Detailed information for compound 435384

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.38 | Formula: C20H16N6O2
  • H donors: 0 H acceptors: 4 LogP: 4.11 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1nnc2n1ccc1n2c(nn1)c1ccc(cc1)OC
  • InChi: 1S/C20H16N6O2/c1-27-15-7-3-13(4-8-15)18-22-24-20-25(18)12-11-17-21-23-19(26(17)20)14-5-9-16(28-2)10-6-14/h3-12H,1-2H3
  • InChiKey: KNCJAQVTAJAOBN-UHFFFAOYSA-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 cpg binding protein 0.0034 0.0648 0.0644
Loa Loa (eye worm) hypothetical protein 0.001 0.0123 0.0509
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0035 0.0671 0.0667
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.2047 0.2044
Loa Loa (eye worm) hypothetical protein 0.001 0.0123 0.0509
Loa Loa (eye worm) hypothetical protein 0.0005 0.0017 0.0055
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0123 0.0509
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.2047 0.2047
Echinococcus granulosus Aminotransferase class III 0.0022 0.038 0.0376
Echinococcus multilocularis ornithine aminotransferase 0.0022 0.038 0.0376
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0123 0.0119
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0123 0.0509
Loa Loa (eye worm) hypothetical protein 0.0035 0.0671 0.2853
Brugia malayi Nuclear hormone receptor-like 1 0.0005 0.0017 0.0055
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0123 0.0123
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0123 0.0509
Brugia malayi latrophilin 2 splice variant baaae 0.0075 0.1568 0.6692
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0118 0.0113
Loa Loa (eye worm) hypothetical protein 0.001 0.0123 0.0509
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0123 0.0509
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0123 0.0509
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0118 0.0113
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.2047 0.2044
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0005 0.0005 0.0005
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0123 0.0509
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0123 0.0509
Loa Loa (eye worm) hypothetical protein 0.001 0.0123 0.0509
Echinococcus granulosus FTZ F1 alpha 0.001 0.0123 0.0119
Loa Loa (eye worm) hypothetical protein 0.0109 0.234 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0123 0.0123
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0123 0.0509
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0074 0.007
Schistosoma mansoni nuclear hormone receptor 0.0005 0.0005 0.0005
Loa Loa (eye worm) latrophilin receptor protein 2 0.0035 0.0671 0.2853
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0123 0.0509
Brugia malayi hypothetical protein 0.0005 0.0017 0.0055
Plasmodium falciparum ornithine aminotransferase 0.0022 0.038 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0123 0.0509
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0123 0.0123
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0074 0.007
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0022 0.038 0.038
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0123 0.0119
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0115 0.0473
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0123 0.0119
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0005 0.0017 0.0017
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0123 0.0119
Echinococcus granulosus cpg binding protein 0.0034 0.0648 0.0644
Schistosoma mansoni coup transcription factor 0.001 0.0123 0.0123
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.2047 0.2047
Echinococcus granulosus GPCR family 2 0.0035 0.0671 0.0667
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0123 0.0119
Loa Loa (eye worm) hypothetical protein 0.001 0.0123 0.0509
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0109 0.234 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0123 0.0119
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0074 0.0074
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0123 0.0119
Brugia malayi nuclear hormone receptor 0.001 0.0123 0.0509
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0152 0.3286 1
Schistosoma mansoni thyroid hormone receptor 0.001 0.0123 0.0123
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0022 0.038 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.2047 0.2044
Loa Loa (eye worm) hypothetical protein 0.0005 0.0017 0.0055
Toxoplasma gondii histone lysine methyltransferase SET1 0.006 0.1242 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0005 0.0017 0.0017
Echinococcus multilocularis Aminotransferase class III 0.0022 0.038 0.0376
Echinococcus multilocularis GPCR, family 2 0.0035 0.0671 0.0667
Brugia malayi ecdysteroid receptor 0.001 0.0123 0.0509
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0123 0.0509
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0096 0.2047 0.8745
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0123 0.0509
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0123 0.0119
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0022 0.038 0.1607
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0123 0.0509
Brugia malayi Nuclear hormone receptor-like 1 0.0005 0.0017 0.0055
Schistosoma mansoni thyroid hormone receptor 0.001 0.0123 0.0123
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0123 0.0119
Loa Loa (eye worm) hypothetical protein 0.0075 0.1568 0.6692
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.0608 0.2582
Schistosoma mansoni nuclear receptor nhr-48 0.0005 0.0005 0.0005
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0123 0.0123
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0123 0.0123
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0152 0.3286 1
Brugia malayi CXXC zinc finger family protein 0.0032 0.0608 0.2582
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0074 0.007
Schistosoma mansoni nuclear hormone receptor 0.0005 0.0005 0.0005
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0123 0.0123
Loa Loa (eye worm) hypothetical protein 0.001 0.0123 0.0509
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0123 0.0509
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0022 0.038 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0123 0.1973
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0123 0.1973
Echinococcus multilocularis dnaJ subfamily B 0.0453 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0035 0.0671 0.2853
Onchocerca volvulus 0.0032 0.0608 1
Loa Loa (eye worm) hypothetical protein 0.0005 0.0017 0.0055
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0123 0.0509
Schistosoma mansoni hypothetical protein 0.0035 0.0671 0.0671
Schistosoma mansoni nuclear hormone receptor 0.001 0.0123 0.0123
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0035 0.0671 0.0667
Schistosoma mansoni cpg binding protein 0.0032 0.0608 0.0608
Loa Loa (eye worm) hypothetical protein 0.001 0.0123 0.0509
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0123 0.0509
Brugia malayi nuclear receptor RXR 0.0005 0.0017 0.0055
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0123 0.0119
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0123 0.0119
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0005 0.0017 0.0013
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0067 0.1403 0.1403
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0123 0.0509
Schistosoma mansoni nuclear receptor 0.0005 0.0005 0.0005
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0123 0.0119
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0123 0.0509
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0123 0.0119
Echinococcus granulosus ornithine aminotransferase 0.0022 0.038 0.0376
Brugia malayi Calcitonin receptor-like protein seb-1 0.0109 0.234 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0123 0.0509
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.2047 0.2044
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0123 0.0123
Schistosoma mansoni nuclear receptor 0.0005 0.0005 0.0005
Schistosoma mansoni hypothetical protein 0.0035 0.0671 0.0671
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0109 0.234 1
Schistosoma mansoni cpg binding protein 0.0034 0.0648 0.0648
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0123 0.0509
Brugia malayi Latrophilin receptor protein 2 0.0035 0.0671 0.2853
Schistosoma mansoni hypothetical protein 0.0035 0.0671 0.0671
Loa Loa (eye worm) hypothetical protein 0.0005 0.0017 0.0055
Loa Loa (eye worm) histone methyltransferase 0.001 0.0118 0.0485
Schistosoma mansoni hypothetical protein 0.0075 0.1568 0.1568
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0096 0.2047 0.8745
Loa Loa (eye worm) hypothetical protein 0.001 0.0123 0.0509
Schistosoma mansoni hypothetical protein 0.0035 0.0671 0.0671
Echinococcus multilocularis ornithine aminotransferase 0.0022 0.038 0.0376
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0005 0.0005 0.0005
Mycobacterium tuberculosis Probable aminotransferase 0.0152 0.3286 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0005 0.0017 0.0013
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0035 0.0671 0.0667
Loa Loa (eye worm) hypothetical protein 0.0005 0.0017 0.0055
Brugia malayi steroid hormone receptor 0.001 0.0123 0.0509
Schistosoma mansoni zinc finger protein 0.0005 0.0005 0.0005
Brugia malayi nuclear receptor NHR-88 0.001 0.0123 0.0509
Onchocerca volvulus 0.001 0.0123 0.1973
Schistosoma mansoni hypothetical protein 0.0453 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0123 0.0119
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0123 0.0119
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0123 0.1973
Schistosoma mansoni cpg binding protein 0.0034 0.0648 0.0648
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0035 0.0671 0.0667
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0074 0.007
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0123 0.0119
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0152 0.3286 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0152 0.3286 1
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0123 0.0509
Mycobacterium ulcerans hypothetical protein 0.0152 0.3286 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0123 0.0509
Plasmodium vivax ornithine aminotransferase, putative 0.0022 0.038 0.5
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0005 0.0017 0.0055
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0123 0.0509
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0123 0.0119
Brugia malayi hypothetical protein 0.0005 0.0017 0.0055
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0123 0.0123
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.2047 0.2047
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0123 0.0123
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0123 0.0509

