Detailed information for compound 1086702

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.487 | Formula: C22H22N2O3S
  • H donors: 2 H acceptors: 4 LogP: 4.62 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)c1cc(ccc1O)[C@@H](C(C(=O)Nc1nccs1)(C)C)c1ccccc1
  • InChi: 1S/C22H22N2O3S/c1-14(25)17-13-16(9-10-18(17)26)19(15-7-5-4-6-8-15)22(2,3)20(27)24-21-23-11-12-28-21/h4-13,19,26H,1-3H3,(H,23,24,27)/t19-/m0/s1
  • InChiKey: SLUCUUURIXFPNS-IBGZPJMESA-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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.019 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0452 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0452 1
Echinococcus multilocularis tar DNA binding protein 0.0125 0.6309 0.6309
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.2085 0.3096
Leishmania major hypothetical protein, conserved 0.0025 0.0452 1
Entamoeba histolytica hypothetical protein 0.0038 0.1229 1
Echinococcus granulosus zinc finger protein 0.002 0.0147 0.0147
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.6309 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.1097 0.1097
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0452 1
Entamoeba histolytica hypothetical protein 0.0038 0.1229 1
Schistosoma mansoni tar DNA-binding protein 0.0125 0.6309 0.6309
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.1229 0.1229
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.019 0.019
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0452 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.2085 0.3096
Schistosoma mansoni zinc finger protein 0.002 0.0147 0.0147
Brugia malayi Bromodomain containing protein 0.0038 0.1234 0.1706
Schistosoma mansoni ap endonuclease 0.002 0.019 0.019
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.1229 0.1229
Brugia malayi TAR-binding protein 0.0125 0.6309 1
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0036 0.0056
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.019 0.0302
Schistosoma mansoni hypothetical protein 0.0021 0.0208 0.0208
Loa Loa (eye worm) hypothetical protein 0.007 0.3118 0.4942
Loa Loa (eye worm) RNA binding protein 0.0125 0.6309 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0452 1
Brugia malayi Bromodomain containing protein 0.0075 0.3366 0.5191
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.019 0.019
Trichomonas vaginalis ap endonuclease, putative 0.002 0.019 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0452 1
Brugia malayi RNA binding protein 0.0125 0.6309 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.019 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0319 0.0319
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.019 0.5
Brugia malayi PHD-finger family protein 0.0025 0.0456 0.0435
Loa Loa (eye worm) hypothetical protein 0.0038 0.1238 0.1963
Schistosoma mansoni tar DNA-binding protein 0.0125 0.6309 0.6309
Trichomonas vaginalis ap endonuclease, putative 0.002 0.019 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.1229 0.1229
Brugia malayi hypothetical protein 0.0038 0.1229 0.1697
Entamoeba histolytica hypothetical protein 0.0038 0.1229 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.2085 0.3304
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.6309 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.1112 0.1762
Schistosoma mansoni tar DNA-binding protein 0.0125 0.6309 0.6309
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0452 1
Schistosoma mansoni bromodomain containing protein 0.0063 0.2686 0.2686
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0319 0.0319
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.019 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.2478 0.2478
Loa Loa (eye worm) hypothetical protein 0.0042 0.1487 0.2357
Loa Loa (eye worm) hypothetical protein 0.0053 0.2085 0.3304
Brugia malayi hypothetical protein 0.0025 0.0452 0.0428
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.1112 0.1506
Loa Loa (eye worm) TAR-binding protein 0.0125 0.6309 1
Echinococcus multilocularis zinc finger protein 0.002 0.0147 0.0147
Schistosoma mansoni ap endonuclease 0.002 0.019 0.019
Echinococcus multilocularis geminin 0.0188 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1376 0.2181
Entamoeba histolytica hypothetical protein 0.0038 0.1229 1
Schistosoma mansoni hypothetical protein 0.0188 1 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0319 0.0319
Schistosoma mansoni hypothetical protein 0.0188 1 1
Schistosoma mansoni tar DNA-binding protein 0.0125 0.6309 0.6309
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.2478 0.2478
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.1097 0.1097
Loa Loa (eye worm) hypothetical protein 0.0025 0.0452 0.0717
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0208 0.033
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.019 0.5
Schistosoma mansoni hypothetical protein 0.0038 0.1229 0.1229
Schistosoma mansoni hypothetical protein 0.0036 0.1112 0.1112
Schistosoma mansoni tar DNA-binding protein 0.0125 0.6309 0.6309
Echinococcus granulosus tar DNA binding protein 0.0125 0.6309 0.6309

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 2325 nM Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells assessed as induction of tyrosine aminotransferase activity after 24 hrs ChEMBL. 21073190
EC50 (binding) > 5000 nM Transrepression activity of glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay ChEMBL. 21073190
EC50 (binding) > 10000 nM Transrepression activity of glucocorticoid receptor in human A549 cells expressing AP-1 assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay ChEMBL. 21073190
EC50 (binding) > 10000 nM Transactivation activity of glucocorticoid receptor ligand binding domain expressed in human NP-1 Hela cells co-expressing GAL4 DNA binding domain by luciferase reporter gene assay ChEMBL. 21073190
Efficacy (binding) = 16 % Transrepression activity of glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone ChEMBL. 21073190
Ki (binding) = 7.3 nM Displacement of GS-red from GRapha by fluorescence polarization assay ChEMBL. 21073190

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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