Detailed information for compound 1683915

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 597.514 | Formula: C25H20F5N5O5S
  • H donors: 2 H acceptors: 6 LogP: 4.47 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: FC(Oc1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2c1c(ccc2)c1noc(n1)C(O)(C)C)C(F)(F)F)F
  • InChi: 1S/C25H20F5N5O5S/c1-24(2,36)22-33-21(34-40-22)16-4-3-5-17-19(16)35(12-13-6-11-18(25(28,29)30)32-20(13)31-17)41(37,38)15-9-7-14(8-10-15)39-23(26)27/h3-11,23,36H,12H2,1-2H3,(H,31,32)
  • InChiKey: GZDCFEWELSMBGZ-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 bombesin-like receptor 3 Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 1, group I, member 2 Starlite/ChEMBL References
Mus musculus bombesin-like receptor 3 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor bombesin-like receptor 3 399 aa 380 aa 20.8 %
Brugia malayi ecdysteroid receptor nuclear receptor subfamily 1, group I, member 2 434 aa 427 aa 25.1 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor bombesin-like receptor 3 399 aa 375 aa 21.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0032 0.0016 0.0395
Onchocerca volvulus Tyrosine kinase homolog 0.0322 0.0374 1
Echinococcus granulosus twitchin 0.004 0.0026 0.0026
Echinococcus granulosus Immunoglobulin 0.0032 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.0042 0.0029 0.0702
Brugia malayi hypothetical protein 0.0032 0.0016 0.0395
Echinococcus multilocularis roundabout 2 0.005 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0032 0.0016 0.0395
Loa Loa (eye worm) hypothetical protein 0.0032 0.0016 0.0395
Loa Loa (eye worm) hypothetical protein 0.0032 0.0016 0.0395
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0032 0.0016 0.0016
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0032 0.0016 0.0016
Echinococcus granulosus roundabout 2 0.005 0.0039 0.0039
Echinococcus granulosus neuroglian 0.004 0.0026 0.0026
Brugia malayi Immunoglobulin I-set domain containing protein 0.0032 0.0016 0.0395
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0356 0.0416 1
Schistosoma mansoni tyrosine kinase 0.0021 0.0004 0.0004
Echinococcus multilocularis neuroglian 0.004 0.0026 0.0026
Echinococcus multilocularis Immunoglobulin 0.0032 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.005 0.0039 0.0943
Echinococcus granulosus defective proboscis extension response 0.0032 0.0016 0.0016
Schistosoma mansoni microsomal glutathione s-transferase 0.8124 1 1
Brugia malayi Fibronectin type III domain containing protein 0.0032 0.0016 0.0395
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0032 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.0032 0.0016 0.0395
Echinococcus multilocularis microsomal glutathione S transferase 3 0.8124 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0016 0.0395
Echinococcus multilocularis Immunoglobulin 0.0032 0.0016 0.0016
Brugia malayi Immunoglobulin I-set domain containing protein 0.0356 0.0416 1
Toxoplasma gondii MAPEG family protein 0.8124 1 0.5
Onchocerca volvulus 0.0311 0.0361 0.9637
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.8124 1 1
Schistosoma mansoni cell adhesion molecule 0.0042 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.005 0.0039 0.0943
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0042 0.0029 0.0029
Schistosoma mansoni vesicular amine transporter 0.0032 0.0016 0.0016
Schistosoma mansoni nephrin 0.004 0.0026 0.0026

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 22 % Activation of PXR at 10 uM ChEMBL. 24900461
Activity (functional) = 94 % Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay relative to dY-peptide ChEMBL. 24900461
Activity (functional) = 3.31 degreeC.hr Increase of core body temperature in DIO mouse assessed as AUC (1 to 6 hrs) of body temperature changes at 3 mg/kg by fasted temperature PD assay ChEMBL. 24900461
EC50 (functional) = 99 nM Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay ChEMBL. 24900461
EC50 (binding) = 10 uM Activation of PXR ChEMBL. 24900461
IC50 (binding) = 18 nM Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting ChEMBL. 24900461

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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