Detailed information for compound 1542536

Basic information

Technical information
  • TDR Targets ID: 1542536
  • Name: 1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl -3-(phenylmethyl)pyrimido[5,6-b]indole-2,4-di one
  • MW: 459.924 | Formula: C26H22ClN3O3
  • H donors: 0 H acceptors: 2 LogP: 4.81 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c1n(Cc3ccccc3Cl)c(=O)n(c(=O)c1n2C)Cc1ccccc1
  • InChi: 1S/C26H22ClN3O3/c1-28-22-13-12-19(33-2)14-20(22)23-24(28)25(31)30(15-17-8-4-3-5-9-17)26(32)29(23)16-18-10-6-7-11-21(18)27/h3-14H,15-16H2,1-2H3
  • InChiKey: ZZILCALORLBSBR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(benzyl)-1-(2-chlorobenzyl)-8-methoxy-5-methyl-pyrimido[5,6-b]indole-2,4-quinone
  • E737-1149
  • NCGC00124889-01

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
Loa Loa (eye worm) hypothetical protein 0.003 0.0967 0.3158
Brugia malayi Nuclear hormone receptor family member nhr-41 0.003 0.0967 0.3158
Echinococcus multilocularis FTZ F1 alpha 0.003 0.0967 0.0967
Schistosoma mansoni retinoic acid receptor RXR 0.0126 0.7414 0.7414
Echinococcus multilocularis ecdysone induced protein 78C 0.003 0.0967 0.0967
Brugia malayi RNA binding protein 0.0062 0.306 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.003 0.0967 0.3158
Loa Loa (eye worm) hypothetical protein 0.003 0.0967 0.3158
Schistosoma mansoni steroid hormone receptor ad4bp 0.003 0.0967 0.0967
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.003 0.0967 0.0967
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.003 0.0967 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0967 0.3158
Schistosoma mansoni retinoid-x-receptor (RXR) 0.003 0.0967 0.0967
Brugia malayi TAR-binding protein 0.0062 0.306 1
Schistosoma mansoni hypothetical protein 0.0165 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.003 0.0967 0.3158
Echinococcus granulosus FTZ F1 alpha 0.003 0.0967 0.0967
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.003 0.0967 0.3158
Echinococcus multilocularis thyroid hormone receptor alpha 0.003 0.0967 0.0967
Brugia malayi Nuclear hormone receptor family member nhr-25 0.003 0.0967 0.3158
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0126 0.7414 0.7414
Brugia malayi photoreceptor-specific nuclear receptor 0.003 0.0967 0.3158
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.0967 0.3158
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.0967 0.3158
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.003 0.0967 0.0967
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.003 0.0967 0.0967
Loa Loa (eye worm) hypothetical protein 0.003 0.0967 0.3158
Echinococcus granulosus nuclear factor of activated T cells 5 0.0072 0.3734 0.3734
Loa Loa (eye worm) RNA binding protein 0.0062 0.306 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.003 0.0967 0.0967
Schistosoma mansoni tar DNA-binding protein 0.0062 0.306 0.306
Brugia malayi Nuclear hormone receptor family member nhr-1 0.003 0.0967 0.3158
Echinococcus granulosus nuclear receptor 2DBD gamma 0.003 0.0967 0.0967
Schistosoma mansoni RAR-like nuclear receptor 0.003 0.0967 0.0967
Schistosoma mansoni thyroid hormone receptor 0.003 0.0967 0.0967
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.003 0.0967 0.3158
Brugia malayi Nuclear hormone receptor family member nhr-25 0.003 0.0967 0.3158
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.003 0.0967 0.0967
Schistosoma mansoni nuclear hormone receptor 0.003 0.0967 0.0967
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0072 0.3734 0.3734
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.0967 0.3158
Echinococcus granulosus tar DNA binding protein 0.0062 0.306 0.306
Loa Loa (eye worm) TAR-binding protein 0.0062 0.306 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.003 0.0967 0.0967
Brugia malayi Nuclear hormone receptor family member nhr-14 0.003 0.0967 0.3158
Loa Loa (eye worm) steroid hormone receptor 0.003 0.0967 0.3158
Schistosoma mansoni thyroid hormone receptor 0.003 0.0967 0.0967
Loa Loa (eye worm) hypothetical protein 0.003 0.0967 0.3158
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.003 0.0967 0.0967
Echinococcus multilocularis tar DNA binding protein 0.0062 0.306 0.306
Brugia malayi ecdysteroid receptor 0.003 0.0967 0.3158
Loa Loa (eye worm) hypothetical protein 0.003 0.0967 0.3158
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.306 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.003 0.0967 0.3158
Schistosoma mansoni tar DNA-binding protein 0.0062 0.306 0.306
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.003 0.0967 0.3158
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.003 0.0967 0.0967
Echinococcus granulosus ecdysone induced protein 78C 0.003 0.0967 0.0967
Schistosoma mansoni tar DNA-binding protein 0.0062 0.306 0.306
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.306 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0967 0.3158
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.003 0.0967 0.3158
Schistosoma mansoni hypothetical protein 0.0165 1 1
Brugia malayi nuclear receptor NHR-88 0.003 0.0967 0.3158
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.003 0.0967 0.0967
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.003 0.0967 0.0967
Brugia malayi nuclear hormone receptor 0.003 0.0967 0.3158
Onchocerca volvulus 0.003 0.0967 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.003 0.0967 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.306 0.306
Loa Loa (eye worm) hypothetical protein 0.003 0.0967 0.3158
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.003 0.0967 0.0967
Brugia malayi Steroid receptor seven-up type 2 0.003 0.0967 0.3158
Schistosoma mansoni tar DNA-binding protein 0.0062 0.306 0.306
Brugia malayi Nuclear hormone receptor family member nhr-49 0.003 0.0967 0.3158
Onchocerca volvulus Bile acid receptor homolog 0.003 0.0967 0.5
Schistosoma mansoni coup transcription factor 0.003 0.0967 0.0967
Brugia malayi steroid hormone receptor 0.003 0.0967 0.3158
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.003 0.0967 0.0967
Brugia malayi Nuclear hormone receptor family member nhr-3 0.003 0.0967 0.3158
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.003 0.0967 0.0967
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.011 0.6332 0.6332
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.0967 0.3158
Brugia malayi Nuclear hormone receptor family member nhr-31 0.003 0.0967 0.3158
Echinococcus multilocularis geminin 0.0165 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.003 0.0967 0.3158
Echinococcus granulosus nuclear receptor 2DBD gamma 0.003 0.0967 0.0967
Schistosoma mansoni Tr4/Tr2 (homologue) 0.003 0.0967 0.0967
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.003 0.0967 0.0967
Brugia malayi Nuclear hormone receptor-like 1 0.003 0.0967 0.3158

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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