Detailed information for compound 1014721

Basic information

Technical information
  • TDR Targets ID: 1014721
  • Name: 4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-2-o xochromene-3-carbonitrile
  • MW: 416.222 | Formula: C19H14BrNO5
  • H donors: 0 H acceptors: 2 LogP: 3.62 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)oc(=O)c(c2c1cc(Br)c(c(c1)OC)OC)C#N
  • InChi: 1S/C19H14BrNO5/c1-23-11-4-5-12-15(8-11)26-19(22)13(9-21)17(12)10-6-14(20)18(25-3)16(7-10)24-2/h4-8H,1-3H3
  • InChiKey: HIUGBDQVCDGUIB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(3-bromo-4,5-dimethoxy-phenyl)-7-methoxy-2-oxo-chromene-3-carbonitrile
  • 4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-2-oxo-3-chromenecarbonitrile
  • 4-(3-bromo-4,5-dimethoxy-phenyl)-2-keto-7-methoxy-chromene-3-carbonitrile

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
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0077 0.0077
Schistosoma mansoni importin beta-1 0.0029 0.0685 0.0685
Schistosoma mansoni tar DNA-binding protein 0.0127 0.396 0.396
Echinococcus granulosus importin subunit beta 1 0.0029 0.0685 0.0685
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0127 0.396 0.3913
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0077 0.0077
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0719 0.0719
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.043 0.043
Onchocerca volvulus 0.003 0.0719 0.0849
Echinococcus multilocularis calpain family protein 1, d 0.0045 0.1233 0.1233
Echinococcus multilocularis geminin 0.0166 0.5283 0.5283
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0077 0.0077
Loa Loa (eye worm) hypothetical protein 0.0045 0.1233 0.1165
Loa Loa (eye worm) hypothetical protein 0.0153 0.4838 0.4798
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0077 0.0077
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0077 0.0077
Brugia malayi RNA binding protein 0.0127 0.396 0.5889
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0077 0.0077
Schistosoma mansoni hypothetical protein 0.0308 1 1
Schistosoma mansoni tar DNA-binding protein 0.0127 0.396 0.396
Brugia malayi calpain 5 0.0019 0.0362 0.0432
Schistosoma mansoni hypothetical protein 0.0166 0.5283 0.5283
Loa Loa (eye worm) RNA binding protein 0.0127 0.396 0.3913
Schistosoma mansoni calpain C (C02 family) 0.0019 0.0362 0.0362
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1329 0.1329
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.1329 0.1899
Echinococcus granulosus calpain A 0.0019 0.0362 0.0362
Schistosoma mansoni tar DNA-binding protein 0.0127 0.396 0.396
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1329 0.1329
Brugia malayi calpain family protein 1 0.0064 0.1873 0.2723
Loa Loa (eye worm) hypothetical protein 0.0029 0.0685 0.0612
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1329 0.1329
Leishmania major importin beta-1 subunit, putative 0.0023 0.0502 1
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0008 0 0.5
Echinococcus multilocularis hypothetical protein 0.0019 0.0362 0.0362
Echinococcus multilocularis calpain 7 (C02 family) 0.0019 0.0362 0.0362
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0153 0.4838 0.4798
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.043 0.0356
Echinococcus granulosus GPCR family 2 0.0048 0.1341 0.1341
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0502 0.0658
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0077 0.0077
Schistosoma mansoni hypothetical protein 0.0048 0.1341 0.1341
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0068 0.1983 0.1983
Mycobacterium ulcerans bacterioferritin BfrB 0.0008 0 0.5
Echinococcus multilocularis snurportin 1 0.0308 1 1
Schistosoma mansoni coup transcription factor 0.0011 0.0077 0.0077
Loa Loa (eye worm) calpain 5 0.0019 0.0362 0.0287
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1329 0.1329
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0502 0.0658
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0208 0.6671 0.6645
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0068 0.1983 0.1983
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0077 0.0077
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0077 0.0077
Brugia malayi RNA recognition motif domain containing protein 0.0127 0.396 0.5889
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.1329 0.1262
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0077 0.0077
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0077 0.0077
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0719 0.0719
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0048 0.1341 0.1341
Treponema pallidum bacterioferrin (TpF1) 0.0008 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0127 0.396 0.396
Brugia malayi calpain family protein 1 0.0064 0.1873 0.2723
Echinococcus multilocularis GPCR, family 2 0.0048 0.1341 0.1341
Mycobacterium ulcerans bacterioferritin BfrA 0.0008 0 0.5
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0502 0.0658
Echinococcus multilocularis tar DNA binding protein 0.0127 0.396 0.396
Loa Loa (eye worm) calpain family protein 1 0.0045 0.1233 0.1165
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0068 0.1983 0.1983
Onchocerca volvulus 0.0237 0.7631 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0077 0.0077
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0077 0.0077
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1329 0.1329
Trichomonas vaginalis set domain proteins, putative 0.0237 0.7631 1
Brugia malayi RNA, U transporter 1 0.0082 0.246 0.3613
Plasmodium falciparum importin beta, putative 0.0029 0.0685 1
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.043 0.043
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0077 0.0077
Loa Loa (eye worm) calpain 0.0019 0.0362 0.0287
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0048 0.1341 0.1341
Brugia malayi Latrophilin receptor protein 2 0.0048 0.1341 0.1916
Loa Loa (eye worm) calpain family protein 1 0.0064 0.1873 0.181
