Detailed information for compound 1884460

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 499.515 | Formula: C28H25N3O6
  • H donors: 0 H acceptors: 4 LogP: 4.55 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)cc(c1)c1nnc(o1)[C@@]1(Cc2ccccc2)OC(=O)N(C1=O)[C@@H](c1ccccc1)C
  • InChi: 1S/C28H25N3O6/c1-18(20-12-8-5-9-13-20)31-26(32)28(37-27(31)33,17-19-10-6-4-7-11-19)25-30-29-24(36-25)21-14-22(34-2)16-23(15-21)35-3/h4-16,18H,17H2,1-3H3/t18-,28-/m1/s1
  • InChiKey: HIVDHOVSADNOOW-KWMCUTETSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL References
Homo sapiens progesterone receptor Starlite/ChEMBL References
Homo sapiens estrogen receptor 1 Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 2 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens androgen receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858

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
Onchocerca volvulus Protein ultraspiracle homolog 0.0047 0.9308 0.5
Schistosoma mansoni nuclear hormone receptor 0.0047 0.9308 0.9308
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0047 0.9308 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0047 0.9308 0.9308
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0047 0.9308 1
Schistosoma mansoni RAR-like nuclear receptor 0.0047 0.9308 0.9308
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0047 0.9308 0.9308
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0047 0.9308 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.7051 0.5
Brugia malayi nuclear receptor NHR-88 0.0047 0.9308 1
Onchocerca volvulus 0.0047 0.9308 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0047 0.9308 1
Loa Loa (eye worm) steroid hormone receptor 0.0047 0.9308 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0047 0.9308 1
Schistosoma mansoni coup transcription factor 0.0047 0.9308 0.9308
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.8282 0.8898
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0047 0.9308 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0047 0.9308 1
Brugia malayi Steroid receptor seven-up type 2 0.0047 0.9308 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0047 0.9308 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0047 0.9308 1
Echinococcus granulosus FTZ F1 alpha 0.0047 0.9308 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.9308 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0047 0.9308 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.9308 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0047 0.9308 0.9308
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0047 0.9308 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.5811 0.6244
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0047 0.9308 0.9308
Loa Loa (eye worm) hypothetical protein 0.0047 0.9308 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0047 0.9308 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0047 0.9308 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.9308 1
Schistosoma mansoni thyroid hormone receptor 0.0047 0.9308 0.9308
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0047 0.9308 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0047 0.9308 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0047 0.9308 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.9308 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0047 0.9308 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0047 0.9308 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.9308 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0047 0.9308 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0047 0.9308 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0047 0.9308 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0047 0.9308 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0047 0.9308 1
Onchocerca volvulus Bile acid receptor homolog 0.0047 0.9308 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.7051 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0047 0.9308 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.8282 0.8898
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.8282 0.8898
Echinococcus multilocularis FTZ F1 alpha 0.0047 0.9308 1
Brugia malayi Nuclear hormone receptor-like 1 0.0047 0.9308 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.9308 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0047 0.9308 0.9308
Schistosoma mansoni thyroid hormone receptor 0.0047 0.9308 0.9308
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0047 0.9308 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0047 0.9308 1
Brugia malayi steroid hormone receptor 0.0047 0.9308 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0047 0.9308 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0047 0.9308 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.9308 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0047 0.9308 0.9308
Brugia malayi ecdysteroid receptor 0.0047 0.9308 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0047 0.9308 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0047 0.9308 1
Echinococcus granulosus ecdysone induced protein 78C 0.0047 0.9308 1
Schistosoma mansoni retinoic acid receptor RXR 0.0047 0.9308 0.9308
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0047 0.9308 1
Brugia malayi nuclear hormone receptor 0.0047 0.9308 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0047 0.9308 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.8282 0.8898
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0047 0.9308 0.9308
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0047 0.9308 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0047 0.9308 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0047 0.9308 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0047 0.9308 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0047 0.9308 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.039 uM Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter assay ChEMBL. 24630411
IC50 (binding) > 5 uM Inhibition of androgen receptor (unknown origin) ChEMBL. 24630411
IC50 (binding) > 5 uM Inhibition of estrogen receptor (unknown origin) ChEMBL. 24630411
IC50 (binding) > 5 uM Inhibition of glucocorticoid receptor (unknown origin) ChEMBL. 24630411
IC50 (binding) > 5 uM Inhibition of progesterone receptor (unknown origin) ChEMBL. 24630411
IC50 (binding) > 13 uM Inhibition of human ERG (unknown origin) ChEMBL. 24630411
IC50 (ADMET) > 50 uM Inhibition of CYP3A4 (unknown origin) ChEMBL. 24630411
IC50 (ADMET) > 50 uM Inhibition of CYP2D6 (unknown origin) ChEMBL. 24630411
IC50 (ADMET) > 50 uM Inhibition of CYP2C9 (unknown origin) ChEMBL. 24630411
Stabilty (ADMET) = 64 % Metabolic stability in human liver microsomes assessed as compound remaining at 1 uM after 0.5 hrs ChEMBL. 24630411

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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