Detailed information for compound 1763651

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.843 | Formula: C21H20ClF3N2O4
  • H donors: 3 H acceptors: 3 LogP: 4.97 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)N[C@@H]1CC[C@H](CC1)Oc1cccc(c1)C(=O)O
  • InChi: 1S/C21H20ClF3N2O4/c22-18-9-6-14(11-17(18)21(23,24)25)27-20(30)26-13-4-7-15(8-5-13)31-16-3-1-2-12(10-16)19(28)29/h1-3,6,9-11,13,15H,4-5,7-8H2,(H,28,29)(H2,26,27,30)/t13-,15-
  • InChiKey: RAUPBRGAXBXUCP-CTYIDZIISA-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 Raf-1 proto-oncogene, serine/threonine kinase Starlite/ChEMBL References
Homo sapiens epoxide hydrolase 2, cytoplasmic Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Loa Loa (eye worm) raf 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
Echinococcus multilocularis raf serine:threonine protein 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
Loa Loa (eye worm) raf kinase 0.026 0.0279 0.0279
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4157 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4087 0.9825 0.9706
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.4157 1 1
Schistosoma mansoni 6-phosphofructokinase 0.4157 1 1
Loa Loa (eye worm) hypothetical protein 0.4087 0.9825 0.9825
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0197 0.0122 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4157 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4087 0.9825 0.9706
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.2453 0.575 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4157 1 1
Mycobacterium ulcerans hypothetical protein 0.2453 0.575 1
Giardia lamblia Hypothetical protein 0.2453 0.575 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4157 1 1
Giardia lamblia Hypothetical protein 0.2453 0.575 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.2453 0.575 0.5
Loa Loa (eye worm) hypothetical protein 0.4157 1 1
Onchocerca volvulus 0.4157 1 0.5
Brugia malayi Raf kinase 0.0253 0.026 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.4087 0.9825 0.9706
Loa Loa (eye worm) hypothetical protein 0.2383 0.5575 0.5575
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4087 0.9825 0.9706

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 10.5 uM Antiproliferative activity against HUVEC after 72 hrs by MTT assay ChEMBL. 23726028
IC50 (binding) = 8.6 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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