Detailed information for compound 948220

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 504.597 | Formula: C28H28N2O5S
  • H donors: 1 H acceptors: 4 LogP: 3.97 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCCN(C(=O)C1(C)CCN1C(=O)Cc1csc2c1cccc2)Cc1ccc2c(c1)occ2
  • InChi: 1S/C28H28N2O5S/c1-28(11-13-30(28)25(31)16-21-18-36-24-6-3-2-5-22(21)24)27(34)29(12-4-7-26(32)33)17-19-8-9-20-10-14-35-23(20)15-19/h2-3,5-6,8-10,14-15,18H,4,7,11-13,16-17H2,1H3,(H,32,33)
  • InChiKey: CZNJVTZAGLWFIH-UHFFFAOYSA-N  


Substructure search Similarity search

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 free fatty acid receptor 2 Starlite/ChEMBL References

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
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0038 0.3559 0.3967
Onchocerca volvulus 0.0038 0.3559 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0018 0.051 0.0568
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0038 0.3559 0.3967
Loa Loa (eye worm) hypothetical protein 0.0018 0.051 0.0568
Brugia malayi nuclear receptor RXR 0.002 0.0836 0.0932
Loa Loa (eye worm) hypothetical protein 0.0038 0.3559 0.3967
Brugia malayi Nuclear hormone receptor E75 0.0018 0.051 0.0568
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0074 0.8972 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0018 0.051 0.0568
Echinococcus multilocularis FTZ F1 alpha 0.0038 0.3559 0.3967
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0018 0.051 0.0568
Schistosoma mansoni thyroid hormone receptor 0.0038 0.3559 0.3559
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0038 0.3559 0.3967
Echinococcus granulosus voltage gated potassium channel 0.0022 0.1028 0.1145
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0038 0.3559 0.3967
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0038 0.3559 0.3967
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0018 0.051 0.0568
Loa Loa (eye worm) steroid hormone receptor 0.0038 0.3559 0.3967
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.002 0.0836 0.0836
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0038 0.3559 0.3967
Brugia malayi nuclear hormone receptor 0.0018 0.051 0.0568
Loa Loa (eye worm) hypothetical protein 0.0038 0.3559 0.3967
Schistosoma mansoni steroid hormone receptor ad4bp 0.0038 0.3559 0.3559
Schistosoma mansoni retinoic acid receptor RXR 0.0038 0.3559 0.3559
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0038 0.3559 0.3967
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0038 0.3559 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0038 0.3559 0.3559
Schistosoma mansoni nuclear receptor 0.0018 0.051 0.051
Loa Loa (eye worm) hypothetical protein 0.0018 0.051 0.0568
Brugia malayi nuclear hormone receptor family member odr-7 0.0018 0.051 0.0568
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0022 0.1028 0.1145
Brugia malayi steroid hormone receptor 0.0038 0.3559 0.3967
Brugia malayi hypothetical protein 0.0018 0.051 0.0568
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0038 0.3559 0.3559
Loa Loa (eye worm) hypothetical protein 0.0018 0.051 0.0568
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0022 0.1028 0.1145
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0038 0.3559 0.3967
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0074 0.8972 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.002 0.0836 0.0932
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0018 0.051 0.0568
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.002 0.0836 0.0932
Loa Loa (eye worm) DR-78 0.0018 0.051 0.0568
Brugia malayi hypothetical protein 0.0018 0.051 0.0568
Loa Loa (eye worm) hypothetical protein 0.0018 0.051 0.0568
Schistosoma mansoni RAR-like nuclear receptor 0.0038 0.3559 0.3559
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0038 0.3559 0.3967
Schistosoma mansoni nuclear receptor 0.0018 0.051 0.051
Schistosoma mansoni coup transcription factor 0.0038 0.3559 0.3559
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0038 0.3559 0.3967
Brugia malayi tailless protein 0.0018 0.051 0.0568
Echinococcus granulosus ecdysone induced protein 78C 0.0038 0.3559 0.3967
Loa Loa (eye worm) hypothetical protein 0.0018 0.051 0.0568
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0038 0.3559 0.3967
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0038 0.3559 0.3967
Echinococcus multilocularis voltage gated potassium channel 0.0022 0.1028 0.1145
Loa Loa (eye worm) hypothetical protein 0.0018 0.051 0.0568
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0038 0.3559 0.3559
Loa Loa (eye worm) hypothetical protein 0.0038 0.3559 0.3967
Loa Loa (eye worm) hypothetical protein 0.002 0.0836 0.0932
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0038 0.3559 0.3967
Onchocerca volvulus Bile acid receptor homolog 0.0038 0.3559 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.051 0.0568
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0038 0.3559 0.3967
Loa Loa (eye worm) hypothetical protein 0.0018 0.051 0.0568
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0018 0.051 0.051
Schistosoma mansoni voltage-gated potassium channel 0.0081 1 1
Brugia malayi nuclear receptor NHR-67 0.0018 0.051 0.0568
Brugia malayi hypothetical protein 0.002 0.0836 0.0932
Brugia malayi Nuclear hormone receptor-like 1 0.002 0.0836 0.0932
Brugia malayi ecdysone receptor 0.0018 0.051 0.0568
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0074 0.8972 1
Brugia malayi nuclear receptor NHR-88 0.0038 0.3559 0.3967
Loa Loa (eye worm) nuclear receptor NHR-67 0.0018 0.051 0.0568
