Detailed information for compound 1785005

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.475 | Formula: C27H22N2O3
  • H donors: 0 H acceptors: 3 LogP: 5.93 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1/C=C/C(=O)/C=C/c1ccc(cc1)Oc1ncnc2c1cccc2C
  • InChi: 1S/C27H22N2O3/c1-19-6-5-8-24-26(19)28-18-29-27(24)32-23-16-11-20(12-17-23)10-14-22(30)15-13-21-7-3-4-9-25(21)31-2/h3-18H,1-2H3/b14-10+,15-13+
  • InChiKey: YEEWOZIJBRVTPU-MRKNTEETSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Echinococcus multilocularis transcription factor Dp 1 0.0044 0.097 0.0789
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0107 0.3217 1
Trichomonas vaginalis CMGC family protein kinase 0.0107 0.3217 1
Echinococcus granulosus beta galactosidase 0.0099 0.292 0.4141
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0107 0.3217 0.3217
Loa Loa (eye worm) hypothetical protein 0.0036 0.0675 0.0675
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0041 0.0884 0.0884
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.2105 0.5234
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.126 0.126
Brugia malayi hypothetical protein 0.0038 0.0745 0.2317
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0745 0.0403
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0041 0.0884 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0491 0.0491
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0041 0.0884 0.1019
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1108 0.1026
Schistosoma mansoni hypothetical protein 0.0036 0.0675 0.0282
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0076 0.2105 0.274
Loa Loa (eye worm) hypothetical protein 0.0031 0.0511 0.0511
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0511 0.1589
Treponema pallidum exodeoxyribonuclease (exoA) 0.0041 0.0884 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0107 0.3217 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1108 0.1026
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0041 0.0884 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0745 0.0403
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.1108 0.1108
Trichomonas vaginalis CMGC family protein kinase 0.0107 0.3217 1
Brugia malayi exodeoxyribonuclease III family protein 0.0041 0.0884 0.2748
Echinococcus granulosus transcription factor Dp 1 0.0044 0.097 0.0789
Giardia lamblia Kinase, CMGC MAPK 0.0107 0.3217 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0076 0.2105 0.274
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.2105 0.5234
Echinococcus multilocularis mitogen activated protein kinase 3 0.0107 0.3217 0.4652
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.2105 0.5234
Echinococcus granulosus geminin 0.0194 0.6328 1
Brugia malayi MAP kinase sur-1 0.0107 0.3217 1
Schistosoma mansoni beta-galactosidase 0.0099 0.292 0.4141
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0041 0.0884 0.0641
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0076 0.2105 0.2105
Echinococcus multilocularis beta galactosidase 0.0099 0.292 0.4141
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0107 0.3217 1
Echinococcus multilocularis geminin 0.0194 0.6328 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1108 0.1026
Schistosoma mansoni ap endonuclease 0.0041 0.0884 0.0641
Echinococcus granulosus mitogen activated protein kinase 3 0.0107 0.3217 0.4652
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.126 0.3917
Loa Loa (eye worm) hypothetical protein 0.0099 0.292 0.292
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0107 0.3217 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0675 0.2098
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0076 0.2105 0.6543
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0076 0.2105 1
Trichomonas vaginalis CMGC family protein kinase 0.0107 0.3217 1
Echinococcus multilocularis mitogen activated protein kinase 0.0107 0.3217 0.4652
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0041 0.0884 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0107 0.3217 1
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0745 0.0403
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1108 0.1026
Schistosoma mansoni ap endonuclease 0.0041 0.0884 0.0641
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1108 0.1026
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0041 0.0884 1
Schistosoma mansoni hypothetical protein 0.0038 0.0745 0.0403
Brugia malayi intermediate filament protein 0.0031 0.0511 0.1589
Loa Loa (eye worm) hypothetical protein 0.0052 0.126 0.126
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1108 0.1026
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0511 0.0511
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.1108 0.3443
Onchocerca volvulus 0.0031 0.0511 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0107 0.3217 0.4652
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0041 0.0884 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0107 0.3217 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0076 0.2105 0.5234
Schistosoma mansoni serine/threonine protein kinase 0.0107 0.3217 0.4652
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0107 0.3217 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1108 0.1026
Schistosoma mansoni hypothetical protein 0.0194 0.6328 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0076 0.2105 0.274
Schistosoma mansoni hypothetical protein 0.0194 0.6328 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.126 0.3917
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0107 0.3217 1
Trichomonas vaginalis CMGC family protein kinase 0.0107 0.3217 1
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0511 0.0511
Trypanosoma brucei protein kinase, putative 0.0107 0.3217 1
Onchocerca volvulus 0.0031 0.0511 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0041 0.0884 0.0641

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.76 uM Cytotoxicity against human MGC803 cells after 72 hrs by MTT assay ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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