Detailed information for compound 1771579

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 506.552 | Formula: C30H26N4O4
  • H donors: 0 H acceptors: 4 LogP: 4.21 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(c(c1)OCc1nnn(c1)Cc1ccccc1)C(=O)c1ccc(=O)n(c1)c1ccccc1C
  • InChi: 1S/C30H26N4O4/c1-21-8-6-7-11-27(21)34-18-23(12-15-29(34)35)30(36)26-14-13-25(37-2)16-28(26)38-20-24-19-33(32-31-24)17-22-9-4-3-5-10-22/h3-16,18-19H,17,20H2,1-2H3
  • InChiKey: LWMYVKDLEYYIKA-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 nuclear receptor 2DBD gamma 0.0078 0.4437 0.4437
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0087 0.5032 0.5032
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0087 0.5032 0.5032
Loa Loa (eye worm) hypothetical protein 0.0078 0.4437 0.4437
Schistosoma mansoni nuclear receptor nhr-48 0.0078 0.4437 0.4437
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0247 0.0247
Loa Loa (eye worm) hypothetical protein 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.5032 0.5032
Brugia malayi Nuclear hormone receptor-like 1 0.0165 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0165 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0165 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0165 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.0078 0.4437 0.4437
Loa Loa (eye worm) hypothetical protein 0.0078 0.4437 0.4437
Loa Loa (eye worm) hypothetical protein 0.0165 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0078 0.4437 0.4437
Brugia malayi photoreceptor-specific nuclear receptor 0.0165 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0165 1 1
Onchocerca volvulus 0.0165 1 1
Brugia malayi hypothetical protein 0.0087 0.5032 0.5032
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0165 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0078 0.4437 0.4437
Brugia malayi nuclear hormone receptor 0.0165 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0078 0.4437 0.4437
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.4437 0.4437
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0165 1 1
Brugia malayi hypothetical protein 0.0078 0.4437 0.4437
Echinococcus multilocularis voltage gated potassium channel 0.0012 0.0247 0.0247
Brugia malayi hypothetical protein 0.0087 0.5032 0.5032
Schistosoma mansoni nuclear hormone receptor 0.0078 0.4437 0.4437
Loa Loa (eye worm) hypothetical protein 0.0165 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0165 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0078 0.4437 0.4437
Brugia malayi hypothetical protein 0.0078 0.4437 0.4437
Onchocerca volvulus Protein ultraspiracle homolog 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.4437 0.4437
Brugia malayi orphan nuclear receptor NR2E1 0.0078 0.4437 0.4437
Brugia malayi tailless protein 0.0078 0.4437 0.4437
Schistosoma mansoni nuclear hormone receptor 0.0078 0.4437 0.4437
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.4437 0.4437
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0042 0.2153 0.2153
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0165 1 1
Brugia malayi nuclear receptor RXR 0.0078 0.4437 0.4437
Echinococcus granulosus ecdysone induced protein 78C 0.0165 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.4437 0.4437
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0165 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.4437 0.4437
Brugia malayi Nuclear hormone receptor E75 0.0078 0.4437 0.4437
Brugia malayi steroid hormone receptor 0.0165 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0165 1 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0012 0.0247 0.0247
Schistosoma mansoni steroid hormone receptor ad4bp 0.0165 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0078 0.4437 0.4437
Schistosoma mansoni thyroid hormone receptor 0.0165 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0165 1 1
Echinococcus granulosus voltage gated potassium channel 0.0012 0.0247 0.0247
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.4437 0.4437
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0165 1 1
Brugia malayi nuclear receptor NHR-67 0.0078 0.4437 0.4437
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0042 0.2153 0.2153
Loa Loa (eye worm) DR-78 0.0078 0.4437 0.4437
Loa Loa (eye worm) hypothetical protein 0.0078 0.4437 0.4437
Brugia malayi conserved hypotetical protein 0.0078 0.4437 0.4437
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0165 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0087 0.5032 0.5032
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.1976 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.5032 0.5032
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0165 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0078 0.4437 0.4437
Echinococcus granulosus FTZ F1 alpha 0.0165 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.5032 0.5032
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0087 0.5032 0.5032
Loa Loa (eye worm) hypothetical protein 0.0087 0.5032 0.5032
Schistosoma mansoni thyroid hormone receptor 0.0165 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0247 0.0247
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0165 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0165 1 1
Brugia malayi nuclear receptor NHR-88 0.0165 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0247 0.0247
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0165 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0165 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0078 0.4437 0.4437
Schistosoma mansoni nuclear receptor 0.0078 0.4437 0.4437
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0165 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.0247 0.0247
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0165 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0078 0.4437 0.4437
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0165 1 1
Brugia malayi nuclear hormone receptor 0.0078 0.4437 0.4437
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0165 1 1
Schistosoma mansoni nuclear receptor 0.0078 0.4437 0.4437
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0165 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0087 0.5032 0.5032
Echinococcus multilocularis FTZ F1 alpha 0.0165 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0078 0.4437 0.4437
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.0247 0.0247
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0165 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0087 0.5032 0.5032
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0165 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0078 0.4437 0.4437
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0078 0.4437 0.4437
Loa Loa (eye worm) hypothetical protein 0.0078 0.4437 0.4437
Schistosoma mansoni nuclear hormone receptor 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.1798 0.1798
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0165 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0078 0.4437 0.4437
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0042 0.2153 0.2153
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0078 0.4437 0.4437
Schistosoma mansoni RAR-like nuclear receptor 0.0165 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0042 0.2153 0.2153
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0165 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.4437 0.4437
Brugia malayi Nuclear hormone receptor E75 0.0078 0.4437 0.4437
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0165 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0078 0.4437 0.4437
Loa Loa (eye worm) hypothetical protein 0.0078 0.4437 0.4437
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.2399 0.2399
Brugia malayi nuclear hormone receptor family member nhr-6 0.0078 0.4437 0.4437
Loa Loa (eye worm) nuclear hormone receptor 0.0078 0.4437 0.4437
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.1976 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0165 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0078 0.4437 0.4437
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0165 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0165 1 1
Brugia malayi nuclear receptor NHR-88 0.0078 0.4437 0.4437
Brugia malayi nuclear receptor RXR 0.0087 0.5032 0.5032
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0165 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0087 0.5032 0.5032
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.2399 0.2399
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0165 1 1
Brugia malayi ecdysone receptor 0.0078 0.4437 0.4437
Loa Loa (eye worm) hypothetical protein 0.0165 1 1
Schistosoma mansoni coup transcription factor 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.5032 0.5032
Schistosoma mansoni zinc finger protein 0.0078 0.4437 0.4437
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0165 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0165 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0078 0.4437 0.4437
Loa Loa (eye worm) steroid hormone receptor 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.4437 0.4437
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0165 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.51 uM Cytotoxicity against human SW480 cells after 48 hrs by MTT assay ChEMBL. 23920246
IC50 (functional) > 30 uM Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay ChEMBL. 23920246

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23920246

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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