Detailed information for compound 353066

Basic information

Technical information
  • TDR Targets ID: 353066
  • Name: N-methyl-N-(4-nitro-2-propoxyphenyl)methanesu lfonamide
  • MW: 288.32 | Formula: C11H16N2O5S
  • H donors: 0 H acceptors: 4 LogP: 1.76 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCOc1cc(ccc1N(S(=O)(=O)C)C)[N+](=O)[O-]
  • InChi: 1S/C11H16N2O5S/c1-4-7-18-11-8-9(13(14)15)5-6-10(11)12(2)19(3,16)17/h5-6,8H,4,7H2,1-3H3
  • InChiKey: NAWRTKADYNCSCG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-methyl-N-(4-nitro-2-propoxy-phenyl)methanesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 19, subfamily A, polypeptide 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
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi cytochrome P450, putative cytochrome P450, family 19, subfamily A, polypeptide 1 503 aa 425 aa 18.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0458 1 1
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0458 1 1
Loa Loa (eye worm) hypothetical protein 0.0458 1 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0243 0.3581 0.3581
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0458 1 1

Activities

Activity type Activity value Assay description Source Reference
(binding) 0 Inhibition of aromatase activity in human placental microsomes at 5 uM ChEMBL. 16480277
Activity (binding) Inhibition of COX2 ChEMBL. 17095221
Activity (binding) 0 Inhibition of COX2 ChEMBL. 17095221
IC50 (binding) = 0.76 uM Inhibition of CYP450 aromatase activity in SK-BR-3 cells ChEMBL. 16480277
IC50 (binding) = 0.76 uM Inhibition of aromatase (unknown origin) in human SKBR3 cells by tritiated water release assay ChEMBL. 18271519
IC50 (binding) = 0.76 uM Inhibition of CYP450 aromatase activity in SK-BR-3 cells ChEMBL. 16480277
IC50 (binding) = 0.76 uM Inhibition of aromatase (unknown origin) in human SKBR3 cells by tritiated water release assay ChEMBL. 18271519
IC50 (functional) = 1.24 uM Cytotoxicity against human SK-BR-3 cells after 24 hrs by MTT assay relative to NS398 ChEMBL. 17095221
IC50 (functional) = 1.24 uM Cytotoxicity against human SK-BR-3 cells after 24 hrs by MTT assay relative to NS398 ChEMBL. 17095221
Inhibition (binding) Inhibition of aromatase activity in human placental microsomes at 5 uM ChEMBL. 16480277

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17095221

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

3 literature references were collected for this gene.

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