Detailed information for compound 31369

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.335 | Formula: C17H18N2O6
  • H donors: 1 H acceptors: 4 LogP: 1.85 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO/C(=C\1/C(=NC(=C(C1c1ccc(cc1)[N+](=O)[O-])C(=O)OC)C)C)/O
  • InChi: 1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-5-7-12(8-6-11)19(22)23/h5-8,15,20H,1-4H3/b16-13-
  • InChiKey: AJUCCJDMJFRYKE-SSZFMOIBSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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) NNMT/PNMT/TEMT family protein 0.5383 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.5383 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.5383 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
-Log KD50 (functional) = 6.52 Negative log antagonist concentration causing 50% displacement of [3H]-nifedipine from guinea pig ileal smooth muscle membrane. ChEMBL. 3560157
Bmax1 (binding) = 100 % Bmax1 from dihydropyridine receptor binding assay in guinea pig myocardial membranes ChEMBL. 2834556
IC50 (functional) = 3050 nM Compound was tested for ability to relax potassium-con-tracted rabbit aorta smooth muscle ChEMBL. 2834556
ID50 (functional) = 3.2 M Inhibition of muscarinic receptor mediated [Ca2+] dependent contraction of guinea pig ileal longitudinal smooth muscle. ChEMBL. 3560157
ID50 (functional) = 32000000000 M Inhibition of muscarinic receptor mediated [Ca2+] dependent contraction of guinea pig ileal longitudinal smooth muscle ChEMBL. 7057416
Kd1 (binding) = 148 nM Dissociation constant for inhibition of [3H]-nitrendipine binding to guinea pig myocardial membranes ChEMBL. 2834556
Log 1/EC50 (functional) = 5.5 Effective concentration required to produce mechanical response determined in muscle strips of guinea pig ChEMBL. 2846838
Log 1/IC50 (functional) = 6.52 Compound was tested for its antagonist activity against calcium channel ChEMBL. 2846838
Relative activity (functional) = 0.16 Calcium channel antagonistic activity relative to 2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester(=100) ChEMBL. 7057416

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

4 literature references were collected for this gene.

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