Detailed information for compound 458214

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.509 | Formula: C23H30N4O3
  • H donors: 2 H acceptors: 3 LogP: 3.84 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C(=O)NC[C@H]1CN(C(=O)O1)c1ccc2c(c1)CCCc1c2[nH]nc1C(C)C)C
  • InChi: 1S/C23H30N4O3/c1-13(2)20-19-7-5-6-15-10-16(8-9-18(15)21(19)26-25-20)27-12-17(30-23(27)29)11-24-22(28)14(3)4/h8-10,13-14,17H,5-7,11-12H2,1-4H3,(H,24,28)(H,25,26)/t17-/m0/s1
  • InChiKey: NNZBMHZCFBPVRU-KRWDZBQOSA-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 gamma secretase subunit aph 1 0.7297 1 1
Brugia malayi hypothetical protein 0.0923 0.0391 0.0391
Toxoplasma gondii hypothetical protein 0.0663 0 0.5
Schistosoma mansoni gamma-secretase subunit aph-1 0.7297 1 1
Brugia malayi hypothetical protein 0.0923 0.0391 0.0391
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.1776 0.1679 0.1679
Echinococcus multilocularis presenilin 0.1893 0.1854 0.1522
Trypanosoma cruzi Aph-1 protein, putative 0.2843 0.3287 1
Echinococcus granulosus presenilin 0.1893 0.1854 0.1522
Echinococcus multilocularis gamma secretase subunit aph 1 0.7297 1 1
Trypanosoma brucei Aph-1 protein, putative 0.2843 0.3287 1
Loa Loa (eye worm) hypothetical protein 0.1434 0.1162 0.1162
Brugia malayi Presenilin family protein 0.1893 0.1854 0.1854
Echinococcus multilocularis presenilin enhancer 2 0.1776 0.1679 0.134
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.1893 0.1854 0.1853
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.1893 0.1854 1
Entamoeba histolytica presenilin 1 peptidase, putative 0.1893 0.1854 0.5
Brugia malayi Amyloid A4 extracellular domain containing protein 0.1819 0.1743 0.1743
Loa Loa (eye worm) hypothetical protein 0.0923 0.0391 0.0391
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.1893 0.1854 1
Brugia malayi gamma-secretase subunit pen-2 0.1776 0.1679 0.1679
Echinococcus granulosus presenilin enhancer 2 0.1776 0.1679 0.134
Loa Loa (eye worm) hypothetical protein 0.077 0.0162 0.0162
Trypanosoma cruzi Aph-1 protein, putative 0.2843 0.3287 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.1893 0.1854 1
Schistosoma mansoni hypothetical protein 0.0923 0.0391 0.0391
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.7297 1 1
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.1893 0.1854 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.9 uM Inhibition of transcription and translation activity in Escherichia coli by luciferase reporter assay ChEMBL. 17590334
IC50 (functional) = 7.9 uM Inhibition of transcription and translation activity in Escherichia coli by luciferase reporter assay ChEMBL. 17590334
MIC (functional) = 4 ug ml-1 Antibacterial activity against Streptococcus pneumoniae SV1 SP3 by microbroth method ChEMBL. 17590334
MIC (functional) = 4 ug ml-1 Antibacterial activity against Streptococcus pyogenes C203 SP1-1 by microbroth method ChEMBL. 17590334
MIC (functional) = 8 ug ml-1 Antibacterial activity against Staphylococcus aureus UC76 SA1 by microbroth method ChEMBL. 17590334
MIC (functional) = 8 ug ml-1 Antibacterial activity against Enterococcus faecalis MG2 EF1 by microbroth method ChEMBL. 17590334
MIC (functional) = 32 ug ml-1 Antibacterial activity against Moraxella catarrhalis BC3531 by microbroth method ChEMBL. 17590334
MIC (functional) = 64 ug ml-1 Antibacterial activity against Heamophilus influenzae HI3542 by microbroth method ChEMBL. 17590334

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Escherichia coli ChEMBL23 17590334

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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