Detailed information for compound 228724

Basic information

Technical information
  • TDR Targets ID: 228724
  • Name: 2-[(3-chlorophenyl)methyl]-4-methyl-1,1-dioxo thieno[3,4-e][1,2,4]thiadiazin-3-one
  • MW: 342.821 | Formula: C13H11ClN2O3S2
  • H donors: 0 H acceptors: 3 LogP: 2.3 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)CN1C(=O)N(C)c2c(S1(=O)=O)csc2
  • InChi: 1S/C13H11ClN2O3S2/c1-15-11-7-20-8-12(11)21(18,19)16(13(15)17)6-9-3-2-4-10(14)5-9/h2-5,7-8H,6H2,1H3
  • InChiKey: UQLKWALTGZUBOV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(3-chlorophenyl)methyl]-4-methyl-1,1-dioxo-thieno[3,4-e][1,2,4]thiadiazin-3-one
  • 2-[(3-chlorophenyl)methyl]-4-methyl-1,1-dioxo-3-thieno[3,4-e][1,2,4]thiadiazinone
  • 2-(3-chlorobenzyl)-1,1-diketo-4-methyl-thieno[3,4-e][1,2,4]thiadiazin-3-one
  • 214916-31-1
  • 2-((3-Chlorophenyl)methyl)-4-methylthiopheno(3,4-e)1,2,4-thiadiazaperhydroine-1,1,3-trione
  • 2H-Thieno(3,4-e)-1,2,4-thiadiazin-3(4H)-one, 2-((3-chlorophenyl)methyl)-4-methyl-, 1,1-dioxide
  • 2H-Thieno[3,4-e]-1,2,4-thiadiazin-3(4H)-one, 2-[(3-chlorophenyl)methyl]-4-methyl-, 1,1-dioxide
  • AIDS-072150
  • AIDS072150
  • 2-[(3-Chlorophenyl)methyl]-4-methylthiopheno[3,4-e]1,2,4-thiadiazaperhydroine-1,1,3-trione

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 AGC family protein kinase 0.004 0.0031 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0121 0.2982 0.7406
Trichomonas vaginalis AGC family protein kinase 0.004 0.0031 1
Brugia malayi protein kinase C II. 0.0121 0.2982 0.7046
Trypanosoma brucei rac serine-threonine kinase, putative 0.004 0.0031 0.5
Echinococcus multilocularis serine:threonine protein kinase N2 0.0088 0.1788 0.3136
Brugia malayi Protein kinase c protein 2 0.0155 0.4218 1
Echinococcus multilocularis protein kinase c epsilon type 0.0121 0.2982 0.5268
Echinococcus multilocularis protein kinase c iota type 0.0068 0.1053 0.1824
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0127 0.3197 0.7946
Schistosoma mansoni atypical protein kinase C 0.0068 0.1053 0.1025
Toxoplasma gondii AGC kinase 0.004 0.0031 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0121 0.2982 0.296
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0121 0.2993 0.5288
Trichomonas vaginalis AGC family protein kinase 0.004 0.0031 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0049 0.0374 1
Trichomonas vaginalis AGC family protein kinase 0.004 0.0031 1
Echinococcus granulosus Protein kinase C brain isozyme 0.0194 0.5632 1
Trichomonas vaginalis AGC family protein kinase 0.004 0.0031 1
Trichomonas vaginalis AGC family protein kinase 0.004 0.0031 1
Schistosoma mansoni serine/threonine protein kinase 0.0194 0.5632 0.5619
Trichomonas vaginalis AGC family protein kinase 0.004 0.0031 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.2099 0.519
Loa Loa (eye worm) hypothetical protein 0.0097 0.2099 0.519
Trichomonas vaginalis AGC family protein kinase 0.004 0.0031 1
Echinococcus granulosus protein kinase c iota type 0.0068 0.1053 0.1824
Loa Loa (eye worm) hypothetical protein 0.0097 0.2099 0.519
Echinococcus granulosus protein kinase C gamma type 0.0166 0.4611 0.8176
Trichomonas vaginalis AGC family protein kinase 0.004 0.0031 1
Onchocerca volvulus 0.0097 0.2099 0.5
Loa Loa (eye worm) hypothetical protein 0.0125 0.3121 0.7755
Trichomonas vaginalis AGC family protein kinase 0.004 0.0031 1
Echinococcus granulosus protein kinase c epsilon type 0.0121 0.2982 0.5268
Loa Loa (eye worm) hypothetical protein 0.0121 0.2993 0.7435
Echinococcus multilocularis RNA directed DNA polymerase 0.0121 0.2993 0.5288
Loa Loa (eye worm) hypothetical protein 0.0137 0.3544 0.8818
Echinococcus granulosus RNA directed DNA polymerase 0.0121 0.2993 0.5288
Trichomonas vaginalis AGC family protein kinase 0.004 0.0031 1
Echinococcus granulosus serine:threonine protein kinase N2 0.0049 0.0374 0.0612
Loa Loa (eye worm) hypothetical protein 0.015 0.4015 1
Schistosoma mansoni serine/threonine protein kinase 0.0194 0.5632 0.5619
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0194 0.5632 1
Echinococcus multilocularis serine threonine protein kinase 0.0166 0.4611 0.8176

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 729 uM Dose required to reduce the viability of mock-infected cells by 50%, determined by MTT method. ChEMBL. 9767646
CC50 (functional) > 729 uM Dose required to reduce the viability of mock-infected cells by 50%, determined by MTT method. ChEMBL. 9767646
EC50 (functional) = 7.6 uM Dose required to achieve 50% protection of MT-4 cells from HIV-1(IIIB) induced cytopathogenicity, determined by MIT method. ChEMBL. 9767646
EC50 (functional) = 7.6 uM Dose required to achieve 50% protection of MT-4 cells from HIV-1(IIIB) induced cytopathogenicity, determined by MIT method. ChEMBL. 9767646
SI (functional) > 96 Selectivity index was measured as the ratio of CC50(HIV-1) to that of EC50(HIV-1); SI Selectivity Index ChEMBL. 9767646

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 9767646

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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