Detailed information for compound 32089

Basic information

Technical information
  • TDR Targets ID: 32089
  • Name: 6-(2-chlorophenyl)-4,4-dimethyl-1H-3,1-benzox azine-2-thione
  • MW: 303.806 | Formula: C16H14ClNOS
  • H donors: 0 H acceptors: 0 LogP: 4.75 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: SC1=Nc2ccc(cc2C(O1)(C)C)c1ccccc1Cl
  • InChi: 1S/C16H14ClNOS/c1-16(2)12-9-10(11-5-3-4-6-13(11)17)7-8-14(12)18-15(20)19-16/h3-9H,1-2H3,(H,18,20)
  • InChiKey: IUJHXSNSAUOSSH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0872 1 1
Echinococcus granulosus Protein patched homolog 1 0.0359 0.4054 0.4054
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0872 1 1
Schistosoma mansoni patched 1 0.0359 0.4054 0.4054
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0409 0.4635 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0872 1 1
Onchocerca volvulus 0.0009 0 0.5
Echinococcus multilocularis kinase protein 0.0194 0.2143 0.2143
Echinococcus granulosus 3'partial|mitogen activated protein kinase kinase kinase 0.0194 0.2143 0.2143
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0197 0.2173 0.2173
Brugia malayi CHE-14 protein 0.0359 0.4054 0.4054
Trichomonas vaginalis conserved hypothetical protein 0.0359 0.4054 0.8313
Echinococcus granulosus dual specificity mitogen activated protein 0.0163 0.1781 0.1781
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0197 0.2173 0.2173
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0409 0.4635 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0359 0.4054 0.4054
Echinococcus multilocularis dual specificity mitogen activated protein 0.0163 0.1781 0.1781
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0409 0.4635 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0112 0.1193 0.1193
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0112 0.1193 0.1193
Echinococcus granulosus 5'partial|3'partial|mitogen activated protein kinase kinase kinase 0.0194 0.2143 0.2143
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0359 0.4054 0.4054
Trichomonas vaginalis STE family protein kinase 0.0163 0.1781 0.1709
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 0.0163 0.1781 0.1781
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0872 1 1
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase 0.0163 0.1781 0.1781
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0872 1 1
Loa Loa (eye worm) hypothetical protein 0.0872 1 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0872 1 0.5
Schistosoma mansoni protein kinase 0.0163 0.1781 0.1781
Echinococcus multilocularis Niemann Pick C1 protein 0.0359 0.4054 0.4054
Giardia lamblia Kinase, STE STE20 0.0163 0.1781 0.1709
Onchocerca volvulus Bile acid receptor homolog 0.0009 0 0.5
Echinococcus multilocularis protein dispatched 1 0.0359 0.4054 0.4054
Echinococcus granulosus sterol regulatory element binding protein 0.0359 0.4054 0.4054
Loa Loa (eye worm) hypothetical protein 0.0359 0.4054 0.4054
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0112 0.1193 0.5
Trypanosoma brucei mitogen-activated protein kinase kinase 5 0.0163 0.1781 0.0668
Echinococcus multilocularis mitogen activated protein kinase 0.0112 0.1193 0.1193
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 0.0163 0.1781 0.0668
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0359 0.4054 0.4054
Onchocerca volvulus Protein ultraspiracle homolog 0.0009 0 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0359 0.4054 0.4054
Trichomonas vaginalis STE family protein kinase 0.0163 0.1781 0.1709
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0409 0.4635 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0872 1 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 7 0.0194 0.2143 0.2143
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0009 0 0.5
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 0.0163 0.1781 0.0668
Trichomonas vaginalis STE family protein kinase 0.0163 0.1781 0.1709
Brugia malayi MAP kinase sur-1 0.0112 0.1193 0.1193
Loa Loa (eye worm) TKL/MLK/TAK1 protein kinase 0.0197 0.2173 0.2173
Echinococcus granulosus mitogen activated protein kinase 3 0.0112 0.1193 0.1193
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0872 1 1
Echinococcus multilocularis kinase protein 0.0194 0.2143 0.2143
Schistosoma mansoni serine/threonine protein kinase 0.0112 0.1193 0.1193
Echinococcus multilocularis protein patched 0.0359 0.4054 0.4054
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0194 0.2143 0.2143
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0194 0.2143 0.2143
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0194 0.2143 0.2143
Brugia malayi Protein kinase domain containing protein 0.0197 0.2173 0.2173
Echinococcus granulosus mitogen activated protein kinase 0.0112 0.1193 0.1193

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 49.8 nM Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line. ChEMBL. 12657271
EC50 (functional) = 49.8 nM Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line. ChEMBL. 12657271

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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