Detailed information for compound 1990728

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.842 | Formula: C20H18ClN5O2
  • H donors: 3 H acceptors: 5 LogP: 3.27 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)c1ccc2c(c1)CC(CC2)Nc1nccc(n1)c1ccc(nc1)Cl
  • InChi: 1S/C20H18ClN5O2/c21-18-6-4-14(11-23-18)17-7-8-22-20(25-17)24-16-5-3-12-1-2-13(19(27)26-28)9-15(12)10-16/h1-2,4,6-9,11,16,28H,3,5,10H2,(H,26,27)(H,22,24,25)
  • InChiKey: GUSIXONWBMQKIS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens histone deacetylase 8 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum histone deacetylase 1 histone deacetylase 8 286 aa 241 aa 44.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0803 0.5 0.5
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0803 0.5 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0803 0.5 0.5
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0803 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 900 nM BindingDB_Patents: Fluorometric Assay. Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 µl of HDAC8 enzyme solution (0.125 µg/µl) was transferred to assay plates (CORNING 3676). 1 µl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 µl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 µl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm). 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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