Detailed information for compound 1485372

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 484.452 | Formula: C24H26BrN3OS
  • H donors: 1 H acceptors: 2 LogP: 5.85 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCN(CC1)c1scc(n1)c1ccc(cc1)Br)NCCCc1ccccc1
  • InChi: 1S/C24H26BrN3OS/c25-21-10-8-19(9-11-21)22-17-30-24(27-22)28-15-12-20(13-16-28)23(29)26-14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11,17,20H,4,7,12-16H2,(H,26,29)
  • InChiKey: GPDDPZSDLKFTKG-UHFFFAOYSA-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
Echinococcus granulosus neuroendocrine convertase 2 0.0045 0.1833 0.0526
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0043 0.1672 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0043 0.1672 0.5
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Brugia malayi celfurPC protein 0.0058 0.3215 0.1693
Brugia malayi endoprotease bli-4 precursor 0.0071 0.4716 0.353
Echinococcus granulosus furin 0.0071 0.4716 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0071 0.4716 1
Loa Loa (eye worm) endoprotease bli-4 0.0071 0.4716 0.4716
Echinococcus multilocularis 0.0058 0.3215 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.4716 0.4716
Brugia malayi sulfakinin receptor protein 0.012 1 1
Echinococcus multilocularis neuroendocrine convertase 2 0.0045 0.1833 0.1038

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Activation of SMN expressed in HEK293 cells assessed as concentration required to reach 50% of maximum luciferase signal by SMN2-promotor driven luciferase reporter gene assay ChEMBL. 21819082
Potency (functional) 30.7483 uM PUBCHEM_BIOASSAY: Counterscreen Assay for Enhancers of SMN2 Splice Variant Expression: Modulation of SMN1 Expression for Further Probe SAR. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1474] ChEMBL. No reference
Potency (functional) 112.957 uM PUBCHEM_BIOASSAY: Counterscreen Assay for Enhancers of SMN2 Splice Variant Expression: Interaction with Luciferase Reporter for Further Probe SAR. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1474] ChEMBL. No reference

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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