Detailed information for compound 2143136

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.106 | Formula: C21H20ClF3N2O4
  • H donors: 3 H acceptors: 3 LogP: 5.3 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=NC1CCC(CC1)Oc1ccc(cc1)C(=O)O)Nc1ccc(c(c1)C(F)(F)F)Cl
  • InChi: InChI=1S/C21H20ClF3N2O4/c22-18-10-5-14(11-17(18)21(23,24)25)27-20(30)26-13-3-8-16(9-4-13)31-15-6-1-12(2-7-15)19(28)29/h1-2,5-7,10-11,13,16H,3-4,8-9H2,(H,28,29)(H2,26,27,30)
  • InChiKey: XPNZXPSQLQGYMM-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
Plasmodium falciparum purine nucleoside phosphorylase No references
Homo sapiens B-Raf proto-oncogene, serine/threonine kinase No references
Homo sapiens epoxide hydrolase 2, cytoplasmic No references
Homo sapiens Raf-1 proto-oncogene, serine/threonine kinase No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Brugia malayi Raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Theileria parva purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516
Echinococcus multilocularis raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Entamoeba histolytica purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516
Plasmodium falciparum purine nucleoside phosphorylase Get druggable targets OG5_130516 All targets in OG5_130516
Mycobacterium ulcerans epoxide hydrolase EphA Get druggable targets OG5_129061 All targets in OG5_129061
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) Get druggable targets OG5_129061 All targets in OG5_129061
Plasmodium vivax purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516
Plasmodium yoelii purine nucleoside phosphorylase Get druggable targets OG5_130516 All targets in OG5_130516
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Schistosoma japonicum ko:K04365 B-Raf proto-oncogene serine/threonine-protein kinase, putative Get druggable targets OG5_130459 All targets in OG5_130459
Entamoeba histolytica purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516
Trichomonas vaginalis purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516
Loa Loa (eye worm) TKL/RAF/RAF protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Neospora caninum hypothetical protein Get druggable targets OG5_130516 All targets in OG5_130516
Plasmodium knowlesi purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516
Treponema pallidum uridine phosphorylase (udp) Get druggable targets OG5_130516 All targets in OG5_130516
Trichomonas vaginalis purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516
Theileria parva purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516
Plasmodium berghei purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516
Babesia bovis phosphorylase family protein Get druggable targets OG5_130516 All targets in OG5_130516
Echinococcus granulosus raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Treponema pallidum purine nucleoside phosphorylase (deoD) Get druggable targets OG5_130516 All targets in OG5_130516
Toxoplasma gondii Purine nucleoside phosphorylase Get druggable targets OG5_130516 All targets in OG5_130516
Theileria parva purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516
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 0.0523 1 1
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0032 0 0.5
Chlamydia trachomatis AMP nucleosidase 0.0032 0 0.5
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0032 0 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0032 0 0.5
Giardia lamblia UPL-1 0.0032 0 0.5
Loa Loa (eye worm) raf kinase 0.0521 0.9948 1
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0297 0.5389 0.5417
Leishmania major methylthioadenosine phosphorylase, putative 0.0032 0 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.018 0.3007 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0032 0 0.5
Plasmodium vivax purine nucleoside phosphorylase, putative 0.018 0.3007 0.5
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.018 0.3007 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.018 0.3007 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0032 0 0.5
Toxoplasma gondii Purine nucleoside phosphorylase 0.018 0.3007 1
Mycobacterium ulcerans epoxide hydrolase EphA 0.0197 0.3369 1
Brugia malayi Raf kinase 0.0505 0.9629 1
Echinococcus multilocularis raf serine:threonine protein kinase 0.0523 1 1
Plasmodium falciparum purine nucleoside phosphorylase 0.018 0.3007 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.018 0.3007 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0032 0 0.5
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0197 0.3369 1
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0032 0 0.5
Trypanosoma brucei uridine phosphorylase 0.0032 0 0.5
Mycobacterium leprae probable uridine phosphorylase 0.0032 0 0.5
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0032 0 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.018 0.3007 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0032 0 0.5
Treponema pallidum uridine phosphorylase (udp) 0.018 0.3007 1
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0032 0 0.5
Leishmania major nucleoside phosphorylase-like protein 0.0032 0 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0032 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.5 nM BindingDB_Patents: sEH Assay. See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay. ChEMBL. No reference
IC50 (binding) = 0.5 nM BindingDB_Patents: sEH Assay. See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P.; Hock, B.; Hammock, B. D. Anal. Biochem. 343:66-75; 2005) for sEH assay. ChEMBL. No reference
IC50 (binding) = 4300 nM ADP-Glo Kinase Assay BINDINGDB. No reference
IC50 (binding) > 10000 nM BindingDB_Patents: ADP-Glo Kinase Assay. Inhibitor Concentration at 50% enzyme inhibition (IC50) values were calculated by quantifying the end-point ADP production from each kinase reaction using the ADP-Glo Kinase Assay (Promega, Madison, Wis.) as described by the manufacturer. Reactions were performed in Tris buffer (50 mM pH 7.5, RT) containing 20 mM MgCl2 and 0.1% Bovine Serum Albumin. Each assay was performed in 60 uL of the solution in 10x75 mm borosilicate glass test tubes and allowed to continuously shake during the duration of the assay. The total ADP generated was quantified by transferring 25 uL (2x) of each assay to a 96-well luminescence assay plate, followed by the addition of 25 uL of ADP-Glo Reagent (45 min incubation) to remove any remaining ATP. For luminescence readings, 50 uL of Kinase Detection Reagent (45 min incubation) was added to convert the ADP generated from the kinase reaction to ATP, and luminescent intensity was measured using a luciferase/luciferin reaction. ChEMBL. No reference
IC50 (binding) > 10000 nM ADP-Glo Kinase Assay BINDINGDB. 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.
 
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

No literature references available for this target.

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