Detailed information for compound 115873

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.53 | Formula: C23H26N2O2S
  • H donors: 1 H acceptors: 2 LogP: 4.73 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)CN(c1cccc(c1C)NS(=O)(=O)C)Cc1ccccc1
  • InChi: 1S/C23H26N2O2S/c1-18-9-7-12-21(15-18)17-25(16-20-10-5-4-6-11-20)23-14-8-13-22(19(23)2)24-28(3,26)27/h4-15,24H,16-17H2,1-3H3
  • InChiKey: VZINMZOIKGJWDF-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
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0168 0.6465 0.6465
Trypanosoma brucei cytochrome P450, putative 0.0054 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0168 0.6465 0.6465
Brugia malayi Nuclear hormone receptor E75 0.0079 0.1425 0.1425
Loa Loa (eye worm) hypothetical protein 0.0079 0.1425 0.1425
Loa Loa (eye worm) nuclear hormone receptor 0.0079 0.1425 0.1425
Echinococcus granulosus Nuclear hormone receptor HR96 0.0079 0.1425 0.2204
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0168 0.6465 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0079 0.1425 0.1425
Brugia malayi Nuclear hormone receptor-like 1 0.0089 0.1965 0.1965
Loa Loa (eye worm) hypothetical protein 0.0079 0.1425 0.1425
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0054 0 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0168 0.6465 0.6465
Schistosoma mansoni nuclear receptor 0.0079 0.1425 0.2204
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0168 0.6465 0.6465
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0054 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.1425 0.1425
Toxoplasma gondii cytochrome p450 superfamily protein 0.0054 0 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0054 0 0.5
Brugia malayi ecdysteroid receptor 0.0168 0.6465 0.6465
Schistosoma mansoni zinc finger protein 0.0079 0.1425 0.2204
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0168 0.6465 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0054 0 0.5
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0054 0 0.5
Brugia malayi ecdysone receptor 0.0079 0.1425 0.1425
Brugia malayi nuclear receptor NHR-67 0.0079 0.1425 0.1425
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0168 0.6465 0.6465
Schistosoma mansoni nuclear hormone receptor 0.0079 0.1425 0.2204
Echinococcus multilocularis FTZ F1 alpha 0.0168 0.6465 1
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0054 0 0.5
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0054 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0168 0.6465 0.6465
Brugia malayi steroid hormone receptor 0.0168 0.6465 0.6465
Loa Loa (eye worm) hypothetical protein 0.0079 0.1425 0.1425
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0054 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0168 0.6465 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.1425 0.1425
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0168 0.6465 0.6465
Trypanosoma cruzi cytochrome P450, putative 0.0054 0 0.5
Onchocerca volvulus 0.0168 0.6465 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0089 0.1965 0.3039
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0054 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0168 0.6465 0.6465
Leishmania major cytochrome p450-like protein 0.0054 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0168 0.6465 1
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0054 0 0.5
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0054 0 0.5
Brugia malayi nuclear hormone receptor 0.0168 0.6465 0.6465
Brugia malayi tailless protein 0.0079 0.1425 0.1425
Loa Loa (eye worm) nuclear receptor NHR-67 0.0079 0.1425 0.1425
Schistosoma mansoni nuclear receptor 0.0079 0.1425 0.2204
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0054 0 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0054 0 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0076 0.124 0.1919
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0168 0.6465 0.6465
Schistosoma mansoni thyroid hormone receptor 0.0168 0.6465 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.1965 0.1965
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0079 0.1425 0.1425
Schistosoma mansoni nuclear receptor nhr-48 0.0079 0.1425 0.2204
Echinococcus granulosus Nuclear hormone receptor HR96 0.0079 0.1425 0.2204
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0054 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0168 0.6465 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0168 0.6465 0.6465
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0054 0 0.5
Brugia malayi hypothetical protein 0.0089 0.1965 0.1965
Brugia malayi conserved hypotetical protein 0.0079 0.1425 0.1425
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0054 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.1965 0.1965
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0076 0.124 0.1919
Schistosoma mansoni voltage-gated potassium channel 0.0083 0.1637 0.2532
Loa Loa (eye worm) hypothetical protein 0.0089 0.1965 0.1965
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0168 0.6465 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0168 0.6465 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0168 0.6465 1
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0054 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0168 0.6465 0.6465
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0054 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0168 0.6465 1
Loa Loa (eye worm) hypothetical protein 0.0168 0.6465 0.6465
Schistosoma mansoni steroid hormone receptor ad4bp 0.0168 0.6465 1
Loa Loa (eye worm) steroid hormone receptor 0.0168 0.6465 0.6465
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0054 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.1425 0.1425
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0054 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0054 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0168 0.6465 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.1425 0.1425
Loa Loa (eye worm) hypothetical protein 0.0089 0.1965 0.1965
Loa Loa (eye worm) hypothetical protein 0.0079 0.1425 0.1425
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0168 0.6465 1
Loa Loa (eye worm) hypothetical protein 0.0168 0.6465 0.6465
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0054 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0168 0.6465 1
Schistosoma mansoni coup transcription factor 0.0168 0.6465 1
Brugia malayi nuclear receptor RXR 0.0079 0.1425 0.1425
Echinococcus multilocularis ecdysone induced protein 78C 0.0168 0.6465 1
Schistosoma mansoni RAR-like nuclear receptor 0.0168 0.6465 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0054 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.1425 0.1425
Trypanosoma cruzi cytochrome P450, putative 0.0054 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0168 0.6465 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0168 0.6465 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0168 0.6465 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0054 0 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0054 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0168 0.6465 0.6465
