Detailed information for compound 1794775

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 357.332 | Formula: C19H16FNO5
  • H donors: 1 H acceptors: 4 LogP: 2.57 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C(=O)CC(=O)/C=C/c1[nH]cc(c1)C(=O)c1ccc(cc1)F
  • InChi: 1S/C19H16FNO5/c1-2-26-19(25)17(23)10-16(22)8-7-15-9-13(11-21-15)18(24)12-3-5-14(20)6-4-12/h3-9,11,21H,2,10H2,1H3/b8-7+
  • InChiKey: AIOYFQRMDIQQQN-BQYQJAHWSA-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
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0154 0.2796 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0244 0.4963 0.4963
Echinococcus granulosus metabotropic glutamate receptor 5 0.0056 0.0428 0.0428
Schistosoma mansoni tyrosine kinase 0.0145 0.2593 0.2593
Schistosoma mansoni tyrosine kinase 0.024 0.4876 0.4876
Echinococcus granulosus insulin receptor 0.0145 0.2593 0.2593
Brugia malayi Metabotropic glutamate receptor precursor. 0.0045 0.0176 0.0103
Loa Loa (eye worm) TK/INSR protein kinase 0.0145 0.2593 0.246
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0154 0.2796 0.2796
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0154 0.2796 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0145 0.2593 0.2593
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0154 0.2796 0.2796
Brugia malayi Protein kinase domain containing protein 0.0236 0.4772 0.4733
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0154 0.2796 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0056 0.0428 0.0428
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0051 0.0325 0.0325
Loa Loa (eye worm) TK/EGFR protein kinase 0.0453 1 1
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0154 0.2796 0.2796
Loa Loa (eye worm) hypothetical protein 0.0056 0.0428 0.0256
Schistosoma mansoni tyrosine kinase 0.0244 0.4963 0.4963
Schistosoma mansoni tyrosine kinase 0.0453 1 1
Brugia malayi fructose-1,6-bisphosphatase 0.0154 0.2796 0.2742
Toxoplasma gondii fructose-bisphospatase II 0.0154 0.2796 1
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0154 0.2796 0.2667
Echinococcus multilocularis epidermal growth factor receptor 0.0244 0.4963 0.4963
Echinococcus multilocularis insulin receptor 0.0145 0.2593 0.2593
Schistosoma mansoni tyrosine kinase 0.024 0.4876 0.4876
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0145 0.2593 0.2593
Loa Loa (eye worm) TK/ALK protein kinase 0.0236 0.477 0.4676
Echinococcus multilocularis epidermal growth factor receptor 0.0453 1 1
Echinococcus granulosus epidermal growth factor receptor 0.0244 0.4963 0.4963
Schistosoma mansoni tyrosine kinase 0.024 0.4876 0.4876
Echinococcus granulosus epidermal growth factor receptor 0.0453 1 1
Echinococcus multilocularis 0.014 0.2459 0.2459
Schistosoma mansoni tyrosine kinase 0.0244 0.4963 0.4963
Brugia malayi Protein kinase domain containing protein 0.0145 0.2593 0.2538
Loa Loa (eye worm) hypothetical protein 0.0204 0.4013 0.3906
Leishmania major 0.0154 0.2796 0.5
Schistosoma mansoni tyrosine kinase 0.0145 0.2593 0.2593

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6.3 uM Cytotoxicity against human MOLT4 cells overexpressing TdT assessed as growth inhibition after 24 to 48 hrs by MTT assay ChEMBL. 23968551
IC50 (binding) > 40 uM Inhibition of human recombinant DNA polymerase beta ChEMBL. 23968551
IC50 (ADMET) > 40 uM Cytotoxicity against TdT-deficient human HeLa cells assessed as growth inhibition after 24 to 48 hrs by MTT assay ChEMBL. 23968551
ID50 (binding) = 4.1 uM Inhibition of human recombinant TdT using [3H]dNTP as substrate after 10 mins by scintillation counting analysis ChEMBL. 23968551
ID50 (binding) = 11 uM Inhibition of human recombinant full length DNA polymerase lambda using [3H]dTTP as substrate and 10 poly(dA)/oligo(dT) as template-primer after 15 mins by scintillation counting analysis ChEMBL. 23968551
ID50 (binding) > 40 uM Inhibition of human recombinant full length DNA polymerase lambda TdT-like activity using [3H]dNTP as substrate after 10 mins by scintillation counting analysis ChEMBL. 23968551

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23968551

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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