Detailed information for compound 933945

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 591.072 | Formula: C32H32ClFN4O4
  • H donors: 1 H acceptors: 2 LogP: 6.12 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2c(ccnc2cc1OCCCN1CCCC1)Oc1ccc(cc1F)CC(=O)N/N=C/c1ccc(cc1)Cl
  • InChi: 1S/C32H32ClFN4O4/c1-40-30-19-25-27(20-31(30)41-16-4-15-38-13-2-3-14-38)35-12-11-28(25)42-29-10-7-23(17-26(29)34)18-32(39)37-36-21-22-5-8-24(33)9-6-22/h5-12,17,19-21H,2-4,13-16,18H2,1H3,(H,37,39)/b36-21+
  • InChiKey: VXFKXGMEBXBHBS-QLQYKETESA-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 thyroid hormone receptor 0.0475 1 1
Brugia malayi nuclear receptor RXR 0.0224 0.4302 0.4233
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0475 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0251 0.4912 0.4851
Echinococcus multilocularis ecdysone induced protein 78C 0.0475 1 1
Brugia malayi ecdysone receptor 0.0224 0.4302 0.4233
Schistosoma mansoni nuclear receptor 0.0224 0.4302 0.4184
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0475 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0475 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0475 1 1
Brugia malayi hypothetical protein 0.0251 0.4912 0.4851
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0224 0.4302 0.4233
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0475 1 1
Loa Loa (eye worm) hypothetical protein 0.0224 0.4302 0.4302
Schistosoma mansoni thyroid hormone receptor 0.0475 1 1
Brugia malayi steroid hormone receptor 0.0475 1 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.4912 0.4912
Schistosoma mansoni nuclear hormone receptor 0.0224 0.4302 0.4184
Loa Loa (eye worm) hypothetical protein 0.0251 0.4912 0.4912
Brugia malayi orphan nuclear receptor NR2E1 0.0224 0.4302 0.4233
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0251 0.4912 0.4851
Brugia malayi conserved hypotetical protein 0.0224 0.4302 0.4233
Echinococcus granulosus ecdysone induced protein 78C 0.0475 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0475 1 1
Brugia malayi nuclear hormone receptor 0.0224 0.4302 0.4233
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0224 0.4302 0.4302
Echinococcus multilocularis FTZ F1 alpha 0.0475 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0475 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0224 0.4302 0.4302
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0475 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0475 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0475 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0475 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0475 1 1
Brugia malayi tailless protein 0.0224 0.4302 0.4233
Onchocerca volvulus 0.0475 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0475 1 1
Loa Loa (eye worm) hypothetical protein 0.0475 1 1
Loa Loa (eye worm) hypothetical protein 0.0224 0.4302 0.4302
Brugia malayi hypothetical protein 0.0224 0.4302 0.4233
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0475 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0475 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0475 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0251 0.4912 0.4807
Schistosoma mansoni nuclear receptor 0.0224 0.4302 0.4184
Echinococcus granulosus FTZ F1 alpha 0.0475 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.0224 0.4302 0.4233
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0224 0.4302 0.4233
Brugia malayi nuclear receptor NHR-88 0.0224 0.4302 0.4233
Loa Loa (eye worm) hypothetical protein 0.0224 0.4302 0.4302
Schistosoma mansoni nuclear hormone receptor 0.0475 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0224 0.4302 0.4233
Loa Loa (eye worm) hypothetical protein 0.0224 0.4302 0.4302
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0224 0.4302 0.4233
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0475 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0224 0.4302 0.4233
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0475 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0475 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0475 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0475 1 1
Loa Loa (eye worm) hypothetical protein 0.0224 0.4302 0.4302
Echinococcus multilocularis nuclear receptor nhr 48 0.0224 0.4302 0.4233
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0475 1 1
Brugia malayi Nuclear hormone receptor E75 0.0224 0.4302 0.4233
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0475 1 1
Loa Loa (eye worm) hypothetical protein 0.0224 0.4302 0.4302
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0475 1 1
Brugia malayi hypothetical protein 0.0224 0.4302 0.4233
Loa Loa (eye worm) hypothetical protein 0.0224 0.4302 0.4302
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0475 1 1
Loa Loa (eye worm) hypothetical protein 0.0475 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0251 0.4912 0.4807
Echinococcus granulosus Nuclear hormone receptor HR96 0.0224 0.4302 0.4233
Loa Loa (eye worm) hypothetical protein 0.0224 0.4302 0.4302
Loa Loa (eye worm) hypothetical protein 0.0251 0.4912 0.4912
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0475 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.0224 0.4302 0.4184
Loa Loa (eye worm) hypothetical protein 0.0224 0.4302 0.4302
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0475 1 1
Loa Loa (eye worm) hypothetical protein 0.0224 0.4302 0.4302
Loa Loa (eye worm) hypothetical protein 0.0475 1 1
Loa Loa (eye worm) DR-78 0.0224 0.4302 0.4302
Brugia malayi nuclear hormone receptor 0.0475 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0475 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0475 1 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0224 0.4302 0.4233
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.006 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0475 1 1
Loa Loa (eye worm) hypothetical protein 0.0475 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0251 0.4912 0.4851
Loa Loa (eye worm) hypothetical protein 0.0251 0.4912 0.4912
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0475 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0475 1 1
Brugia malayi hypothetical protein 0.0251 0.4912 0.4851
Loa Loa (eye worm) hypothetical protein 0.0475 1 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.4912 0.4912
Loa Loa (eye worm) hypothetical protein 0.0224 0.4302 0.4302
Loa Loa (eye worm) hypothetical protein 0.0475 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0224 0.4302 0.4233
Echinococcus granulosus thyroid hormone receptor alpha 0.0224 0.4302 0.4233
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0475 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0475 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0475 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0475 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0475 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0475 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0475 1 1
Loa Loa (eye worm) hypothetical protein 0.0224 0.4302 0.4302
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0475 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.004 0.012 0.012
Brugia malayi Nuclear hormone receptor-like 1 0.0251 0.4912 0.4851
Brugia malayi nuclear receptor RXR 0.0251 0.4912 0.4851
Brugia malayi nuclear receptor NHR-88 0.0475 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0475 1 1
Brugia malayi nuclear receptor NHR-67 0.0224 0.4302 0.4233
Loa Loa (eye worm) hypothetical protein 0.0475 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0475 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0475 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0224 0.4302 0.4184
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0251 0.4912 0.4912
Schistosoma mansoni coup transcription factor 0.0475 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0224 0.4302 0.4233
Loa Loa (eye worm) nuclear hormone receptor 0.0224 0.4302 0.4302
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0475 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0475 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0475 1 1
Schistosoma mansoni nuclear hormone receptor 0.0224 0.4302 0.4184
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0475 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0475 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0224 0.4302 0.4233
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.006 0.5
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0224 0.4302 0.4233
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0475 1 1
Brugia malayi Nuclear hormone receptor E75 0.0224 0.4302 0.4233
Schistosoma mansoni zinc finger protein 0.0224 0.4302 0.4184
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0224 0.4302 0.4233
Echinococcus multilocularis thyroid hormone receptor alpha 0.0475 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0224 0.4302 0.4184
Loa Loa (eye worm) hypothetical protein 0.0475 1 1
Loa Loa (eye worm) hypothetical protein 0.0224 0.4302 0.4302

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.28 uM Antiproliferative activity against human HT-29 cells assessed as inhibition of cell growth after 72 hrs by MTT assay ChEMBL. 25282672

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25282672

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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