Detailed information for compound 1579673

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 780.733 | Formula: C40H36N4O13
  • H donors: 2 H acceptors: 8 LogP: 2.07 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OCc1ccccc1)NCC#Cc1cnc2c(c1)/C(=C\1/c3ccccc3N(C1=O)[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)/C(=O)N2
  • InChi: 1S/C40H36N4O13/c1-21(45)52-20-30-33(54-22(2)46)34(55-23(3)47)35(56-24(4)48)39(57-30)44-29-15-9-8-14-27(29)32(38(44)50)31-28-17-26(18-42-36(28)43-37(31)49)13-10-16-41-40(51)53-19-25-11-6-5-7-12-25/h5-9,11-12,14-15,17-18,30,33-35,39H,16,19-20H2,1-4H3,(H,41,51)(H,42,43,49)/b32-31+/t30-,33-,34+,35-,39-/m1/s1
  • InChiKey: HNOYMTUADQBVHL-PAVKQHPRSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 multilocularis proteasome (prosome, macropain) 0.0241 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0241 1 1
Mycobacterium ulcerans proteasome PrcB 0.0241 1 0.5
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0241 1 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0241 1 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0241 1 0.5
Leishmania major proteasome beta 5 subunit, putative 0.0241 1 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0241 1 1
Echinococcus granulosus proteasome prosome macropain 0.0241 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0241 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0241 1 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0241 1 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0241 1 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.0241 1 1
Plasmodium falciparum proteasome subunit beta type-5 0.0241 1 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0241 1 1
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0241 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) > 65 % Inhibition of GST-CDK5/p25 expressed in Escherichia coli assessed as residual enzyme activity at 10 uM ChEMBL. 19232788
Activity (binding) > 65 % Inhibition of rat GST-fused Dyrk1a expressed in Escherichia coli assessed as residual enzyme activity at 10 uM ChEMBL. 19232788
Inhibition (functional) = 0 % Antiproliferative activity against human HL60 cells at 1 uM after 72 hrs by MTS assay ChEMBL. 19232788
Inhibition (functional) = 4 % Antiproliferative activity against human K562 cells at 1 uM after 72 hrs by MTS assay ChEMBL. 19232788
Inhibition (functional) = 11 % Antiproliferative activity against human HL60 cells at 10 uM after 72 hrs by MTS assay ChEMBL. 19232788
Inhibition (functional) = 59 % Antiproliferative activity against human K562 cells at 10 uM after 72 hrs by MTS assay ChEMBL. 19232788

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.