Detailed information for compound 1967203

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.385 | Formula: C18H22FN3O
  • H donors: 1 H acceptors: 2 LogP: 3.96 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Oc1c(F)c(ccc1C1CCCC1)c1cnc(cn1)N)C
  • InChi: 1S/C18H22FN3O/c1-11(2)23-18-13(12-5-3-4-6-12)7-8-14(17(18)19)15-9-22-16(20)10-21-15/h7-12H,3-6H2,1-2H3,(H2,20,22)
  • InChiKey: KRVJWEVLYHKUHZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 5-lipoxygenase-activating protein 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis RNA directed DNA polymerase 0.0174 0.2029 0.3558
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0091 0.0251 0.044
Schistosoma mansoni serine/threonine protein kinase 0.032 0.5165 0.9057
Echinococcus granulosus protein kinase C gamma type 0.0273 0.4169 0.731
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.0251 0.044
Trichomonas vaginalis AGC family protein kinase 0.0091 0.0251 1
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.0251 0.044
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.0251 0.044
Trichomonas vaginalis AGC family protein kinase 0.0091 0.0251 1
Trichomonas vaginalis AGC family protein kinase 0.0091 0.0251 1
Schistosoma mansoni serine/threonine protein kinase 0.0345 0.5703 1
Loa Loa (eye worm) hypothetical protein 0.0453 0.8037 0.8037
Loa Loa (eye worm) hypothetical protein 0.0453 0.8037 0.8037
Loa Loa (eye worm) hypothetical protein 0.0245 0.3563 0.3563
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0135 0.1197 0.2098
Schistosoma mansoni microsomal glutathione s-transferase 0.0135 0.1197 0.2098
Echinococcus multilocularis serine:threonine protein kinase 38 0.0091 0.0251 0.044
Brugia malayi protein kinase C II. 0.032 0.5165 1
Echinococcus granulosus protein kinase c iota type 0.0162 0.1785 0.313
Echinococcus granulosus RNA directed DNA polymerase 0.0174 0.2029 0.3558
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0091 0.0251 0.044
Trichomonas vaginalis AGC family protein kinase 0.0091 0.0251 1
Trichomonas vaginalis AGC family protein kinase 0.0091 0.0251 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0151 0.1534 1
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0091 0.0251 0.044
Loa Loa (eye worm) AGC/AKT protein kinase 0.0091 0.0251 0.0251
Trichomonas vaginalis AGC family protein kinase 0.0091 0.0251 1
Echinococcus multilocularis serine threonine protein kinase 0.0273 0.4169 0.731
Brugia malayi Protein kinase c protein 2 0.0255 0.3783 0.7187
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0135 0.1197 0.2098
Loa Loa (eye worm) hypothetical protein 0.0174 0.2029 0.2029
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0174 0.2029 0.3558
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.0251 0.044
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0184 0.2249 0.2249
Echinococcus granulosus Protein kinase C brain isozyme 0.0345 0.5703 1
Schistosoma mansoni atypical protein kinase C 0.0162 0.1785 0.313
Echinococcus granulosus protein kinase c epsilon type 0.032 0.5165 0.9057
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.032 0.5165 0.5165
Loa Loa (eye worm) hypothetical protein 0.0453 0.8037 0.8037
Trichomonas vaginalis AGC family protein kinase 0.0091 0.0251 1
Schistosoma mansoni serine/threonine protein kinase 0.0345 0.5703 1
Echinococcus granulosus NDR protein kinase 0.0091 0.0251 0.044
Echinococcus granulosus serine:threonine protein kinase N2 0.0091 0.0251 0.044
Trypanosoma brucei rac serine-threonine kinase, putative 0.0091 0.0251 0.5
Loa Loa (eye worm) AGC/NDR protein kinase 0.0091 0.0251 0.0251
Echinococcus multilocularis serine:threonine protein kinase N2 0.0091 0.0251 0.044
Echinococcus granulosus microsomal glutathione S transferase 3 0.0135 0.1197 0.2098
Loa Loa (eye worm) hypothetical protein 0.0524 0.9571 0.9571
Echinococcus multilocularis serine:threonine protein kinase N2 0.024 0.3454 0.6056
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0091 0.0251 0.044
Schistosoma mansoni serine/threonine kinase 0.0091 0.0251 0.044
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0091 0.0251 0.0251
Brugia malayi RasGEF domain containing protein 0.0142 0.1337 0.2209
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0091 0.0251 0.0251
Loa Loa (eye worm) RasGEF domain-containing protein 0.0213 0.2871 0.2871
Trichomonas vaginalis AGC family protein kinase 0.0091 0.0251 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0345 0.5703 1
Echinococcus granulosus serine:threonine protein kinase N2 0.0151 0.1534 0.2689
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0091 0.0251 0.044
Trichomonas vaginalis AGC family protein kinase 0.0091 0.0251 1
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0091 0.0251 0.0251
Trichomonas vaginalis AGC family protein kinase 0.0091 0.0251 1
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0091 0.0251 0.044
Loa Loa (eye worm) AGC/PKN protein kinase 0.0091 0.0251 0.0251
Trichomonas vaginalis AGC family protein kinase 0.0091 0.0251 1
Echinococcus multilocularis protein kinase c iota type 0.0162 0.1785 0.313
Echinococcus multilocularis protein kinase c epsilon type 0.032 0.5165 0.9057
Onchocerca volvulus 0.0453 0.8037 1
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0091 0.0251 0.0251
Toxoplasma gondii MAPEG family protein 0.0135 0.1197 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 92.1 nM BindingDB_Patents: Homogeneous Time Resolved Fluorescence Assay. The assay below is used to test the modulatory activity of compounds against FLAP. Human and mouse FLAP-encoding DNA was amplified by polymerase chain reaction and cloned into pFastBac1 (Invitrogen) with a NH2-terminal 6-His tag for expression in Spodoptera frugiperda (Sf-9) cells. FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid). The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 ug/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. 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.
 
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.