Detailed information for compound 1608408

Basic information

Technical information
  • TDR Targets ID: 1608408
  • Name: 1-[4,4-dimethyl-2-(trichloromethyl)-2H-3,1-be nzoxazin-1-yl]ethanone
  • MW: 322.615 | Formula: C13H14Cl3NO2
  • H donors: 0 H acceptors: 1 LogP: 3.31 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N1c2ccccc2C(OC1C(Cl)(Cl)Cl)(C)C
  • InChi: 1S/C13H14Cl3NO2/c1-8(18)17-10-7-5-4-6-9(10)12(2,3)19-11(17)13(14,15)16/h4-7,11H,1-3H3
  • InChiKey: OEFAUGUOGQAXKE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-Acetyl-4,4-dimethyl-2-(trichloromethyl)-1,4-dihydro-2H-3,1-benzoxazine
  • Ethanone, 1-(2-trichloromethyl)-4,4-dimethyl-1,4-dihydro-2H-1,3-benzoxazin-1-yl)-
  • NSC705940
  • NCI60_037751

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
Brugia malayi Temporarily assigned gene name protein 59 0.1086 0.2895 0.2895
Trichomonas vaginalis PIKK family atypical protein kinase 0.0106 0.0217 0.4963
Schistosoma mansoni hypothetical protein 0.1086 0.2895 0.2895
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0038 0.003 0.039
Trichomonas vaginalis PIKK family atypical protein kinase 0.0134 0.0292 0.684
Schistosoma mansoni vam6/vps39 related 0.1086 0.2895 0.2895
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.3672 0.9964 1
Echinococcus granulosus tumor protein p63 0.0677 0.1778 0.1784
Echinococcus granulosus serine protein kinase ATM 0.0034 0.002 0.002
Trichomonas vaginalis PIKK family atypical protein kinase 0.0097 0.0192 0.4327
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.003 0.0266
Loa Loa (eye worm) hypothetical protein 0.0034 0.0019 0.0019
Schistosoma mansoni fkbp-rapamycin associated protein 0.0034 0.002 0.002
Brugia malayi hypothetical protein 0.1086 0.2895 0.2895
Trichomonas vaginalis PIKK family atypical protein kinase 0.0134 0.0292 0.684
Trypanosoma cruzi target of rapamycin kinase 3 0.0143 0.0318 0.1038
Trichomonas vaginalis PIKK family atypical protein kinase 0.0134 0.0292 0.684
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.1086 0.2895 0.2895
Schistosoma mansoni protein kinase 0.1099 0.2931 0.2931
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.018 0.0418 0.1386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0048 0.0058 0.0976
Trichomonas vaginalis PIKK family atypical protein kinase 0.0134 0.0292 0.684
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.006 0.0091 0.025
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0034 0.002 0.002
Echinococcus multilocularis tumor protein p63 0.0677 0.1778 0.1907
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.006 0.0091 0.025
Echinococcus multilocularis serine protein kinase ATM 0.0034 0.002 0.0021
Giardia lamblia GTOR 0.018 0.0418 0.5
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0075 0.0131 0.0387
Echinococcus multilocularis mothers against decapentaplegic 5 0.0032 0.0015 0.0016
Onchocerca volvulus 0.0099 0.0198 0.0682
Schistosoma mansoni smad1 5 8 and 0.0032 0.0015 0.0015
Echinococcus granulosus protein kinase 0.26 0.7032 0.7057
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.1099 0.2931 0.3144
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.018 0.0418 0.1386
Schistosoma mansoni hypothetical protein 0.0034 0.0019 0.0019
Schistosoma mansoni Smad4 0.0032 0.0015 0.0015
Echinococcus granulosus serine:threonine protein kinase mig 15 0.3672 0.9964 1
Echinococcus granulosus Vam6:Vps39 protein 0.1086 0.2895 0.2905
Brugia malayi hypothetical protein 0.0142 0.0315 0.0315
Trichomonas vaginalis PIKK family atypical protein kinase 0.0097 0.0192 0.4316
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0034 0.002 0.002
Brugia malayi MH2 domain containing protein 0.0032 0.0015 0.0015
Schistosoma mansoni hypothetical protein 0.0142 0.0315 0.0315
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.1099 0.2931 0.2942
Loa Loa (eye worm) Smad1 0.0032 0.0015 0.0015
Brugia malayi TAR-binding protein 0.0065 0.0105 0.0105
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0062 0.0062
Schistosoma mansoni smad1 5 8 and 0.0032 0.0015 0.0015
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1086 0.2895 1
Brugia malayi MH2 domain containing protein 0.0032 0.0015 0.0015
Schistosoma mansoni smad 0.0032 0.0015 0.0015
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.26 0.7032 0.7057
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.018 0.0418 0.1386
Schistosoma mansoni cellular tumor antigen P53 0.0099 0.0198 0.0198