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Antibacterial activity against Staphylococcus epidermidis MTCC 2639 after 24 hrs by agar diffusion assay ChEMBL. 17222483
Activity (functional) 0 Antibacterial activity against Escherichia coli MTCC 51 after 24 hrs by agar diffusion assay ChEMBL. 17222483
IZ (functional) = 10 mm Antibacterial activity against Salmonella typhi MTCC 733 after 24 hrs by agar diffusion assay ChEMBL. 17222483
IZ (functional) = 10 mm Antibacterial activity against Bacillus subtilis MTCC 121 after 24 hrs by agar diffusion assay ChEMBL. 17222483
IZ (functional) = 10.83 mm Antibacterial activity against Staphylococcus aureus MTCC 3160 after 24 hrs by agar diffusion assay ChEMBL. 17222483
MIC (functional) = 64 ug ml-1 Antibacterial activity against Staphylococcus aureus MTCC 3160 after 24 hrs by agar dilution assay ChEMBL. 17222483
MIC (functional) = 64 ug ml-1 Antibacterial activity against Salmonella typhi MTCC 733 after 24 hrs by agar dilution assay ChEMBL. 17222483
MIC (functional) > 64 ug ml-1 Antibacterial activity against Staphylococcus epidermidis MTCC 2639 after 24 hrs by agar dilution assay ChEMBL. 17222483
MIC (functional) > 64 ug ml-1 Antibacterial activity against Escherichia coli MTCC 51 after 24 hrs by agar dilution assay ChEMBL. 17222483
MIC (functional) = 64 ug ml-1 Antibacterial activity against Bacillus subtilis MTCC 121 after 24 hrs by agar dilution assay ChEMBL. 17222483
MIC (functional) > 64 ug ml-1 Antibacterial activity against Escherichia coli MTCC 51 after 24 hrs by agar dilution assay ChEMBL. 17222483

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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