Detailed information for compound 215137

Basic information

Technical information
  • TDR Targets ID: 215137
  • Name: (2S)-2-hydroxy-3-(1H-indol-5-yloxy)-2-methyl- N-[4-nitro-3-(trifluoromethyl)phenyl]propanam ide
  • MW: 423.343 | Formula: C19H16F3N3O5
  • H donors: 3 H acceptors: 4 LogP: 3.18 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@](COc1ccc2c(c1)cc[nH]2)(O)C)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
  • InChi: 1S/C19H16F3N3O5/c1-18(27,10-30-13-3-4-15-11(8-13)6-7-23-15)17(26)24-12-2-5-16(25(28)29)14(9-12)19(20,21)22/h2-9,23,27H,10H2,1H3,(H,24,26)/t18-/m0/s1
  • InChiKey: PBXPUXGSQIDPMU-SFHVURJKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-hydroxy-3-(1H-indol-5-yloxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Androgen Receptor No 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 cruzi UDP-galactopyranose mutase 0.002 0 0.5
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.054 1 1
Schistosoma mansoni amine oxidase 0.002 0 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.002 0 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.002 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.002 0 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.054 1 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.054 1 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.002 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.002 0 0.5
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.027 0.4803 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.002 0 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.002 0 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0291 0.5197 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0291 0.5197 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.002 0 0.5
Onchocerca volvulus 0.002 0 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.002 0 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.002 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.002 0 0.5
Schistosoma mansoni amine oxidase 0.002 0 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.002 0 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.002 0 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.002 0 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.002 0 0.5
Leishmania major UDP-galactopyranose mutase 0.002 0 0.5
Echinococcus multilocularis 0.002 0 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.002 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 17 nM Displacement of [3H]mibolerone from androgen receptor in intact rat ventral prostate cytosol by competitive binding assay PATENT. No reference
Relative binding affinity (binding) = 1.8 Binding affinity against cytosolic androgen receptor from ventral prostate of rats using [3H]-MIB competitive binding assay (relative to dihydro testosterone) ChEMBL. 15239655
Relative binding affinity (binding) = 1.8 Binding affinity against cytosolic androgen receptor from ventral prostate of rats using [3H]-MIB competitive binding assay (relative to dihydro testosterone) ChEMBL. 15239655

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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