Detailed information for compound 113973

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.513 | Formula: C23H23N3O2S
  • H donors: 1 H acceptors: 3 LogP: 4.08 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)CN(c1cccc(c1C)NS(=O)(=O)C)Cc1ccccc1
  • InChi: 1S/C23H23N3O2S/c1-18-22(25-29(2,27)28)12-7-13-23(18)26(16-19-8-4-3-5-9-19)17-21-11-6-10-20(14-21)15-24/h3-14,25H,16-17H2,1-2H3
  • InChiKey: XBNYMBRFYMJFTE-UHFFFAOYSA-N  

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) ShTK domain-containing protein 0.0209 1 1
Loa Loa (eye worm) tyrosinase 1 0.0209 1 1
Onchocerca volvulus 0.0209 1 1
Loa Loa (eye worm) ShTK domain-containing protein 0.0209 1 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.2814 0.2814
Brugia malayi Common central domain of tyrosinase family protein 0.0209 1 1
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0209 1 1
Onchocerca volvulus 0.0209 1 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0209 1 1
Echinococcus multilocularis acetylcholinesterase 0.0067 0.2814 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0209 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0067 0.2814 0.2814
Loa Loa (eye worm) hypothetical protein 0.0209 1 1
Echinococcus granulosus acetylcholinesterase 0.0067 0.2814 1
Loa Loa (eye worm) carboxylesterase 0.0067 0.2814 0.2814
Echinococcus multilocularis acetylcholinesterase 0.0067 0.2814 1
Loa Loa (eye worm) hypothetical protein 0.0209 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0011 0 0.5
Brugia malayi Carboxylesterase family protein 0.0067 0.2814 0.2814
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0011 0 0.5
Onchocerca volvulus 0.0209 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0011 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0067 0.2814 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.2814 0.2814
Schistosoma mansoni tyrosinase precursor 0.0209 1 1
Brugia malayi Carboxylesterase family protein 0.0067 0.2814 0.2814
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0209 1 1
Echinococcus granulosus carboxylesterase 5A 0.0067 0.2814 1
Echinococcus granulosus acetylcholinesterase 0.0067 0.2814 1
Onchocerca volvulus 0.0209 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0011 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0067 0.2814 0.2814
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0011 0 0.5
Schistosoma mansoni tyrosinase precursor 0.0209 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0011 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) nM Functional activity towards human glucocorticoid receptor in genetically engineered cell line containing glucocorticoid response element and reporter gene encoding a secreted form of alkaline phosphatase ChEMBL. 15081010
IC50 (functional) 0 nM Functional activity towards human glucocorticoid receptor in genetically engineered cell line containing glucocorticoid response element and reporter gene encoding a secreted form of alkaline phosphatase ChEMBL. 15081010
IC50 (binding) = 570 nM Binding affinity against human Glucocorticoid receptor (GR) using [3H]-dexamethasone as radioligand ChEMBL. 15081010
IC50 (binding) = 570 nM Binding affinity against human Glucocorticoid receptor (GR) using [3H]-dexamethasone as radioligand ChEMBL. 15081010

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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