Brugia malayi orphan nuclear receptor NR2E1 0.0079 0.1425 0.1425
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0076 0.124 0.124
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0054 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0168 0.6465 0.6465
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0168 0.6465 1
Brugia malayi hypothetical protein 0.0079 0.1425 0.1425
Schistosoma mansoni nuclear hormone receptor 0.0079 0.1425 0.2204
Echinococcus granulosus ecdysone induced protein 78C 0.0168 0.6465 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.067 0.067
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0089 0.1965 0.1965
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0168 0.6465 0.6465
Loa Loa (eye worm) cytochrome P450 family protein 0.023 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0089 0.1965 0.3039
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0089 0.1965 0.3039
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0168 0.6465 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0079 0.1425 0.2204
Brugia malayi nuclear receptor RXR 0.0089 0.1965 0.1965
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0168 0.6465 1
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0054 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0054 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0168 0.6465 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0054 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0168 0.6465 0.6465
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0168 0.6465 0.6465
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0079 0.1425 0.2204
Echinococcus granulosus thyroid hormone receptor alpha 0.0079 0.1425 0.2204
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0168 0.6465 0.6465
Loa Loa (eye worm) hypothetical protein 0.0079 0.1425 0.1425
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0168 0.6465 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0054 0 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0076 0.124 0.124
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0079 0.1425 0.2204
Brugia malayi nuclear hormone receptor family member odr-7 0.0079 0.1425 0.1425
Brugia malayi nuclear receptor NHR-88 0.0079 0.1425 0.1425
Brugia malayi Nuclear hormone receptor-like 1 0.0089 0.1965 0.1965
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0168 0.6465 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0079 0.1425 0.2204
Brugia malayi hypothetical protein 0.0079 0.1425 0.1425
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0079 0.1425 0.2204
Echinococcus multilocularis thyroid hormone receptor alpha 0.0168 0.6465 1
Loa Loa (eye worm) hypothetical protein 0.0168 0.6465 0.6465
Mycobacterium leprae Conserved hypothetical protein 0.0054 0 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0054 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0054 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0083 0.1637 0.2532
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0054 0 0.5
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0054 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0168 0.6465 0.6465
Loa Loa (eye worm) hypothetical protein 0.0079 0.1425 0.1425
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0089 0.1965 0.3039
Brugia malayi Steroid receptor seven-up type 2 0.0168 0.6465 0.6465
Onchocerca volvulus Protein ultraspiracle homolog 0.0168 0.6465 1
Leishmania major cytochrome p450-like protein 0.0054 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0168 0.6465 0.6465
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0054 0 0.5
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0079 0.1425 0.1425
Echinococcus granulosus nuclear receptor nhr 48 0.0079 0.1425 0.2204
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0054 0 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0054 0 0.5
Brugia malayi hypothetical protein 0.0089 0.1965 0.1965
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0054 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0168 0.6465 0.6465
Loa Loa (eye worm) hypothetical protein 0.0168 0.6465 0.6465
Loa Loa (eye worm) hypothetical protein 0.0079 0.1425 0.1425
Brugia malayi nuclear hormone receptor 0.0079 0.1425 0.1425
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0071 0.0956 0.5
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0054 0 0.5
Echinococcus multilocularis nuclear receptor nhr 48 0.0079 0.1425 0.2204
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0054 0 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0054 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0168 0.6465 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0168 0.6465 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0168 0.6465 0.6465
Loa Loa (eye worm) DR-78 0.0079 0.1425 0.1425
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0168 0.6465 0.6465
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0079 0.1425 0.2204
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0079 0.1425 0.2204
Loa Loa (eye worm) hypothetical protein 0.0089 0.1965 0.1965
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0054 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0168 0.6465 0.6465
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0054 0 0.5
Mycobacterium leprae putative cytochrome p450 0.0054 0 0.5
Leishmania major cytochrome p450-like protein 0.0054 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0168 0.6465 0.6465
Loa Loa (eye worm) hypothetical protein 0.0079 0.1425 0.1425
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0054 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0168 0.6465 0.6465
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0054 0 0.5
Brugia malayi Nuclear hormone receptor E75 0.0079 0.1425 0.1425
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0054 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0168 0.6465 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0168 0.6465 0.6465
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0168 0.6465 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0079 0.1425 0.2204
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0071 0.0956 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0168 0.6465 0.6465
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0079 0.1425 0.2204

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 110 nM Binding affinity against human Glucocorticoid receptor (GR) using [3H]-dexamethasone as radioligand ChEMBL. 15081010
IC50 (binding) = 110 nM Binding affinity against human Glucocorticoid receptor (GR) using [3H]-dexamethasone as radioligand ChEMBL. 15081010
IC50 (functional) = 700 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) = 700 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

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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