Detailed information for compound 1783804

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.573 | Formula: C28H24FN3OS
  • H donors: 1 H acceptors: 2 LogP: 6.46 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)n1ncc2c1ccc(c2)C(C(C(=O)Nc1cscc1)(C)C)c1ccccc1
  • InChi: 1S/C28H24FN3OS/c1-28(2,27(33)31-23-14-15-34-18-23)26(19-6-4-3-5-7-19)20-8-13-25-21(16-20)17-30-32(25)24-11-9-22(29)10-12-24/h3-18,26H,1-2H3,(H,31,33)
  • InChiKey: FTJPRVWUBOKWOC-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 nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) 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
Loa Loa (eye worm) hepatopoietin HPO2 0.0033 0.6156 0.6156
Schistosoma mansoni hypothetical protein 0.0015 0.1575 0.2581
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0033 0.6156 0.5
Brugia malayi Cytochrome P450 family protein 0.0025 0.4142 0.4142
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.1575 0.1575
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0033 0.6156 0.5
Echinococcus granulosus GPCR family 2 0.0015 0.1575 0.2558
Schistosoma mansoni hypothetical protein 0.0015 0.1575 0.2581
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.1575 0.2558
Toxoplasma gondii Erv1 / Alr family protein 0.0033 0.6156 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.1575 0.2558
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0033 0.6156 0.5
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0033 0.6156 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.1575 0.2558
Brugia malayi Augmenter of liver regeneration 0.0033 0.6156 0.6156
Loa Loa (eye worm) hypothetical protein 0.0033 0.61 0.61
Leishmania major hypothetical protein, conserved 0.0033 0.6156 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.1575 0.2581
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0033 0.6156 0.5
Toxoplasma gondii Erv1 / Alr family protein 0.0033 0.6156 0.5
Schistosoma mansoni hypothetical protein 0.0033 0.61 1
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0033 0.6156 1
Loa Loa (eye worm) hypothetical protein 0.0049 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.1575 0.2558
Onchocerca volvulus Protein ultraspiracle homolog 0.0009 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.4142 0.4142
Loa Loa (eye worm) hypothetical protein 0.0015 0.1575 0.1575
Brugia malayi Latrophilin receptor protein 2 0.0015 0.1575 0.1575
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0009 0 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.1575 0.2581
Echinococcus multilocularis GPCR, family 2 0.0015 0.1575 0.2558
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0033 0.6156 0.5
Onchocerca volvulus 0.0009 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.61 0.61
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0009 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.1575 0.1575
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0033 0.6156 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 73 nM Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay ChEMBL. 23953070
Efficacy (binding) = 68 % Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay relative to dexamethasone ChEMBL. 23953070
Ki (binding) = 11 nM Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay ChEMBL. 23953070

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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