Detailed information for compound 1608386

Basic information

Technical information
  • TDR Targets ID: 1608386
  • Name: 7,8-dimethoxy-3-methyl-1-(1-phenylethenyl)-4, 5-dihydro-1H-2,3-benzoxazepine
  • MW: 325.402 | Formula: C20H23NO3
  • H donors: 0 H acceptors: 0 LogP: 4.51 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(cc1OC)CCN(OC2C(=C)c1ccccc1)C
  • InChi: 1S/C20H23NO3/c1-14(15-8-6-5-7-9-15)20-17-13-19(23-4)18(22-3)12-16(17)10-11-21(2)24-20/h5-9,12-13,20H,1,10-11H2,2-4H3
  • InChiKey: XIPDQXDTQNIVFS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 7,8-dimethoxy-3-methyl-1-(1-phenylvinyl)-4,5-dihydro-1H-2,3-benzoxazepine
  • NCI60_025822
  • 7,8-Dimethoxy-3-methyl-1-(1-phenylvinyl)-1,3,4,5-tetrahydro-2,3-benzoxazepine
  • AIDS-146308
  • AIDS146308
  • NSC672878

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
Entamoeba histolytica hypothetical protein 0.0147 0.0295 0.7349
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0102 0.0102
Schistosoma mansoni cellular tumor antigen P53 0.0104 0.0187 0.0187
Brugia malayi MH1 domain containing protein 0.0034 0.0014 0.0014
Brugia malayi TAR-binding protein 0.0069 0.0102 0.0102
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0059 0.0059
Schistosoma mansoni smad1 5 8 and 0.0034 0.0014 0.0014
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1197 0.2898 1
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.2865 0.7033 0.7059
Brugia malayi MH2 domain containing protein 0.0034 0.0014 0.0014
Schistosoma mansoni smad 0.0034 0.0014 0.0014
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0187 0.0395 0.1307
Schistosoma mansoni hypothetical protein 0.0147 0.0295 0.0295
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.1212 0.2934 0.2945
Loa Loa (eye worm) Smad1 0.0034 0.0014 0.0014
Echinococcus granulosus Vam6:Vps39 protein 0.1197 0.2898 0.2908
Brugia malayi hypothetical protein 0.0147 0.0295 0.0295
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0035 0.0018 0.0018
Trichomonas vaginalis PIKK family atypical protein kinase 0.0101 0.0181 0.4316
Brugia malayi MH2 domain containing protein 0.0034 0.0014 0.0014
Trichomonas vaginalis PIKK family atypical protein kinase 0.0112 0.0208 0.5037
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0149 0.03 0.0979
Trichomonas vaginalis PIKK family atypical protein kinase 0.0063 0.0086 0.1803
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0187 0.0395 1
Loa Loa (eye worm) transcription factor SMAD2 0.0494 0.1155 0.116
Schistosoma mansoni serine/threonine protein kinase 0.1212 0.2934 0.2934
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0147 0.0295 0.0296
Trichomonas vaginalis PIKK family atypical protein kinase 0.0101 0.0181 0.4327
Brugia malayi Protein kinase domain containing protein 0.1212 0.2934 0.2934
Trichomonas vaginalis PIKK family atypical protein kinase 0.016 0.0327 0.8197
Trichomonas vaginalis PIKK family atypical protein kinase 0.0149 0.03 0.7477
Entamoeba histolytica hypothetical protein 0.0147 0.0295 0.7349
Echinococcus multilocularis GTPase activating Rap:RanGAP domain 3 0.1197 0.2898 0.3297
Trypanosoma brucei Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1197 0.2898 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0139 0.0276 0.684
Trichomonas vaginalis PIKK family atypical protein kinase 0.0101 0.0181 0.4327
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0102 0.0102
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0187 0.0395 1
Schistosoma mansoni transcription factor LCR-F1 0.0147 0.0295 0.0295
Trichomonas vaginalis PIKK family atypical protein kinase 0.0112 0.0208 0.5037
Echinococcus granulosus GTPase activating Rap:RanGAP domain 3 0.1197 0.2898 0.2908
Trichomonas vaginalis PIKK family atypical protein kinase 0.0063 0.0086 0.1803
Schistosoma mansoni smad1 5 8 and 0.0034 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0035 0.0018 0.0018
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.1212 0.2934 0.2945
Echinococcus granulosus TGF beta signal transducer SmadC 0.0034 0.0014 0.0014
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0187 0.0395 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0149 0.03 0.7477
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0063 0.0086 0.0236
Trichomonas vaginalis PIKK family atypical protein kinase 0.0149 0.03 0.7477
Echinococcus multilocularis microtubule associated protein 2 0.3574 0.8789 1
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0035 0.0018 0.0021
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.4048 0.9964 1
