Detailed information for compound 281803

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.953 | Formula: C24H30ClNO3
  • H donors: 0 H acceptors: 1 LogP: 6.01 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(N(C(C)C)CCOc1ccc(cc1O/C(=C/c1ccccc1)/C(=O)C)Cl)C
  • InChi: 1S/C24H30ClNO3/c1-17(2)26(18(3)4)13-14-28-22-12-11-21(25)16-24(22)29-23(19(5)27)15-20-9-7-6-8-10-20/h6-12,15-18H,13-14H2,1-5H3/b23-15+
  • InChiKey: KZXRQDFPCORAKU-HZHRSRAPSA-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
Schistosoma mansoni steroid hormone receptor ad4bp 0.0808 0.0805 0.1207
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0381 0.033 0.0495
Brugia malayi nuclear receptor NHR-67 0.0381 0.033 0.0347
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0808 0.0805 0.1299
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0381 0.033 0.0495
Loa Loa (eye worm) hypothetical protein 0.0808 0.0805 0.0845
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0808 0.0805 0.1207
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0808 0.0805 0.1207
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0808 0.0805 0.1207
Schistosoma mansoni nuclear hormone receptor 0.0808 0.0805 0.1207
Loa Loa (eye worm) hypothetical protein 0.0381 0.033 0.0347
Schistosoma mansoni thyroid hormone receptor 0.0808 0.0805 0.1207
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0427 0.0381 0.0571
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0808 0.0805 0.0845
Onchocerca volvulus 0.0381 0.033 0.026
Brugia malayi nuclear receptor RXR 0.0427 0.0381 0.04
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0427 0.0381 0.0571
Echinococcus granulosus nuclear receptor nhr 48 0.0381 0.033 0.0495
Loa Loa (eye worm) hypothetical protein 0.0427 0.0381 0.04
Loa Loa (eye worm) nuclear hormone receptor 0.0381 0.033 0.0347
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0808 0.0805 0.0845
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0808 0.0805 0.1299
Brugia malayi Nuclear hormone receptor E75 0.0381 0.033 0.0347
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0808 0.0805 0.1299
Schistosoma mansoni retinoic acid receptor RXR 0.608 0.6673 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0381 0.033 0.0495
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0808 0.0805 0.0845
Loa Loa (eye worm) hypothetical protein 0.0427 0.0381 0.04
Loa Loa (eye worm) hypothetical protein 0.0808 0.0805 0.0845
Echinococcus granulosus Nuclear hormone receptor HR96 0.0381 0.033 0.0495
Loa Loa (eye worm) hypothetical protein 0.0808 0.0805 0.0845
Brugia malayi hypothetical protein 0.0381 0.033 0.0347
Echinococcus multilocularis ecdysone induced protein 78C 0.0808 0.0805 0.1299
Loa Loa (eye worm) hypothetical protein 0.0427 0.0381 0.04
Loa Loa (eye worm) hypothetical protein 0.0808 0.0805 0.0845
Echinococcus granulosus FTZ F1 alpha 0.0808 0.0805 0.1207
Loa Loa (eye worm) hypothetical protein 0.0381 0.033 0.0347
Brugia malayi Nuclear hormone receptor-like 1 0.0427 0.0381 0.04
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0808 0.0805 0.0845
Brugia malayi orphan nuclear receptor NR2E1 0.0381 0.033 0.0347
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0243 0.0176 0.0185
Brugia malayi nuclear hormone receptor 0.0808 0.0805 0.0845
Loa Loa (eye worm) hypothetical protein 0.0381 0.033 0.0347
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0808 0.0805 0.1207
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0381 0.033 0.026
Brugia malayi tailless protein 0.0381 0.033 0.0347
Brugia malayi nuclear hormone receptor 0.8642 0.9525 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0381 0.033 0.0495
Loa Loa (eye worm) hypothetical protein 0.0381 0.033 0.0347
Brugia malayi nuclear receptor NHR-88 0.0808 0.0805 0.0845
Loa Loa (eye worm) hypothetical protein 0.8261 0.9101 0.9555
Schistosoma mansoni nuclear receptor 0.0381 0.033 0.0495
Loa Loa (eye worm) hypothetical protein 0.0381 0.033 0.0347
Echinococcus multilocularis nuclear receptor nhr 48 0.0381 0.033 0.0533
Loa Loa (eye worm) hypothetical protein 0.0381 0.033 0.0347
Brugia malayi Nuclear hormone receptor-like 1 0.0808 0.0805 0.0845
Loa Loa (eye worm) nuclear receptor nhr-7B 0.8642 0.9525 1
Brugia malayi follicle stimulating hormone receptor 0.0243 0.0176 0.0185
Brugia malayi hypothetical protein 0.0427 0.0381 0.04
Schistosoma mansoni thyroid hormone receptor 0.0808 0.0805 0.1207
Loa Loa (eye worm) hypothetical protein 0.0381 0.033 0.0347
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0808 0.0805 0.1207
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0381 0.033 0.0533
Brugia malayi nuclear hormone receptor family member nhr-6 0.0381 0.033 0.0347
Brugia malayi nuclear hormone receptor family member odr-7 0.0381 0.033 0.0347
Schistosoma mansoni hypothetical protein 0.0167 0.0092 0.0138
Brugia malayi steroid hormone receptor 0.0808 0.0805 0.0845
Brugia malayi hypothetical protein 0.0149 0.0072 0.0075
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0808 0.0805 0.0845
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0381 0.033 0.0533
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0808 0.0805 0.1207
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0808 0.0805 0.1207
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0808 0.0805 0.1299
Echinococcus granulosus ecdysone induced protein 78C 0.0808 0.0805 0.1207
Loa Loa (eye worm) hypothetical protein 0.0149 0.0072 0.0075
Onchocerca volvulus 0.0808 0.0805 0.0739
Brugia malayi nuclear receptor RXR 0.0381 0.033 0.0347
