Detailed information for compound 1820934

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 587.626 | Formula: C30H33N7O6
  • H donors: 4 H acceptors: 8 LogP: 2.63 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCN(C(=O)c1cc(=O)cc(o1)C(=O)N[C@H]([C@@H](C(=O)Nc1cccc(c1)c1nnn[nH]1)O)Cc1ccccc1)CCC
  • InChi: 1S/C30H33N7O6/c1-3-13-37(14-4-2)30(42)25-18-22(38)17-24(43-25)28(40)32-23(15-19-9-6-5-7-10-19)26(39)29(41)31-21-12-8-11-20(16-21)27-33-35-36-34-27/h5-12,16-18,23,26,39H,3-4,13-15H2,1-2H3,(H,31,41)(H,32,40)(H,33,34,35,36)/t23-,26-/m0/s1
  • InChiKey: JXUBAEXCUVJOIL-OZXSUGGESA-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 serine/threonine protein kinase 0.0111 0.099 0.1415
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0674 0.6992 1
Loa Loa (eye worm) hypothetical protein 0.004 0.023 0.0329
Giardia lamblia Kinase, PLK 0.0111 0.099 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.099 1
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.099 1
Loa Loa (eye worm) hypothetical protein 0.0674 0.6992 1
Schistosoma mansoni hypothetical protein 0.004 0.023 0.0329
Loa Loa (eye worm) hypothetical protein 0.0059 0.0429 0.0613
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.099 1
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0674 0.6992 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.0429 0.0613
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.099 1
Schistosoma mansoni kinase 0.0057 0.0405 0.058
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0674 0.6992 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0111 0.099 0.099
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0674 0.6992 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0674 0.6992 1
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0674 0.6992 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0111 0.099 0.1415
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0607 0.6281 0.8984
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0674 0.6992 1
Echinococcus granulosus lysosomal protective protein 0.0674 0.6992 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0674 0.6992 1
Echinococcus multilocularis lysosomal protective protein 0.0674 0.6992 0.6992
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0674 0.6992 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.0429 0.0613
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.0429 0.0613
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.099 1
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.0674 0.6992 1
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0607 0.6281 0.6281
Schistosoma mansoni lysosomal protective protein precursor (cathepsin A) (carboxypeptidase 0.0067 0.0512 0.0733
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0674 0.6992 1
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.099 1
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0674 0.6992 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0111 0.099 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0111 0.099 0.1415
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.023 0.0329
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.099 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0111 0.099 0.1415

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 6 % Inhibition of recombinant human BACE1 using (7-methoxycoumarin-4-yl)acetyl-SEVNL*DAEFRK(2,4-dinitrophenyl)-RR-NH2) as substrate at 2 uM by FRET assay ChEMBL. 24360554

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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