Detailed information for compound 1552518

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 556.576 | Formula: C29H31F3N4O4
  • H donors: 2 H acceptors: 4 LogP: 2.68 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.O=C(c1ccc2c(c1)cccc2)N(CCN1CCC2(CC1)C(=O)NCN2c1ccccc1)C
  • InChi: 1S/C27H30N4O2.C2HF3O2/c1-29(25(32)23-12-11-21-7-5-6-8-22(21)19-23)17-18-30-15-13-27(14-16-30)26(33)28-20-31(27)24-9-3-2-4-10-24;3-2(4,5)1(6)7/h2-12,19H,13-18,20H2,1H3,(H,28,33);(H,6,7)
  • InChiKey: QNFSUQPPDZUYLT-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 0.0071 0.4478 0.4478
Brugia malayi Nuclear hormone receptor E75 0.0064 0.3815 0.3815
Schistosoma mansoni steroid hormone receptor ad4bp 0.0135 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0064 0.3815 0.3676
Echinococcus granulosus ecdysone induced protein 78C 0.0135 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0135 1 1
Echinococcus granulosus FTZ F1 alpha 0.0135 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0064 0.3815 0.3815
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0135 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0135 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0064 0.3815 0.3815
Brugia malayi Nuclear hormone receptor-like 1 0.0071 0.4478 0.4478
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0135 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.3815 0.3815
Brugia malayi nuclear hormone receptor family member nhr-6 0.0064 0.3815 0.3815
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0064 0.3815 0.3676
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0135 1 1
Brugia malayi nuclear hormone receptor 0.0064 0.3815 0.3815
Brugia malayi orphan nuclear receptor NR2E1 0.0064 0.3815 0.3815
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0135 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.3815 0.3815
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0064 0.3815 0.3676
Brugia malayi conserved hypotetical protein 0.0064 0.3815 0.3815
Loa Loa (eye worm) hypothetical protein 0.0064 0.3815 0.3815
Brugia malayi steroid hormone receptor 0.0135 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0064 0.3815 0.3676
Brugia malayi nuclear receptor RXR 0.0064 0.3815 0.3815
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0135 1 1
Schistosoma mansoni nuclear receptor 0.0064 0.3815 0.3676
Loa Loa (eye worm) hypothetical protein 0.0135 1 1
Loa Loa (eye worm) hypothetical protein 0.0135 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0064 0.3815 0.3676
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0135 1 1
Schistosoma mansoni nuclear hormone receptor 0.0064 0.3815 0.3676
Loa Loa (eye worm) hypothetical protein 0.0135 1 1
Brugia malayi nuclear receptor RXR 0.0071 0.4478 0.4478
Brugia malayi hypothetical protein 0.0071 0.4478 0.4478
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0135 1 1
Brugia malayi nuclear receptor NHR-67 0.0064 0.3815 0.3815
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0135 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0071 0.4478 0.4478
Loa Loa (eye worm) hypothetical protein 0.0135 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0071 0.4478 0.4478
Brugia malayi nuclear receptor NHR-88 0.0135 1 1
Loa Loa (eye worm) hypothetical protein 0.0135 1 1
Brugia malayi hypothetical protein 0.0064 0.3815 0.3815
Loa Loa (eye worm) hypothetical protein 0.0135 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0135 1 1
Trypanosoma cruzi cytochrome P450, putative 0.002 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0135 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0135 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0064 0.3815 0.3676
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0135 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0135 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0135 1 1
Schistosoma mansoni thyroid hormone receptor 0.0135 1 1
Brugia malayi tailless protein 0.0064 0.3815 0.3815
Echinococcus multilocularis nuclear receptor nhr 48 0.0064 0.3815 0.3676
Loa Loa (eye worm) hypothetical protein 0.0135 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0064 0.3815 0.3676
Schistosoma mansoni thyroid hormone receptor 0.0135 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0135 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.3815 0.3815
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0135 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.0064 0.3815 0.3676
Loa Loa (eye worm) hypothetical protein 0.0064 0.3815 0.3815
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0071 0.4478 0.4353
Brugia malayi nuclear hormone receptor family member odr-7 0.0064 0.3815 0.3815
Brugia malayi hypothetical protein 0.0064 0.3815 0.3815
Schistosoma mansoni voltage-gated potassium channel 0.0084 0.5555 0.5455
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0071 0.4478 0.4353
Echinococcus granulosus thyroid hormone receptor alpha 0.0064 0.3815 0.3676
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0135 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0064 0.3815 0.3815
Loa Loa (eye worm) hypothetical protein 0.0071 0.4478 0.4478