Brugia malayi nuclear receptor NHR-88 0.0381 0.033 0.0347
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0808 0.0805 0.0845
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0808 0.0805 0.0845
Echinococcus multilocularis geminin 0.0167 0.0092 0.0148
Loa Loa (eye worm) hypothetical protein 0.0808 0.0805 0.0845
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0808 0.0805 0.0845
Brugia malayi photoreceptor-specific nuclear receptor 0.0808 0.0805 0.0845
Brugia malayi ecdysteroid receptor 0.0808 0.0805 0.0845
Loa Loa (eye worm) hypothetical protein 0.0427 0.0381 0.04
Echinococcus granulosus retinoic acid receptor rxr beta a 0.608 0.6673 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0808 0.0805 0.0845
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0808 0.0805 0.0845
Onchocerca volvulus Protein ultraspiracle homolog 0.0808 0.0805 0.0739
Schistosoma mansoni nuclear hormone receptor 0.0381 0.033 0.0495
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0808 0.0805 0.1207
Echinococcus multilocularis thyroid hormone receptor alpha 0.0808 0.0805 0.1299
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0808 0.0805 0.0845
Echinococcus granulosus geminin 0.0167 0.0092 0.0138
Onchocerca volvulus Bile acid receptor homolog 0.0808 0.0805 0.0739
Brugia malayi hypothetical protein 0.0381 0.033 0.0347
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0381 0.033 0.0347
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0808 0.0805 0.1207
Loa Loa (eye worm) hypothetical protein 0.0381 0.033 0.0347
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0808 0.0805 0.0845
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0381 0.033 0.0495
Loa Loa (eye worm) steroid hormone receptor 0.0808 0.0805 0.0845
Loa Loa (eye worm) hypothetical protein 0.0427 0.0381 0.04
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0808 0.0805 0.0845
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0427 0.0381 0.0571
Loa Loa (eye worm) hypothetical protein 0.0808 0.0805 0.0845
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0381 0.033 0.026
Schistosoma mansoni nuclear receptor nhr-48 0.0381 0.033 0.0495
Loa Loa (eye worm) hypothetical protein 0.0381 0.033 0.0347
Schistosoma mansoni coup transcription factor 0.0808 0.0805 0.1207
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0381 0.033 0.0533
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0808 0.0805 0.0845
Onchocerca volvulus 0.0381 0.033 0.026
Brugia malayi Steroid receptor seven-up type 2 0.0808 0.0805 0.0845
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0808 0.0805 0.0845
Echinococcus granulosus thyroid hormone receptor alpha 0.0381 0.033 0.0495
Loa Loa (eye worm) hypothetical protein 0.0381 0.033 0.0347
Loa Loa (eye worm) nuclear receptor NHR-67 0.0381 0.033 0.0347
Schistosoma mansoni nuclear receptor 0.0381 0.033 0.0495
Brugia malayi conserved hypotetical protein 0.0381 0.033 0.0347
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0808 0.0805 0.0845
Schistosoma mansoni zinc finger protein 0.0381 0.033 0.0495
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0808 0.0805 0.1299
Loa Loa (eye worm) hypothetical protein 0.0381 0.033 0.0347
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.5653 0.6198 1
Brugia malayi Nuclear hormone receptor E75 0.0381 0.033 0.0347
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0427 0.0381 0.04
Schistosoma mansoni RAR-like nuclear receptor 0.0808 0.0805 0.1207
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0808 0.0805 0.1207
Schistosoma mansoni nuclear hormone receptor 0.0381 0.033 0.0495
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0808 0.0805 0.1299
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0808 0.0805 0.0845
Loa Loa (eye worm) hypothetical protein 0.0808 0.0805 0.0845
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0427 0.0381 0.0615
Loa Loa (eye worm) hypothetical protein 0.0381 0.033 0.0347
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0808 0.0805 0.0845
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0808 0.0805 0.1207
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0381 0.033 0.0533
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0808 0.0805 0.0845
Loa Loa (eye worm) DR-78 0.0381 0.033 0.0347
Loa Loa (eye worm) hypothetical protein 0.0808 0.0805 0.0845
Brugia malayi Nuclear hormone receptor-like 1 0.0427 0.0381 0.04
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0808 0.0805 0.0845
Loa Loa (eye worm) hypothetical protein 0.0381 0.033 0.0347
Brugia malayi hypothetical protein 0.0427 0.0381 0.04
Schistosoma mansoni hypothetical protein 0.0167 0.0092 0.0138
Echinococcus multilocularis FTZ F1 alpha 0.0808 0.0805 0.1299
Brugia malayi ecdysone receptor 0.0381 0.033 0.0347
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0808 0.0805 0.1207

Activities

Activity type Activity value Assay description Source Reference
EC30 (functional) = 2 ug ml-1 Tested in vitro for antiarrhythmic activity in isolated rabbit atria ChEMBL. 3572966
ED50 (functional) = 0.62 mg kg-1 Antiarrhythmic activity ( protection against CaCl2 induced ventricular fibrillation ) in anesthetized rat administered intravenously ChEMBL. 3572966
LD50 (ADMET) = 165 mg kg-1 The compound was tested for acute toxicity when given intraperitoneally in mouse. ChEMBL. 3572966
LD50 (ADMET) = 165 mg kg-1 The compound was tested for acute toxicity when given intraperitoneally in mouse. ChEMBL. 3572966

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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