Detailed information for compound 1645647

Basic information

Technical information
  • TDR Targets ID: 1645647
  • Name: 2-methyl-1-[(4-nitrophenyl)methyl]-3-phenylbe nzo[f]benzimidazol-1-ium-4,9-dione bromide
  • MW: 504.332 | Formula: C25H18BrN3O4
  • H donors: 0 H acceptors: 4 LogP: 6.21 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-][N+](=O)c1ccc(cc1)C[n+]1c(C)n(c2c1C(=O)c1ccccc1C2=O)c1ccccc1.[Br-]
  • InChi: 1S/C25H18N3O4.BrH/c1-16-26(15-17-11-13-19(14-12-17)28(31)32)22-23(27(16)18-7-3-2-4-8-18)25(30)21-10-6-5-9-20(21)24(22)29;/h2-14H,15H2,1H3;1H/q+1;/p-1
  • InChiKey: XBMLGWCNBUPYMC-UHFFFAOYSA-M  

Network

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Synonyms

  • 2-methyl-1-[(4-nitrophenyl)methyl]-3-phenyl-benzo[f]benzimidazol-1-ium-4,9-dione bromide
  • 2-methyl-1-(4-nitrobenzyl)-3-phenyl-benzo[f]benzimidazol-1-ium-4,9-quinone bromide
  • 1H-Naphth[2,3-d]imidazole-4,9-dione, 2-methyl-3-[(4-nitro phenyl)methyl]-1-phenyl-, bromide
  • NSC52745

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 Tr4/Tr2 (homologue) 0.0126 0.4782 0.4782
Echinococcus multilocularis thyroid hormone receptor alpha 0.0126 0.4782 0.4782
Echinococcus granulosus ecdysone induced protein 78C 0.0126 0.4782 0.4782
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0126 0.4782 0.4782
Loa Loa (eye worm) hypothetical protein 0.0175 0.831 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0126 0.4782 0.4782
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0126 0.4782 0.4782
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0126 0.4782 0.4782
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0126 0.4782 0.4782
Onchocerca volvulus 0.0126 0.4782 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0126 0.4782 0.5755
Loa Loa (eye worm) hypothetical protein 0.0126 0.4782 0.5755
Schistosoma mansoni hypothetical protein 0.0198 1 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.4782 0.5755
Brugia malayi hypothetical protein 0.0066 0.0512 0.0616
Onchocerca volvulus Protein ultraspiracle homolog 0.0126 0.4782 1
Loa Loa (eye worm) hypothetical protein 0.0175 0.831 1
Echinococcus granulosus FTZ F1 alpha 0.0126 0.4782 0.4782
Brugia malayi photoreceptor-specific nuclear receptor 0.0126 0.4782 0.5755
Schistosoma mansoni thyroid hormone receptor 0.0126 0.4782 0.4782
Echinococcus multilocularis geminin 0.0198 1 1
Brugia malayi ecdysteroid receptor 0.0126 0.4782 0.5755
Brugia malayi nuclear receptor RXR 0.0066 0.0512 0.0616
Schistosoma mansoni nuclear hormone receptor 0.0126 0.4782 0.4782
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0126 0.4782 0.5755
Loa Loa (eye worm) hypothetical protein 0.0066 0.0512 0.0616
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0066 0.0512 0.0512
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0126 0.4782 0.5755
Brugia malayi steroid hormone receptor 0.0126 0.4782 0.5755
Schistosoma mansoni steroid hormone receptor ad4bp 0.0126 0.4782 0.4782
Echinococcus granulosus muscleblind protein 0.0175 0.831 0.831
Loa Loa (eye worm) hypothetical protein 0.0126 0.4782 0.5755
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0066 0.0512 0.0512
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0066 0.0512 0.0616
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0126 0.4782 0.5755
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0126 0.4782 0.4782
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0126 0.4782 0.4782
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0126 0.4782 0.5755
Brugia malayi hypothetical protein 0.0066 0.0512 0.0616
Loa Loa (eye worm) hypothetical protein 0.0066 0.0512 0.0616
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0126 0.4782 0.4782
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0126 0.4782 0.4782
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0126 0.4782 0.5755
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0126 0.4782 0.5755
Schistosoma mansoni hypothetical protein 0.0198 1 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.4782 0.5755
Loa Loa (eye worm) hypothetical protein 0.0126 0.4782 0.5755
Loa Loa (eye worm) hypothetical protein 0.0066 0.0512 0.0616
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0126 0.4782 0.5755
Echinococcus multilocularis ecdysone induced protein 78C 0.0126 0.4782 0.4782
Brugia malayi Muscleblind-like protein 0.0175 0.831 1
Echinococcus multilocularis muscleblind protein 0.0175 0.831 0.831
Loa Loa (eye worm) hypothetical protein 0.0126 0.4782 0.5755
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0126 0.4782 0.5755
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0126 0.4782 0.5755
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0126 0.4782 0.5755
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0126 0.4782 0.4782
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0066 0.0512 0.0512
Schistosoma mansoni RAR-like nuclear receptor 0.0126 0.4782 0.4782
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0126 0.4782 0.4782
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0066 0.0512 0.0512
Loa Loa (eye worm) hypothetical protein 0.0126 0.4782 0.5755
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0126 0.4782 0.5755
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0126 0.4782 0.4782
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0126 0.4782 0.5755
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0126 0.4782 0.4782
Loa Loa (eye worm) hypothetical protein 0.0066 0.0512 0.0616
Schistosoma mansoni thyroid hormone receptor 0.0126 0.4782 0.4782
Loa Loa (eye worm) hypothetical protein 0.0126 0.4782 0.5755
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0126 0.4782 0.4782
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0126 0.4782 1
Brugia malayi nuclear hormone receptor 0.0126 0.4782 0.5755
Loa Loa (eye worm) hypothetical protein 0.0066 0.0512 0.0616
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0126 0.4782 0.5755
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0126 0.4782 0.5755
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0126 0.4782 0.5755
Onchocerca volvulus Bile acid receptor homolog 0.0126 0.4782 1
Brugia malayi Nuclear hormone receptor-like 1 0.0066 0.0512 0.0616
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0126 0.4782 0.5755
Schistosoma mansoni retinoic acid receptor RXR 0.0126 0.4782 0.4782
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0126 0.4782 0.4782
Schistosoma mansoni coup transcription factor 0.0126 0.4782 0.4782
Echinococcus multilocularis FTZ F1 alpha 0.0126 0.4782 0.4782
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0126 0.4782 0.5755
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0126 0.4782 0.5755
Brugia malayi Nuclear hormone receptor-like 1 0.0066 0.0512 0.0616
Brugia malayi nuclear receptor NHR-88 0.0126 0.4782 0.5755
Brugia malayi Steroid receptor seven-up type 2 0.0126 0.4782 0.5755
Brugia malayi Nuclear hormone receptor-like 1 0.0126 0.4782 0.5755
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0126 0.4782 0.4782
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0126 0.4782 0.5755
Echinococcus multilocularis muscleblind protein 1 0.0175 0.831 0.831
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0126 0.4782 0.4782
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0126 0.4782 0.4782
Loa Loa (eye worm) steroid hormone receptor 0.0126 0.4782 0.5755

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -6.388 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) -5.937 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the K-562 Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.786 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) -5.778 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) -5.753 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) -5.733 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) -5.733 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) -5.722 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) -5.705 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
GI50 (functional) -5.638 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) -5.429 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) -4.882 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

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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