Loa Loa (eye worm) hypothetical protein 0.0018 0.051 0.0568
Schistosoma mansoni nuclear hormone receptor 0.0018 0.051 0.051
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0018 0.051 0.0568
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0038 0.3559 0.3967
Loa Loa (eye worm) hypothetical protein 0.0018 0.051 0.0568
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0038 0.3559 0.3967
Loa Loa (eye worm) hypothetical protein 0.002 0.0836 0.0932
Brugia malayi Nuclear hormone receptor E75 0.0018 0.051 0.0568
Brugia malayi nuclear hormone receptor family member nhr-6 0.0018 0.051 0.0568
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0038 0.3559 0.3967
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0018 0.051 0.051
Schistosoma mansoni voltage-gated potassium channel 0.0022 0.1028 0.1028
Loa Loa (eye worm) hypothetical protein 0.0038 0.3559 0.3967
Echinococcus multilocularis thyroid hormone receptor alpha 0.0038 0.3559 0.3967
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0038 0.3559 0.3967
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0018 0.051 0.0568
Loa Loa (eye worm) hypothetical protein 0.0022 0.1028 0.1145
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0018 0.051 0.0568
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0038 0.3559 0.3967
Loa Loa (eye worm) hypothetical protein 0.002 0.0836 0.0932
Brugia malayi photoreceptor-specific nuclear receptor 0.0038 0.3559 0.3967
Schistosoma mansoni retinoid-x-receptor (RXR) 0.002 0.0836 0.0836
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0038 0.3559 0.3559
Schistosoma mansoni nuclear receptor nhr-48 0.0018 0.051 0.051
Onchocerca volvulus Protein ultraspiracle homolog 0.0038 0.3559 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0038 0.3559 0.3967
Brugia malayi Nuclear hormone receptor-like 1 0.002 0.0836 0.0932
Echinococcus granulosus Nuclear hormone receptor HR96 0.0018 0.051 0.0568
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0038 0.3559 0.3967
Loa Loa (eye worm) hypothetical protein 0.0018 0.051 0.0568
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0038 0.3559 0.3559
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0038 0.3559 0.3967
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0038 0.3559 0.3967
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0038 0.3559 0.3967
Loa Loa (eye worm) hypothetical protein 0.0064 0.7495 0.8354
Loa Loa (eye worm) nuclear hormone receptor 0.0018 0.051 0.0568
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0074 0.8972 1
Brugia malayi Nuclear hormone receptor-like 1 0.0038 0.3559 0.3967
Loa Loa (eye worm) hypothetical protein 0.0038 0.3559 0.3967
Brugia malayi Steroid receptor seven-up type 2 0.0038 0.3559 0.3967
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0038 0.3559 0.3967
Schistosoma mansoni thyroid hormone receptor 0.0038 0.3559 0.3559
Echinococcus multilocularis nuclear receptor nhr 48 0.0018 0.051 0.0568
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0038 0.3559 0.3967
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0038 0.3559 0.3967
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0038 0.3559 0.3967
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0038 0.3559 0.3967
Schistosoma mansoni zinc finger protein 0.0018 0.051 0.051
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.002 0.0836 0.0932
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0069 0.8236 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.3559 0.3967
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0038 0.3559 0.3967
Brugia malayi nuclear receptor RXR 0.0018 0.051 0.0568
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0038 0.3559 0.3967
Brugia malayi nuclear hormone receptor 0.0038 0.3559 0.3967
Echinococcus granulosus nuclear receptor nhr 48 0.0018 0.051 0.0568
Loa Loa (eye worm) hypothetical protein 0.0038 0.3559 0.3967
Echinococcus granulosus Nuclear hormone receptor HR96 0.0018 0.051 0.0568
Schistosoma mansoni voltage-gated potassium channel 0.0022 0.1028 0.1028
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0038 0.3559 0.3967
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0038 0.3559 0.3967
Brugia malayi hypothetical protein 0.002 0.0836 0.0932
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0038 0.3559 0.3559
Schistosoma mansoni nuclear hormone receptor 0.0038 0.3559 0.3559
Brugia malayi nuclear receptor NHR-88 0.0018 0.051 0.0568
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0038 0.3559 0.3967
Schistosoma mansoni nuclear hormone receptor 0.0018 0.051 0.051
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0018 0.051 0.0568
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0018 0.051 0.0568
Loa Loa (eye worm) hypothetical protein 0.002 0.0836 0.0932
Loa Loa (eye worm) hypothetical protein 0.0018 0.051 0.0568
Brugia malayi orphan nuclear receptor NR2E1 0.0018 0.051 0.0568
Loa Loa (eye worm) hypothetical protein 0.0038 0.3559 0.3967
Loa Loa (eye worm) hypothetical protein 0.002 0.0836 0.0932
Brugia malayi conserved hypotetical protein 0.0018 0.051 0.0568
Echinococcus granulosus FTZ F1 alpha 0.0038 0.3559 0.3967
Brugia malayi ecdysteroid receptor 0.0038 0.3559 0.3967
Loa Loa (eye worm) hypothetical protein 0.0018 0.051 0.0568
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0069 0.8236 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0022 0.1028 0.1145

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 36 nM Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization ChEMBL. 25380412

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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