Detailed information for compound 106902

Basic information

Technical information
  • TDR Targets ID: 106902
  • Name: N-(7-bromo-1-methoxy-6-phenyl-6H-benzo[c]chro men-8-yl)methanesulfonamide
  • MW: 460.341 | Formula: C21H18BrNO4S
  • H donors: 1 H acceptors: 2 LogP: 4.42 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc2c1c1ccc(c(c1C(O2)c1ccccc1)Br)NS(=O)(=O)C
  • InChi: 1S/C21H18BrNO4S/c1-26-16-9-6-10-17-18(16)14-11-12-15(23-28(2,24)25)20(22)19(14)21(27-17)13-7-4-3-5-8-13/h3-12,21,23H,1-2H3
  • InChiKey: AWPVKERKWQLOEG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(7-bromo-1-methoxy-6-phenyl-6H-benzo[c][1]benzopyran-8-yl)methanesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 3, group C, member 2 Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL References
Homo sapiens progesterone receptor Starlite/ChEMBL References
Homo sapiens estrogen receptor 1 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
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1944 1 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.1944 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0912 0.0976 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.1944 1 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.1944 1 1
Loa Loa (eye worm) hypothetical protein 0.1944 1 1
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.1944 1 0.5
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.1944 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.1944 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0912 0.0976 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0912 0.0976 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1944 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0912 0.0976 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 0 nM Displacement of [3H]-mibolerone from human androgen receptor; ND means Not determined ChEMBL. 15080982
IC50 (functional) = 430 nM Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF) ChEMBL. 15080982
IC50 (functional) = 430 nM Effect on human Glucocorticoid receptor (GR) in a whole cell assay to measure functional cellular GR-antagonism (GRAF) ChEMBL. 15080982
IC50 (binding) = 454 nM Displacement of [3H]-aldosterone from human Mineralocorticoid receptor ChEMBL. 15080982
IC50 (binding) = 454 nM Displacement of [3H]-aldosterone from human Mineralocorticoid receptor ChEMBL. 15080982
IC50 (binding) = 519 nM Displacement of [3H]-dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 378-814 nM ChEMBL. 15080982
IC50 (binding) = 519 nM Displacement of [3H]-dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 378-814 nM ChEMBL. 15080982
IC50 (binding) = 2281 nM Displacement of [3H]-estradiol from human estrogen receptor alpha ChEMBL. 15080982
IC50 (binding) = 2281 nM Displacement of [3H]-estradiol from human estrogen receptor alpha ChEMBL. 15080982
IC50 (binding) = 10000 nM Displacemnt of [3H]-progesterone from human Progesterone receptor ChEMBL. 15080982
IC50 (binding) = 10000 nM Displacemnt of [3H]-progesterone from human Progesterone receptor ChEMBL. 15080982

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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