Detailed information for compound 458703

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 475.54 | Formula: C26H29N5O4
  • H donors: 3 H acceptors: 3 LogP: 3.41 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CNc1n[nH]c2c1CCCc1c2ccc(c1)N1C[C@@H](OC1=O)CNC(=O)C
  • InChi: 1S/C26H29N5O4/c1-16(32)27-14-21-15-31(26(33)35-21)19-8-11-22-18(12-19)4-3-5-23-24(22)29-30-25(23)28-13-17-6-9-20(34-2)10-7-17/h6-12,21H,3-5,13-15H2,1-2H3,(H,27,32)(H2,28,29,30)/t21-/m0/s1
  • InChiKey: GJGWVSAXYFBUHW-NRFANRHFSA-N  

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
Schistosoma mansoni hypothetical protein 0.0069 0.7941 1
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0014 0.089 0.089
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0014 0.089 0.0917
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0084 1 1
Echinococcus granulosus nuclear factor of activated T cells 5 0.0074 0.8647 0.8647
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0084 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.089 0.0917
Echinococcus multilocularis jun protein 0.0084 1 1
Echinococcus multilocularis Ankyrin 0.0015 0.0906 0.0906
Brugia malayi Uncoordinated protein 44 0.0014 0.089 0.089
Schistosoma mansoni jun-related protein 0.0069 0.7941 1
Brugia malayi Death domain containing protein 0.0014 0.089 0.089
Echinococcus multilocularis netrin receptor unc 5 0.0014 0.089 0.089
Echinococcus granulosus netrin receptor unc 5 0.0014 0.089 0.089
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0015 0.0906 0.1141
Schistosoma mansoni hypothetical protein 0.0014 0.089 0.112
Brugia malayi Immunoglobulin I-set domain containing protein 0.0014 0.089 0.089
Onchocerca volvulus 0.0066 0.7639 1
Onchocerca volvulus Netrin receptor homolog 0.0014 0.089 0.1165
Loa Loa (eye worm) hypothetical protein 0.0082 0.9699 1
Echinococcus granulosus jun protein 0.0084 1 1
Echinococcus granulosus Ankyrin 0.0015 0.0906 0.0906
Schistosoma mansoni netrin receptor unc5 0.0014 0.089 0.112
Brugia malayi Protein kinase domain containing protein 0.0014 0.089 0.089
Echinococcus granulosus death domain containing protein 0.0014 0.089 0.089
Brugia malayi hypothetical protein 0.0066 0.7639 0.7639
Schistosoma mansoni ankyrin 23/unc44 0.0014 0.089 0.112
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0074 0.8647 0.8647
Loa Loa (eye worm) hypothetical protein 0.0015 0.0906 0.0934
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0014 0.089 0.089

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.2 uM Inhibition of transcription and translation activity in Esherichia coli by luciferase reporter assay ChEMBL. 17562363
IC50 (functional) = 2.2 uM Inhibition of transcription and translation activity in Esherichia coli by luciferase reporter assay ChEMBL. 17562363
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against Streptococcus pneumoniae SV1 SP3 ChEMBL. 17562363
MIC (functional) = 1 ug ml-1 Antibacterial activity against Staphylococcus aureus UC76 SA1 ChEMBL. 17562363
MIC (functional) = 1 ug ml-1 Antibacterial activity against Enterococcus faecalis MGH2 EF1-1 ChEMBL. 17562363
MIC (functional) = 4 ug ml-1 Antibacterial activity against Moraxella catarrhalis BC3531 ChEMBL. 17562363
MIC (functional) = 8 ug ml-1 Antibacterial activity against Haemophilus influenzae HI3542 ChEMBL. 17562363

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Escherichia coli ChEMBL23 17562363

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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