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0105 0.0105
Entamoeba histolytica hypothetical protein 0.0142 0.0315 0.7413
Brugia malayi MH1 domain containing protein 0.0032 0.0015 0.0015
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.0091 0.1803
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.018 0.0418 1
Loa Loa (eye worm) transcription factor SMAD2 0.0476 0.1227 0.1232
Schistosoma mansoni serine/threonine protein kinase 0.1099 0.2931 0.2931
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0143 0.0318 0.1038
Trichomonas vaginalis PIKK family atypical protein kinase 0.0107 0.022 0.5037
Trichomonas vaginalis PIKK family atypical protein kinase 0.0097 0.0192 0.4327
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0105 0.0105
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.018 0.0418 1
Echinococcus granulosus GTPase activating Rap:RanGAP domain 3 0.1086 0.2895 0.2905
Trichomonas vaginalis PIKK family atypical protein kinase 0.0107 0.022 0.5037
Schistosoma mansoni transcription factor LCR-F1 0.0142 0.0315 0.0315
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.0091 0.1803
Echinococcus multilocularis GTPase activating Rap:RanGAP domain 3 0.1086 0.2895 0.3105
Trypanosoma brucei Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1086 0.2895 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0134 0.0292 0.684
Trichomonas vaginalis PIKK family atypical protein kinase 0.0154 0.0346 0.8197
Trichomonas vaginalis PIKK family atypical protein kinase 0.0143 0.0318 0.7477
Entamoeba histolytica hypothetical protein 0.0142 0.0315 0.7413
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0142 0.0315 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0097 0.0192 0.4327
Brugia malayi Protein kinase domain containing protein 0.1099 0.2931 0.2931
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.006 0.0091 0.025
Echinococcus multilocularis microtubule associated protein 2 0.3438 0.9324 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0143 0.0318 0.7477
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0034 0.002 0.0021
Trichomonas vaginalis PIKK family atypical protein kinase 0.0143 0.0318 0.7477
Echinococcus granulosus TGF beta signal transducer SmadC 0.0032 0.0015 0.0015
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.018 0.0418 1
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.1099 0.2931 0.2942
Schistosoma mansoni smad1 5 8 and 0.0032 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0034 0.002 0.002
Loa Loa (eye worm) TAR-binding protein 0.0065 0.0105 0.0106
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.1099 0.2931 0.2942
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.018 0.0418 0.0418
Loa Loa (eye worm) MH2 domain-containing protein 0.0032 0.0015 0.0015
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0143 0.0318 0.6934
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.018 0.0418 0.1386
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0105 0.0105
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1086 0.2895 1
Schistosoma mansoni serine/threonine protein kinase 0.1099 0.2931 0.2931
Schistosoma mansoni protein kinase 0.26 0.7032 0.7032
Loa Loa (eye worm) hypothetical protein 0.1086 0.2895 0.2905
Loa Loa (eye worm) hypothetical protein 0.0099 0.0198 0.0198
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0032 0.0015 0.0016
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.0105 0.0106
Trichomonas vaginalis PIKK family atypical protein kinase 0.0143 0.0318 0.7477
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.006 0.0091 0.0091
Trichomonas vaginalis PIKK family atypical protein kinase 0.018 0.0418 1
Echinococcus multilocularis Smad4 0.0032 0.0015 0.0016
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.0091 0.1803
Entamoeba histolytica hypothetical protein 0.0142 0.0315 0.7413
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0032 0.0015 0.0015
Schistosoma mansoni rap gtpase-activating protein 0.1086 0.2895 0.2895
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.1099 0.2931 0.3144
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0062 0.0062
Brugia malayi MH1 domain containing protein 0.0032 0.0015 0.0015
Trichomonas vaginalis PIKK family atypical protein kinase 0.0097 0.0192 0.4327
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.0091 0.1803
Echinococcus multilocularis 0.26 0.7032 0.7542
