Detailed information for compound 1576176

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.532 | Formula: C25H22N4O3S
  • H donors: 1 H acceptors: 4 LogP: 4.65 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1ccc2c(n1)Oc1c([C@H]2C(C(=O)Nc2scnn2)(C)C)cccc1
  • InChi: 1S/C25H22N4O3S/c1-25(2,23(30)28-24-29-26-14-33-24)21-17-6-4-5-7-20(17)32-22-18(21)12-13-19(27-22)15-8-10-16(31-3)11-9-15/h4-14,21H,1-3H3,(H,28,29,30)/t21-/m1/s1
  • InChiKey: YKGALVZFYBXWAJ-OAQYLSRUSA-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
Echinococcus multilocularis nmda type glutamate receptor 0.0026 0.1163 0.1194
Brugia malayi POT family protein 0.004 0.2249 0.5
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0019 0.0596 1
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0089 0.6088 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0019 0.0596 0.5
Chlamydia trachomatis glutamine binding protein 0.0019 0.0596 0.5
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0135 0.9741 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0026 0.1163 0.1194
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0019 0.0596 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0026 0.1163 1
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0019 0.0596 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.6346 0.5286
Loa Loa (eye worm) hypothetical protein 0.0126 0.9035 0.8755
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0019 0.0596 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 355 nM Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated human A549 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay ChEMBL. 21899328
EC50 (binding) = 4360 nM Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay ChEMBL. 21899328
EC50 (binding) > 5000 nM Transactivation activity at glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry ChEMBL. 21899328
EC50 (binding) > 10000 nM Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay ChEMBL. 21899328
EC50 (binding) > 10000 nM Transrepression activity at glucocorticoid receptor alpha in phorbol myristate acetate-stimulated human A549 cells assessed as inhibition of AP1 response element by luciferase reporter gene assay ChEMBL. 21899328
Emax (binding) = 0.6 % Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay relative to Dexamethasone ChEMBL. 21899328
Emax (binding) = 2 % Transactivation activity at glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry relative to Dexamethasone ChEMBL. 21899328
Emax (binding) = 21 % Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated human A549 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone ChEMBL. 21899328
Imax (binding) = 93 % Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay in presence of 100 nM Dexamethasone ChEMBL. 21899328
Ki (binding) = 49.5 nM Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay ChEMBL. 21899328

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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