Schistosoma mansoni retinoic acid receptor RXR 0.0135 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0135 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0084 0.5555 0.5455
Loa Loa (eye worm) hypothetical protein 0.0064 0.3815 0.3815
Loa Loa (eye worm) hypothetical protein 0.0022 0.022 0.022
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0064 0.3815 0.3676
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0077 0.4944 0.4944
Loa Loa (eye worm) hypothetical protein 0.0066 0.4066 0.4066
Brugia malayi nuclear receptor NHR-88 0.0064 0.3815 0.3815
Brugia malayi ecdysone receptor 0.0064 0.3815 0.3815
Brugia malayi nuclear hormone receptor 0.0135 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0135 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0135 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.3815 0.3815
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0135 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0135 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0135 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0135 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0071 0.4478 0.4353
Onchocerca volvulus 0.0135 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0071 0.4507 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0135 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.3815 0.3815
Schistosoma mansoni nuclear hormone receptor 0.0064 0.3815 0.3676
Onchocerca volvulus Protein ultraspiracle homolog 0.0135 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0077 0.4944 0.4944
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0135 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0071 0.4507 0.5
Loa Loa (eye worm) hypothetical protein 0.0064 0.3815 0.3815
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0077 0.4944 0.483
Loa Loa (eye worm) hypothetical protein 0.0064 0.3815 0.3815
Schistosoma mansoni RAR-like nuclear receptor 0.0135 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0135 1 1
Schistosoma mansoni nuclear hormone receptor 0.0135 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0077 0.4944 0.483
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0135 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0064 0.3815 0.3676
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0135 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0135 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.3815 0.3815
Schistosoma mansoni coup transcription factor 0.0135 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0064 0.3815 0.3676
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.002 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0135 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.3815 0.3815
Loa Loa (eye worm) hypothetical protein 0.0071 0.4478 0.4478
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0135 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0071 0.4478 0.4353
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0135 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.003 0.0909 0.0909
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0135 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0135 1 1
Trypanosoma brucei cytochrome P450, putative 0.002 0 0.5
Schistosoma mansoni zinc finger protein 0.0064 0.3815 0.3676
Loa Loa (eye worm) steroid hormone receptor 0.0135 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.0064 0.3815 0.3676
Leishmania major cytochrome p450-like protein 0.002 0 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0022 0.022 0.022
Echinococcus multilocularis thyroid hormone receptor alpha 0.0135 1 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0064 0.3815 0.3815
Schistosoma mansoni nuclear receptor 0.0064 0.3815 0.3676
Loa Loa (eye worm) hypothetical protein 0.0071 0.4478 0.4478
Trypanosoma cruzi cytochrome P450, putative 0.002 0 0.5
Brugia malayi hypothetical protein 0.0071 0.4478 0.4478
Brugia malayi Nuclear hormone receptor-like 1 0.0135 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.4478 0.4478
Echinococcus multilocularis ecdysone induced protein 78C 0.0135 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0135 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0135 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0135 1 1
Loa Loa (eye worm) DR-78 0.0064 0.3815 0.3815
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0064 0.3815 0.3676
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0135 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.3815 0.3815
Brugia malayi Nuclear hormone receptor E75 0.0064 0.3815 0.3815
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0135 1 1
Brugia malayi Cytochrome P450 family protein 0.003 0.0909 0.0909
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0135 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0135 1 1
Loa Loa (eye worm) hypothetical protein 0.0135 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 20 uM PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854] ChEMBL. No reference
IC50 (functional) 20 uM PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854] ChEMBL. No reference

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

No literature references available for this target.

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