Detailed information for compound 933249

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.382 | Formula: C22H19FO5
  • H donors: 0 H acceptors: 2 LogP: 3.75 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C[C@@H]2[C@H](O1)[C@H]([C@H](O2)Cc1ccccc1)OC(=O)/C=C/c1ccc(cc1)F
  • InChi: 1S/C22H19FO5/c23-16-9-6-14(7-10-16)8-11-19(24)27-21-17(12-15-4-2-1-3-5-15)26-18-13-20(25)28-22(18)21/h1-11,17-18,21-22H,12-13H2/b11-8+/t17-,18-,21+,22+/m1/s1
  • InChiKey: DCAPXHVGTTUPFF-CWDXBIFSSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 0.0217 0.4277 0.4277
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0217 0.4277 0.4152
Loa Loa (eye worm) hypothetical protein 0.046 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.046 1 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0217 0.4277 0.4204
Schistosoma mansoni zinc finger protein 0.0217 0.4277 0.4152
Brugia malayi Nuclear hormone receptor E75 0.0217 0.4277 0.4204
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.046 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0217 0.4277 0.4204
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0038 0.0064 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0217 0.4277 0.4204
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.046 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.046 1 1
Schistosoma mansoni nuclear hormone receptor 0.0217 0.4277 0.4152
Onchocerca volvulus Bile acid receptor homolog 0.046 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.046 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0217 0.4277 0.4204
Loa Loa (eye worm) nuclear hormone receptor 0.0217 0.4277 0.4277
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.046 1 1
Schistosoma mansoni coup transcription factor 0.046 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0217 0.4277 0.4152
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0243 0.489 0.489
Loa Loa (eye worm) steroid hormone receptor 0.046 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.046 1 1
Loa Loa (eye worm) hypothetical protein 0.046 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.046 1 1
Brugia malayi nuclear receptor NHR-67 0.0217 0.4277 0.4204
Brugia malayi nuclear receptor NHR-88 0.046 1 1
Brugia malayi nuclear receptor RXR 0.0243 0.489 0.4824
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0041 0.0127 0.0127
Brugia malayi Nuclear hormone receptor-like 1 0.0243 0.489 0.4824
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.046 1 1
Loa Loa (eye worm) hypothetical protein 0.0217 0.4277 0.4277
Brugia malayi Nuclear hormone receptor family member nhr-3 0.046 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.046 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.046 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.046 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.046 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.046 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.046 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0217 0.4277 0.4204
Echinococcus granulosus thyroid hormone receptor alpha 0.0217 0.4277 0.4204
Loa Loa (eye worm) hypothetical protein 0.046 1 1
Loa Loa (eye worm) hypothetical protein 0.0217 0.4277 0.4277
Loa Loa (eye worm) hypothetical protein 0.0243 0.489 0.489
Loa Loa (eye worm) hypothetical protein 0.046 1 1
Brugia malayi hypothetical protein 0.0243 0.489 0.4824
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.046 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.046 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0243 0.489 0.4824
Loa Loa (eye worm) hypothetical protein 0.0243 0.489 0.489
Loa Loa (eye worm) hypothetical protein 0.046 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.046 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0038 0.0064 0.5
Brugia malayi nuclear hormone receptor family member nhr-6 0.0217 0.4277 0.4204
Brugia malayi Nuclear hormone receptor family member nhr-14 0.046 1 1
Brugia malayi Steroid receptor seven-up type 2 0.046 1 1
Brugia malayi nuclear hormone receptor 0.046 1 1
Loa Loa (eye worm) DR-78 0.0217 0.4277 0.4277
Loa Loa (eye worm) hypothetical protein 0.046 1 1
Loa Loa (eye worm) hypothetical protein 0.0217 0.4277 0.4277
Loa Loa (eye worm) hypothetical protein 0.0217 0.4277 0.4277
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.046 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.0217 0.4277 0.4152
Brugia malayi Nuclear hormone receptor family member nhr-19 0.046 1 1
Loa Loa (eye worm) hypothetical protein 0.0243 0.489 0.489
Loa Loa (eye worm) hypothetical protein 0.0217 0.4277 0.4277
Echinococcus granulosus Nuclear hormone receptor HR96 0.0217 0.4277 0.4204
