was evaluated in vivo for inhibition of HLE-induced hemorrhage in hamster lung at 10 ug 30 min after administration prior to HLE ChEMBL. 1433188
Inhibition (functional) = 64 % Compound was evaluated in vivo for inhibition of HLE-induced hemorrhage in hamster lung at 200 microg 3h after administration prior to HLE ChEMBL. 1433188
Inhibition (functional) = 82 % Inhibitory activity against Human Leukocyte Elastase by Lung Hemorrhage assay (at 250 ug/animal) ChEMBL. 1433188
Inhibition (functional) = 86 % Inhibitory activity against Human Leukocyte Elastase by Lung Hemorrhage assay ChEMBL. 1433188
Inhibition (functional) = 90 % Compound was evaluated in vivo for inhibition of HLE-induced hemorrhage in hamster lung at 200 microg 2 hr after administration prior to HLE ChEMBL. 1433188
Inhibition (functional) = 94 % Compound was evaluated in vivo for inhibition of HLE-induced hemorrhage in hamster lung at 30 ug 30 min after administration prior to HLE ChEMBL. 1433188
Inhibition (functional) = 94 % Compound was evaluated in vivo for inhibition of HLE-induced hemorrhage in hamster lung at 200 microg 1 hr after administration prior to HLE ChEMBL. 1433188
Inhibition (functional) = 98 % Compound was evaluated in vivo for inhibition of HLE-induced hemorrhage in hamster lung at 100 microg 30 min after administration prior to HLE ChEMBL. 1433188
k obs / 1 (binding) = 6200 M-1 s-1 In vitro inhibitory activity against human leukocyte elastase ChEMBL. 1433188
k obs / 1 (binding) = 6200 M-1 s-1 In vitro inhibitory activity against human leukocyte elastase ChEMBL. 1433188
T1/2 (ADMET) = 22 hr Half-life value of the compound. ChEMBL. 1433188
T50 (functional) = 180 min Inhibitory activity against Human Leukocyte Elastase by Lung Hemorrhage assay (at 200 ug/animal) ChEMBL. 1433188

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

1 literature reference was collected for this gene.

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