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0077 0.0077
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0077 0.0077
Entamoeba histolytica hypothetical protein 0.0023 0.0502 1
Schistosoma mansoni hypothetical protein 0.0048 0.1341 0.1341
Schistosoma mansoni hypothetical protein 0.0048 0.1341 0.1341
Plasmodium vivax SET domain protein, putative 0.003 0.0719 1
Schistosoma mansoni ran 0.0021 0.043 0.043
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0077 0.0077
Schistosoma mansoni hypothetical protein 0.0105 0.3219 0.3219
Schistosoma mansoni calpain-7 (C02 family) 0.0019 0.0362 0.0362
Brugia malayi TAR-binding protein 0.0127 0.396 0.5889
Loa Loa (eye worm) latrophilin receptor protein 2 0.0048 0.1341 0.1273
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.043 0.1922
Schistosoma mansoni hypothetical protein 0.0166 0.5283 0.5283
Mycobacterium tuberculosis Bacterioferritin BfrB 0.0008 0 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.1341 0.1341
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0077 0.0077
Loa Loa (eye worm) TAR-binding protein 0.0127 0.396 0.3913
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.043 0.2124
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0077 0.0077
Echinococcus granulosus calpain A 0.0068 0.1983 0.1983
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.043 0.4873
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0077 0.0077
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0064 0.1873 0.1873
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0685 0.8822
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0682 0.0682
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0048 0.1341 0.1916
Brugia malayi calpain 7 0.0019 0.0362 0.0432
Echinococcus granulosus geminin 0.0166 0.5283 0.5283
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0077 0.0077
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1329 0.1329
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0077 0.0077
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0719 0.0719
Echinococcus granulosus calpain 0.0019 0.0362 0.0362
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0077 0.0077
Brugia malayi latrophilin 2 splice variant baaae 0.0105 0.3219 0.4765
Loa Loa (eye worm) hypothetical protein 0.0045 0.1233 0.1165
Loa Loa (eye worm) hypothetical protein 0.0064 0.1873 0.181
Schistosoma mansoni calpain (C02 family) 0.0019 0.0362 0.0362
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.0008 0 0.5
Schistosoma mansoni calpain-7 (C02 family) 0.0019 0.0362 0.0362
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0077 0.0077
Echinococcus multilocularis calpain A 0.0068 0.1983 0.1983
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.043 0.4873
Schistosoma mansoni Mername-AA248 (C02 family) 0.0019 0.0362 0.0362
Echinococcus multilocularis calpain 5 0.0019 0.0362 0.0362
Loa Loa (eye worm) hypothetical protein 0.0048 0.1341 0.1273
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0719 0.0719
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0502 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0719 0.0719
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1329 0.1329
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0719 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0153 0.4838 0.722
Onchocerca volvulus 0.0045 0.1233 0.153
Loa Loa (eye worm) hypothetical protein 0.003 0.0719 0.0647
Leishmania major GTP-binding protein, putative 0.0021 0.043 0.4873
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0048 0.1341 0.1341
Schistosoma mansoni ran 0.0021 0.043 0.043
Echinococcus granulosus calpain 5 0.0019 0.0362 0.0362
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0048 0.1341 0.1341
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0008 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0077 0.0077
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.043 0.0536
Trichomonas vaginalis ran, putative 0.0021 0.043 0.0564
Echinococcus granulosus tar DNA binding protein 0.0127 0.396 0.396
Brugia malayi Pre-SET motif family protein 0.003 0.0719 0.0973
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0308 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0153 0.4838 0.722
Loa Loa (eye worm) hypothetical protein 0.0064 0.1873 0.181
Brugia malayi Importin beta-1 subunit 0.0029 0.0685 0.0921
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0685 1
Echinococcus multilocularis calpain 0.0019 0.0362 0.0362
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.043 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0077 0.0077
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0685 1
Entamoeba histolytica Ran family GTPase 0.0021 0.043 0.4873
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0068 0.1983 0.1983
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0077 0.0077
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0719 0.0719
Brugia malayi Pre-SET motif family protein 0.0208 0.6671 1
Schistosoma mansoni tar DNA-binding protein 0.0127 0.396 0.396
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0685 0.0685
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0077 0.0077
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0719 0.0719
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0077 0.0077
Loa Loa (eye worm) hypothetical protein 0.0105 0.3219 0.3166
Plasmodium vivax importin-beta 2, putative 0.0029 0.0685 0.9048
Echinococcus granulosus calpain 7 C02 family 0.0019 0.0362 0.0362
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0077 0.0077

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.026 uM Induction of apoptosis in human SNU398 cells assessed as caspase 3 activation by HTS assay ChEMBL. 18805007
EC50 (functional) = 0.042 uM Induction of apoptosis in human T47D cells assessed as caspase 3 activation by HTS assay ChEMBL. 18805007

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18805007

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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