Loa Loa (eye worm) hypothetical protein 0.0217 0.4277 0.4277
Loa Loa (eye worm) hypothetical protein 0.046 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.046 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0243 0.489 0.4778
Brugia malayi hypothetical protein 0.0217 0.4277 0.4204
Echinococcus granulosus nuclear receptor 2DBD gamma 0.046 1 1
Loa Loa (eye worm) hypothetical protein 0.0217 0.4277 0.4277
Brugia malayi Nuclear hormone receptor family member nhr-1 0.046 1 1
Brugia malayi Nuclear hormone receptor E75 0.0217 0.4277 0.4204
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.046 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0217 0.4277 0.4204
Loa Loa (eye worm) hypothetical protein 0.0217 0.4277 0.4277
Echinococcus granulosus nuclear receptor 2DBD gamma 0.046 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.046 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.046 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0217 0.4277 0.4204
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.046 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.046 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0217 0.4277 0.4204
Loa Loa (eye worm) hypothetical protein 0.0217 0.4277 0.4277
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0217 0.4277 0.4204
Schistosoma mansoni nuclear hormone receptor 0.046 1 1
Loa Loa (eye worm) hypothetical protein 0.0217 0.4277 0.4277
Brugia malayi nuclear receptor NHR-88 0.0217 0.4277 0.4204
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0217 0.4277 0.4204
Echinococcus granulosus nuclear receptor nhr 48 0.0217 0.4277 0.4204
Echinococcus granulosus FTZ F1 alpha 0.046 1 1
Schistosoma mansoni nuclear receptor 0.0217 0.4277 0.4152
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0243 0.489 0.4778
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.046 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.046 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.046 1 1
Loa Loa (eye worm) hypothetical protein 0.0217 0.4277 0.4277
Brugia malayi hypothetical protein 0.0217 0.4277 0.4204
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.046 1 1
Loa Loa (eye worm) hypothetical protein 0.046 1 1
Onchocerca volvulus 0.046 1 1
Brugia malayi tailless protein 0.0217 0.4277 0.4204
Schistosoma mansoni steroid hormone receptor ad4bp 0.046 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.046 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.046 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.046 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.046 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0217 0.4277 0.4277
Brugia malayi Nuclear hormone receptor-like 1 0.046 1 1
Echinococcus multilocularis FTZ F1 alpha 0.046 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0217 0.4277 0.4277
Brugia malayi nuclear hormone receptor 0.0217 0.4277 0.4204
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.046 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.046 1 1
Brugia malayi conserved hypotetical protein 0.0217 0.4277 0.4204
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0243 0.489 0.4824
Brugia malayi orphan nuclear receptor NR2E1 0.0217 0.4277 0.4204
Loa Loa (eye worm) hypothetical protein 0.0243 0.489 0.489
Schistosoma mansoni nuclear hormone receptor 0.0217 0.4277 0.4152
Brugia malayi steroid hormone receptor 0.046 1 1
Loa Loa (eye worm) hypothetical protein 0.0243 0.489 0.489
Schistosoma mansoni thyroid hormone receptor 0.046 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.046 1 1
Loa Loa (eye worm) hypothetical protein 0.0217 0.4277 0.4277
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0217 0.4277 0.4204
Brugia malayi hypothetical protein 0.0243 0.489 0.4824
Echinococcus granulosus retinoic acid receptor rxr beta a 0.046 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.046 1 1
Schistosoma mansoni nuclear receptor 0.0217 0.4277 0.4152
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.046 1 1
Brugia malayi ecdysone receptor 0.0217 0.4277 0.4204
Echinococcus multilocularis ecdysone induced protein 78C 0.046 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.046 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0243 0.489 0.4824
Brugia malayi nuclear receptor RXR 0.0217 0.4277 0.4204
Schistosoma mansoni thyroid hormone receptor 0.046 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.25 uM Cytotoxicity against human K562 cells after 72 hrs by MTT assay ChEMBL. 25259516
IC50 (functional) = 28.99 uM Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay ChEMBL. 25259516

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25259516

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.