Detailed information for compound 1170359

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.525 | Formula: C23H33N3O5
  • H donors: 3 H acceptors: 4 LogP: 0.71 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN(C(=O)C[C@@H]1C/C=C/CC[C@@H](C(=O)OC[C@@H](NC1=O)C)N)Cc1ccccc1
  • InChi: 1S/C23H33N3O5/c1-17-16-31-23(30)20(24)11-7-3-6-10-19(22(29)25-17)14-21(28)26(12-13-27)15-18-8-4-2-5-9-18/h2-6,8-9,17,19-20,27H,7,10-16,24H2,1H3,(H,25,29)/b6-3+/t17-,19-,20-/m0/s1
  • InChiKey: VFEYLGADIZPNOZ-RTLQKPCFSA-N  

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 sonic hedgehog Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K06224 hedgehog, putative Get druggable targets OG5_131225 All targets in OG5_131225

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
Schistosoma mansoni hypothetical protein 0.0198 0.2873 1
Echinococcus granulosus survival motor neuron protein 1 0.0279 1 1
Schistosoma mansoni hypothetical protein 0.0198 0.2873 1
Echinococcus granulosus Desert hedgehog protein 0.0226 0.5382 0.3521
Echinococcus multilocularis hedgehog 0.0226 0.5382 0.3521
Loa Loa (eye worm) hypothetical protein 0.0279 1 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0279 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to N-terminal Shh by surface plasmon resonance assay ChEMBL. 19151731
Emax (binding) = 30 % Inhibition of sonic hedgehog pathway in mouse NIH-3T3 cells relative to control ChEMBL. 21381769
Inhibition (functional) Inhibition of N-palmitoylated Shh in mouse Shh Light2 cells after 30 hrs by firefly luciferase reporter gene assay ChEMBL. 19151731
Kd (binding) = 9 uM Binding affinity to N-terminal Shh by surface plasmon resonance assay ChEMBL. 19151731

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

2 literature references were collected for this gene.

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