Detailed information for compound 1771582

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 585.448 | Formula: C30H25BrN4O4
  • H donors: 0 H acceptors: 4 LogP: 4.9 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(c(c1)OCc1nnn(c1)Cc1ccc(cc1)Br)C(=O)c1ccc(=O)n(c1)c1ccccc1C
  • InChi: 1S/C30H25BrN4O4/c1-20-5-3-4-6-27(20)35-17-22(9-14-29(35)36)30(37)26-13-12-25(38-2)15-28(26)39-19-24-18-34(33-32-24)16-21-7-10-23(31)11-8-21/h3-15,17-18H,16,19H2,1-2H3
  • InChiKey: KWRJRQCQVNMGTA-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
Loa Loa (eye worm) hypothetical protein 0.0166 0.6036 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0166 0.6036 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0166 0.6036 1
Schistosoma mansoni RAR-like nuclear receptor 0.0166 0.6036 0.6036
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0166 0.6036 1
Onchocerca volvulus 0.0166 0.6036 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0166 0.6036 1
Loa Loa (eye worm) hypothetical protein 0.0166 0.6036 1
Brugia malayi nuclear receptor RXR 0.0088 0.3039 0.5035
Schistosoma mansoni nuclear hormone receptor 0.0079 0.268 0.268
Loa Loa (eye worm) hypothetical protein 0.0088 0.3039 0.5035
Brugia malayi ecdysone receptor 0.0079 0.268 0.444
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0042 0.1285 0.213
Loa Loa (eye worm) hypothetical protein 0.0088 0.3039 0.5035
Schistosoma mansoni nuclear hormone receptor 0.0079 0.268 0.268
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0166 0.6036 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0166 0.6036 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0166 0.6036 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0166 0.6036 1
Echinococcus granulosus voltage gated potassium channel 0.0012 0.0147 0.0244
Brugia malayi Nuclear hormone receptor E75 0.0079 0.268 0.444
Echinococcus multilocularis FTZ F1 alpha 0.0166 0.6036 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0166 0.6036 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0079 0.268 0.444
Loa Loa (eye worm) hypothetical protein 0.0079 0.268 0.444
Brugia malayi hypothetical protein 0.0088 0.3039 0.5035
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0166 0.6036 1
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.1433 0.1433
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0079 0.268 0.444
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0042 0.1285 0.213
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.0147 0.0244
Loa Loa (eye worm) hypothetical protein 0.0079 0.268 0.444
Brugia malayi steroid hormone receptor 0.0166 0.6036 1
Echinococcus granulosus FTZ F1 alpha 0.0166 0.6036 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0166 0.6036 0.6036
Loa Loa (eye worm) hypothetical protein 0.0079 0.268 0.444
Loa Loa (eye worm) hypothetical protein 0.0079 0.268 0.444
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0166 0.6036 1
Loa Loa (eye worm) steroid hormone receptor 0.0166 0.6036 1
Brugia malayi Steroid receptor seven-up type 2 0.0166 0.6036 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.268 0.444
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0088 0.3039 0.5035
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0166 0.6036 1
Brugia malayi ecdysteroid receptor 0.0166 0.6036 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0166 0.6036 0.6036
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0166 0.6036 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.268 0.444
Brugia malayi orphan nuclear receptor NR2E1 0.0079 0.268 0.444
Echinococcus multilocularis thyroid hormone receptor alpha 0.0166 0.6036 1
Schistosoma mansoni nuclear receptor 0.0079 0.268 0.268
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0079 0.268 0.268
Schistosoma mansoni steroid hormone receptor ad4bp 0.0166 0.6036 0.6036
Loa Loa (eye worm) hypothetical protein 0.0088 0.3039 0.5035
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0166 0.6036 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0079 0.268 0.444
Loa Loa (eye worm) hypothetical protein 0.0079 0.268 0.444
Schistosoma mansoni thyroid hormone receptor 0.0166 0.6036 0.6036
Brugia malayi Nuclear hormone receptor-like 1 0.0166 0.6036 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.268 0.444
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0079 0.268 0.268
Echinococcus granulosus thyroid hormone receptor alpha 0.0079 0.268 0.444
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0166 0.6036 0.6036
Schistosoma mansoni nuclear receptor 0.0079 0.268 0.268
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0166 0.6036 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0079 0.268 0.444
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0147 0.0147
Schistosoma mansoni retinoic acid receptor RXR 0.0166 0.6036 0.6036
Echinococcus granulosus Nuclear hormone receptor HR96 0.0079 0.268 0.444
Onchocerca volvulus Bile acid receptor homolog 0.0166 0.6036 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0166 0.6036 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0088 0.3039 0.5035
Echinococcus granulosus nuclear receptor nhr 48 0.0079 0.268 0.444
Brugia malayi nuclear receptor NHR-88 0.0166 0.6036 1
Schistosoma mansoni nuclear receptor nhr-48 0.0079 0.268 0.268
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0088 0.3039 0.3039
Loa Loa (eye worm) hypothetical protein 0.0166 0.6036 1