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.0091 0.1803
Trichomonas vaginalis PIKK family atypical protein kinase 0.0107 0.022 0.5037
Loa Loa (eye worm) RNA binding protein 0.0065 0.0105 0.0106
Entamoeba histolytica hypothetical protein 0.0142 0.0315 0.7413
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0085 0.0159 0.0485
Echinococcus granulosus smad 0.0032 0.0015 0.0015
Echinococcus multilocularis smad 0.0032 0.0015 0.0016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0121 0.0256 0.594
Echinococcus granulosus microtubule associated protein 2 0.3438 0.9324 0.9358
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.018 0.0418 0.042
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0105 0.0105
Loa Loa (eye worm) MH2 domain-containing protein 0.0476 0.1227 0.1232
Schistosoma mansoni microtubule-associated protein tau 0.3438 0.9324 0.9324
Trichomonas vaginalis PIKK family atypical protein kinase 0.0097 0.0192 0.4316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0134 0.0292 0.684
Trichomonas vaginalis PIKK family atypical protein kinase 0.0097 0.0192 0.4316
Loa Loa (eye worm) phosphatidylinositol 3 0.018 0.0418 0.042
Schistosoma mansoni protein kinase 0.3686 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0027 0.0027
Trichomonas vaginalis PIKK family atypical protein kinase 0.0117 0.0246 0.5673
Echinococcus granulosus Smad4 0.0032 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.1086 0.2895 0.2905
Loa Loa (eye worm) MH1 domain-containing protein 0.0032 0.0015 0.0015
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.0105 0.0105
Trichomonas vaginalis PIKK family atypical protein kinase 0.0143 0.0318 0.7477
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.006 0.0091 0.0098
Echinococcus granulosus mothers against decapentaplegic 5 0.0032 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0038 0.003 0.003
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0062 0.0063
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.018 0.0418 0.0418
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.006 0.0091 0.0092
Echinococcus multilocularis tar DNA binding protein 0.0065 0.0105 0.0113
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.006 0.0091 0.0091
Brugia malayi Smad1 0.0032 0.0015 0.0015
Loa Loa (eye worm) phosphatidylinositol 3 0.006 0.0091 0.0092
Loa Loa (eye worm) hypothetical protein 0.005 0.0062 0.0063
Trichomonas vaginalis PIKK family atypical protein kinase 0.018 0.0418 1
Echinococcus granulosus tar DNA binding protein 0.0065 0.0105 0.0106
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.006 0.0091 0.025
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0034 0.002 0.002
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.018 0.0418 0.0448
Trichomonas vaginalis PIKK family atypical protein kinase 0.0134 0.0292 0.684
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.018 0.0418 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0142 0.0315 0.0338
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.1099 0.2931 0.2942
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0034 0.002 0.002
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.1086 0.2895 0.2895
Loa Loa (eye worm) hypothetical protein 0.1086 0.2895 0.2905
Brugia malayi RNA binding protein 0.0065 0.0105 0.0105
Brugia malayi MH2 domain containing protein 0.0476 0.1227 0.1227
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0105 0.0105
Onchocerca volvulus 0.1086 0.2895 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0106 0.0217 0.4963
Trichomonas vaginalis PIKK family atypical protein kinase 0.018 0.0418 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.1099 0.2931 0.3144
Toxoplasma gondii target of rapamycin (TOR), putative 0.0134 0.0292 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.775 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.678 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.584 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.525 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.467 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.386 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.376 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.352 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.235 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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