Schistosoma mansoni vam6/vps39 related 0.1197 0.2898 0.2898
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0039 0.0028 0.039
Trichomonas vaginalis PIKK family atypical protein kinase 0.0139 0.0276 0.684
Brugia malayi Temporarily assigned gene name protein 59 0.1197 0.2898 0.2898
Trichomonas vaginalis PIKK family atypical protein kinase 0.0111 0.0205 0.4963
Schistosoma mansoni hypothetical protein 0.1197 0.2898 0.2898
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0028 0.0266
Echinococcus granulosus serine protein kinase ATM 0.0035 0.0018 0.0018
Trichomonas vaginalis PIKK family atypical protein kinase 0.0101 0.0181 0.4327
Echinococcus granulosus tumor protein p63 0.0708 0.1685 0.1691
Trichomonas vaginalis PIKK family atypical protein kinase 0.005 0.0055 0.0976
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0063 0.0086 0.0236
Trichomonas vaginalis PIKK family atypical protein kinase 0.0139 0.0276 0.684
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0035 0.0018 0.0018
Trypanosoma cruzi target of rapamycin kinase 3 0.0149 0.03 0.0979
Trichomonas vaginalis PIKK family atypical protein kinase 0.0139 0.0276 0.684
Trichomonas vaginalis PIKK family atypical protein kinase 0.0139 0.0276 0.684
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.1197 0.2898 0.2898
Schistosoma mansoni protein kinase 0.1212 0.2934 0.2934
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0187 0.0395 0.1307
Loa Loa (eye worm) hypothetical protein 0.0035 0.0018 0.0018
Schistosoma mansoni fkbp-rapamycin associated protein 0.0035 0.0018 0.0018
Brugia malayi hypothetical protein 0.1197 0.2898 0.2898
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0187 0.0395 0.1307
Schistosoma mansoni hypothetical protein 0.0035 0.0018 0.0018
Schistosoma mansoni Smad4 0.0034 0.0014 0.0014
Echinococcus granulosus serine:threonine protein kinase mig 15 0.4048 0.9964 1
Echinococcus granulosus protein kinase 0.2865 0.7033 0.7059
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.1212 0.2934 0.3338
Giardia lamblia GTOR 0.0187 0.0395 0.5
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0078 0.0123 0.0365
Echinococcus multilocularis mothers against decapentaplegic 5 0.0034 0.0014 0.0016
Onchocerca volvulus 0.0104 0.0187 0.0646
Schistosoma mansoni smad1 5 8 and 0.0034 0.0014 0.0014
Echinococcus multilocularis tumor protein p63 0.0708 0.1685 0.1917
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0063 0.0086 0.0236
Echinococcus multilocularis serine protein kinase ATM 0.0035 0.0018 0.0021
Loa Loa (eye worm) MH1 domain-containing protein 0.0034 0.0014 0.0014
Loa Loa (eye worm) phosphatidylinositol 3 0.0187 0.0395 0.0396
Schistosoma mansoni protein kinase 0.4062 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0025 0.0025
Echinococcus granulosus Smad4 0.0034 0.0014 0.0014
Trichomonas vaginalis PIKK family atypical protein kinase 0.0122 0.0232 0.5673
Loa Loa (eye worm) hypothetical protein 0.1197 0.2898 0.2908
Trichomonas vaginalis PIKK family atypical protein kinase 0.0139 0.0276 0.684
Trichomonas vaginalis PIKK family atypical protein kinase 0.0101 0.0181 0.4316
Echinococcus granulosus microtubule associated protein 2 0.3574 0.8789 0.8821
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0187 0.0395 0.0396
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0102 0.0102
Loa Loa (eye worm) MH2 domain-containing protein 0.0494 0.1155 0.116
Schistosoma mansoni microtubule-associated protein tau 0.3574 0.8789 0.8789
Trichomonas vaginalis PIKK family atypical protein kinase 0.0101 0.0181 0.4316
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0063 0.0086 0.0086
Brugia malayi Smad1 0.0034 0.0014 0.0014
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0187 0.0395 0.0395
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0063 0.0086 0.0086
Echinococcus multilocularis tar DNA binding protein 0.0069 0.0102 0.0116
Echinococcus granulosus mothers against decapentaplegic 5 0.0034 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0039 0.0028 0.0028
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0059 0.0059
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.0102 0.0102
Trichomonas vaginalis PIKK family atypical protein kinase 0.0149 0.03 0.7477
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0063 0.0086 0.0098
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0063 0.0086 0.0236
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0035 0.0018 0.0018
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0187 0.0395 0.0449