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0147 0.0147
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0166 0.6036 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0166 0.6036 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0166 0.6036 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0079 0.268 0.444
Brugia malayi nuclear receptor NHR-67 0.0079 0.268 0.444
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0079 0.268 0.444
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0166 0.6036 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0166 0.6036 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0166 0.6036 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.268 0.444
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0166 0.6036 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.118 1
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.1433 0.1433
Brugia malayi nuclear receptor NHR-88 0.0079 0.268 0.444
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0166 0.6036 1
Loa Loa (eye worm) hypothetical protein 0.0166 0.6036 1
Schistosoma mansoni zinc finger protein 0.0079 0.268 0.268
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0166 0.6036 0.6036
Brugia malayi hypothetical protein 0.0079 0.268 0.444
Brugia malayi nuclear hormone receptor 0.0079 0.268 0.444
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0166 0.6036 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0166 0.6036 0.6036
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0079 0.268 0.444
Brugia malayi Nuclear hormone receptor-like 1 0.0088 0.3039 0.5035
Loa Loa (eye worm) hypothetical protein 0.0166 0.6036 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.3039 0.5035
Brugia malayi nuclear hormone receptor family member odr-7 0.0079 0.268 0.444
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0166 0.6036 0.6036
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0012 0.0147 0.0244
Brugia malayi nuclear hormone receptor 0.0166 0.6036 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0147 0.0244
Brugia malayi nuclear receptor RXR 0.0079 0.268 0.444
Loa Loa (eye worm) hypothetical protein 0.0079 0.268 0.444
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.118 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0079 0.268 0.444
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0042 0.1285 0.213
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.0147 0.0244
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0166 0.6036 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0079 0.268 0.444
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0166 0.6036 1
Brugia malayi Nuclear hormone receptor-like 1 0.0088 0.3039 0.5035
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0079 0.268 0.444
Brugia malayi Nuclear hormone receptor E75 0.0079 0.268 0.444
Schistosoma mansoni coup transcription factor 0.0166 0.6036 0.6036
Loa Loa (eye worm) hypothetical protein 0.0088 0.3039 0.5035
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0088 0.3039 0.3039
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0088 0.3039 0.5035
Onchocerca volvulus Protein ultraspiracle homolog 0.0166 0.6036 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.268 0.444
Trypanosoma brucei RNA helicase, putative 0.027 1 0.5
Loa Loa (eye worm) nuclear receptor NHR-67 0.0079 0.268 0.444
Loa Loa (eye worm) hypothetical protein 0.0079 0.268 0.444
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0166 0.6036 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0166 0.6036 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0166 0.6036 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.268 0.444
Echinococcus granulosus ecdysone induced protein 78C 0.0166 0.6036 1
Brugia malayi hypothetical protein 0.0079 0.268 0.444
Brugia malayi conserved hypotetical protein 0.0079 0.268 0.444
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0166 0.6036 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0166 0.6036 1
Loa Loa (eye worm) hypothetical protein 0.0166 0.6036 1
Loa Loa (eye worm) DR-78 0.0079 0.268 0.444
Loa Loa (eye worm) hypothetical protein 0.0166 0.6036 1
Echinococcus multilocularis voltage gated potassium channel 0.0012 0.0147 0.0244
Loa Loa (eye worm) nuclear hormone receptor 0.0079 0.268 0.444
Schistosoma mansoni nuclear hormone receptor 0.0166 0.6036 0.6036
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0166 0.6036 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.1074 0.1779
Loa Loa (eye worm) hypothetical protein 0.0166 0.6036 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0079 0.268 0.444
Brugia malayi nuclear hormone receptor family member nhr-6 0.0079 0.268 0.444
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0166 0.6036 1
Brugia malayi hypothetical protein 0.0088 0.3039 0.5035
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0166 0.6036 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0166 0.6036 1
Schistosoma mansoni thyroid hormone receptor 0.0166 0.6036 0.6036
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0042 0.1285 0.213
Brugia malayi tailless protein 0.0079 0.268 0.444

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.47 uM Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay ChEMBL. 23920246
IC50 (functional) > 30 uM Cytotoxicity against human SW480 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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