Detailed information for compound 1763645

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.439 | Formula: C22H24F3N3O4
  • H donors: 3 H acceptors: 2 LogP: 4.39 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)c1ccc(cc1)O[C@@H]1CC[C@H](CC1)NC(=O)Nc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C22H24F3N3O4/c1-26-20(29)14-2-8-17(9-3-14)31-18-10-4-15(5-11-18)27-21(30)28-16-6-12-19(13-7-16)32-22(23,24)25/h2-3,6-9,12-13,15,18H,4-5,10-11H2,1H3,(H,26,29)(H2,27,28,30)/t15-,18-
  • InChiKey: JNPWHXLRBKEIPP-RZDIXWSQSA-N  

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 epoxide hydrolase 2, cytoplasmic Starlite/ChEMBL References
Homo sapiens Raf-1 proto-oncogene, serine/threonine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis raf 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
Mycobacterium ulcerans epoxide hydrolase EphA Get druggable targets OG5_129061 All targets in OG5_129061
Loa Loa (eye worm) TKL/RAF/RAF protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Loa Loa (eye worm) raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) Get druggable targets OG5_129061 All targets in OG5_129061
Echinococcus granulosus raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Schistosoma mansoni serine/threonine protein 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

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
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.018 0.0229 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.4481 0.9828 0.9828
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1945 0.4169 0.4169
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1945 0.4169 0.4169
Echinococcus granulosus raf serine:threonine protein kinase 0.0262 0.0412 0.0412
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4481 0.9828 0.9828
Loa Loa (eye worm) raf kinase 0.026 0.0409 0.0409
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.269 0.5831 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.018 0.0229 1
Giardia lamblia Hypothetical protein 0.269 0.5831 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4558 1 1
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0077 0 0.5
Brugia malayi Raf kinase 0.0253 0.0392 1
Onchocerca volvulus 0.4558 1 1
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.018 0.0229 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.269 0.5831 1
Plasmodium falciparum purine nucleoside phosphorylase 0.018 0.0229 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.018 0.0229 0.0393
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4558 1 1
Mycobacterium leprae conserved hypothetical protein 0.0077 0 0.5
Mycobacterium leprae probable isochorismate synthase EntC 0.0077 0 0.5
Mycobacterium leprae Possible phosphoglycerate mutase 0.0077 0 0.5
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0077 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0077 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2613 0.566 0.566
Treponema pallidum uridine phosphorylase (udp) 0.018 0.0229 1
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0148 0.0159 0.0159
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4558 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1945 0.4169 0.4169
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0077 0 0.5
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.1498 0.3172 1
Schistosoma mansoni 6-phosphofructokinase 0.4558 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4558 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1945 0.4169 0.4169
Loa Loa (eye worm) hypothetical protein 0.4558 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.018 0.0229 0.0393
Loa Loa (eye worm) hypothetical protein 0.4481 0.9828 0.9828
Echinococcus multilocularis raf serine:threonine protein kinase 0.0262 0.0412 0.0412
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0077 0 0.5
Giardia lamblia Hypothetical protein 0.269 0.5831 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0077 0 0.5
Mycobacterium ulcerans hypothetical protein 0.269 0.5831 1
Plasmodium vivax purine nucleoside phosphorylase, putative 0.018 0.0229 1
Mycobacterium ulcerans epoxide hydrolase EphA 0.1498 0.3172 0.5439
Schistosoma mansoni serine/threonine protein kinase 0.0262 0.0412 0.0412
Mycobacterium leprae conserved hypothetical protein 0.0077 0 0.5
Toxoplasma gondii Purine nucleoside phosphorylase 0.018 0.0229 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4481 0.9828 0.9828
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4481 0.9828 0.9828
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.4558 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) > 25 uM Antiproliferative activity against HUVEC after 72 hrs by MTT assay ChEMBL. 23726028
IC50 (binding) = 0.5 nM Inhibition of human recombinant soluble epoxide hydrolase assessed as cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxyran-2-yl)methyl] carbonate conversion to 6-methoxy-2-naphthaldehyde preincubated for 5 mins prior to substrate addition by fluorescence assay ChEMBL. 23726028
IC50 (binding) > 10000 nM Inhibition of full length recombinant c-RAF (unknown origin) using MEK1 as substrate after 1 hr by luminescence assay ChEMBL. 23726028

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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