Loa Loa (eye worm) hypothetical protein 0.0052 0.0059 0.0059
Loa Loa (eye worm) phosphatidylinositol 3 0.0063 0.0086 0.0086
Echinococcus granulosus tar DNA binding protein 0.0069 0.0102 0.0102
Trichomonas vaginalis PIKK family atypical protein kinase 0.0187 0.0395 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.1212 0.2934 0.3338
Toxoplasma gondii target of rapamycin (TOR), putative 0.0139 0.0276 1
Onchocerca volvulus 0.1197 0.2898 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0111 0.0205 0.4963
Trichomonas vaginalis PIKK family atypical protein kinase 0.0187 0.0395 1
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.1197 0.2898 0.2898
Loa Loa (eye worm) hypothetical protein 0.1197 0.2898 0.2908
Brugia malayi RNA binding protein 0.0069 0.0102 0.0102
Brugia malayi MH2 domain containing protein 0.0494 0.1155 0.1155
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0102 0.0102
Trichomonas vaginalis PIKK family atypical protein kinase 0.0139 0.0276 0.684
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0187 0.0395 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0147 0.0295 0.0336
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.1212 0.2934 0.2945
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0035 0.0018 0.0018
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0187 0.0395 0.1307
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0187 0.0395 0.0395
Loa Loa (eye worm) MH2 domain-containing protein 0.0034 0.0014 0.0014
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0149 0.03 0.6934
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.1212 0.2934 0.2945
Loa Loa (eye worm) TAR-binding protein 0.0069 0.0102 0.0102
Trichomonas vaginalis PIKK family atypical protein kinase 0.0149 0.03 0.7477
Loa Loa (eye worm) hypothetical protein 0.1197 0.2898 0.2908
Schistosoma mansoni protein kinase 0.2865 0.7033 0.7033
Loa Loa (eye worm) hypothetical protein 0.0104 0.0187 0.0188
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0034 0.0014 0.0016
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.0102 0.0102
Schistosoma mansoni serine/threonine protein kinase 0.1212 0.2934 0.2934
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0102 0.0102
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1197 0.2898 1
Schistosoma mansoni rap gtpase-activating protein 0.1197 0.2898 0.2898
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.1212 0.2934 0.3338
Trichomonas vaginalis PIKK family atypical protein kinase 0.0063 0.0086 0.1803
Echinococcus multilocularis Smad4 0.0034 0.0014 0.0016
Entamoeba histolytica hypothetical protein 0.0147 0.0295 0.7349
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0034 0.0014 0.0014
Trichomonas vaginalis PIKK family atypical protein kinase 0.0187 0.0395 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0063 0.0086 0.0086
Trichomonas vaginalis PIKK family atypical protein kinase 0.0112 0.0208 0.5037
Loa Loa (eye worm) RNA binding protein 0.0069 0.0102 0.0102
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0089 0.015 0.0458
Entamoeba histolytica hypothetical protein 0.0147 0.0295 0.7349
Echinococcus multilocularis smad 0.0034 0.0014 0.0016
Echinococcus granulosus smad 0.0034 0.0014 0.0014
Trichomonas vaginalis PIKK family atypical protein kinase 0.0126 0.0242 0.594
Trichomonas vaginalis PIKK family atypical protein kinase 0.0063 0.0086 0.1803
Echinococcus multilocularis 0.2865 0.7033 0.8002
Trichomonas vaginalis PIKK family atypical protein kinase 0.0063 0.0086 0.1803
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0059 0.0059
Brugia malayi MH1 domain containing protein 0.0034 0.0014 0.0014
Trichomonas vaginalis PIKK family atypical protein kinase 0.0101 0.0181 0.4327

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.632 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.463 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) -4.179 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) -4.089 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
GI50 (functional) -4.072 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) -4.016 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 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 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 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 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 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

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.

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