Detailed information for compound 31900

Basic information

Technical information
  • TDR Targets ID: 31900
  • Name: 4-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzox azin-6-yl)furan-2-carbonitrile
  • MW: 284.333 | Formula: C15H12N2O2S
  • H donors: 0 H acceptors: 1 LogP: 3.24 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1occ(c1)c1ccc2c(c1)C(C)(C)OC(=N2)S
  • InChi: 1S/C15H12N2O2S/c1-15(2)12-6-9(10-5-11(7-16)18-8-10)3-4-13(12)17-14(20)19-15/h3-6,8H,1-2H3,(H,17,20)
  • InChiKey: OEVOYVHAFYXKNX-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)furan-2-carbonitrile
  • 4-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)-2-furancarbonitrile
  • 4-(4,4-dimethyl-2-thioxo-1H-3,1-benzoxazin-6-yl)-2-furonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens progesterone receptor 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.0206 1 0.5
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0206 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0206 1 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0206 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0206 1 1
Mycobacterium tuberculosis Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0071 0.0008 0.5
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0206 1 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0206 1 0.5
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0206 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0206 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0206 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0135 0.4737 0.4737
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0206 1 1
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.0206 1 0.5
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0206 1 0.5
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.0206 1 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0206 1 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0206 1 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0206 1 0.5
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0206 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0206 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0206 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0206 1 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0206 1 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.0206 1 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0206 1 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0142 0.5272 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0206 1 0.5
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0142 0.5272 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0206 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0135 0.4737 0.4737
Mycobacterium leprae Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0071 0.0008 0.5
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0206 1 1
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0206 1 0.5
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0206 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0206 1 1
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.0206 1 0.5
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0206 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0206 1 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0206 1 0.5
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0206 1 1
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.0206 1 0.5
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.0206 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1.2 nM Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line. ChEMBL. 12657271
EC50 (functional) = 1.2 nM Effective concentration against alkaline phosphatase activity in human T47D breast carcinoma cell line ChEMBL. 16078826
EC50 (functional) = 1.2 nM Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line. ChEMBL. 12657271
EC50 (functional) = 1.2 nM Effective concentration against alkaline phosphatase activity in human T47D breast carcinoma cell line ChEMBL. 16078826

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16078826

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.