Detailed information for compound 1827231

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 342.367 | Formula: C18H19FN4O2
  • H donors: 2 H acceptors: 2 LogP: 2.76 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1[C@H](Oc1cc(cnc1N)c1c[nH]nc1C)C)F
  • InChi: 1S/C18H19FN4O2/c1-10-15(9-22-23-10)12-6-17(18(20)21-8-12)25-11(2)14-7-13(19)4-5-16(14)24-3/h4-9,11H,1-3H3,(H2,20,21)(H,22,23)/t11-/m1/s1
  • InChiKey: DSEUYQRXYMKLJH-LLVKDONJSA-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
Homo sapiens anaplastic lymphoma receptor tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_132231 All targets in OG5_132231
Loa Loa (eye worm) TK/ALK protein kinase Get druggable targets OG5_132231 All targets in OG5_132231
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132231 All targets in OG5_132231
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) hypothetical protein 0.0506 0.2715 0.1934
Echinococcus multilocularis nervana 2 0.0971 0.5885 0.8113
Entamoeba histolytica protein kinase, putative 0.0506 0.2715 0.2715
Entamoeba histolytica PH domain containing protein kinase, putative 0.1079 0.6622 0.6622
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0506 0.2715 0.1934
Trichomonas vaginalis AGC family protein kinase 0.1574 1 1
Loa Loa (eye worm) AGC/NDR protein kinase 0.0506 0.2715 0.1934
Brugia malayi Hr1 repeat family protein 0.0506 0.2715 0.1713
Echinococcus granulosus nervana 2 0.0971 0.5885 0.8113
Leishmania major protein kinase, putative 0.0108 0 0.5
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative 0.0108 0 0.5
Brugia malayi protein kinase C II. 0.0506 0.2715 0.1713
Trichomonas vaginalis AGC family protein kinase 0.1574 1 1
Echinococcus multilocularis nervana 2 0.0971 0.5885 0.8113
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0982 0.5959 1
Entamoeba histolytica protein kinase 2, putative 0.0982 0.5959 0.5959
Entamoeba histolytica PH domain containing protein kinase, putative 0.1079 0.6622 0.6622
Trichomonas vaginalis AGC family protein kinase 0.1574 1 1
Trichomonas vaginalis AGC family protein kinase 0.1574 1 1
Toxoplasma gondii AGC kinase 0.1477 0.9337 1
Schistosoma mansoni serine/threonine-protein kinase 0.1079 0.6622 1
Trichomonas vaginalis AGC family protein kinase 0.1574 1 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.1477 0.9337 0.9266
Entamoeba histolytica protein kinase, putative 0.1574 1 1
Echinococcus granulosus nervana 2 0.0971 0.5885 0.8113
Leishmania major protein kinase, putative 0.0108 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0603 0.3378 0.3378
Giardia lamblia Kinase, AGC PKA 0.0982 0.5959 0.5
Loa Loa (eye worm) AGC/AKT protein kinase 0.1574 1 1
Trypanosoma cruzi Protein kinase B 0.1079 0.6622 1
Brugia malayi Protein kinase domain containing protein 0.0506 0.2715 0.1713
Trichomonas vaginalis AGC family protein kinase 0.0506 0.2715 0.2715
Echinococcus multilocularis Glutaredoxin protein 5 0.0971 0.5885 0.8113
Leishmania major serine/threonine-protein kinase a, putative 0.0108 0 0.5
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0506 0.2715 0.1934
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0982 0.5959 0.8303
Echinococcus granulosus serine/threonine protein kinase 0.1079 0.6622 1
Echinococcus multilocularis rac serine:threonine kinase 0.1079 0.6622 1
Loa Loa (eye worm) TK/ALK protein kinase 0.0285 0.1209 0.0267
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0982 0.5959 0.8999
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0495 0.2641 0.2641
Trypanosoma brucei rac serine-threonine kinase, putative 0.1574 1 1
Brugia malayi Protein kinase domain containing protein 0.0506 0.2715 0.1713
Brugia malayi p70 ribosomal S6 kinase beta 0.1477 0.9337 0.9246
Schistosoma mansoni serine/threonine-protein kinase 0.1079 0.6622 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0971 0.5885 0.8113
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0982 0.5959 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0506 0.2715 0.1934
Trypanosoma cruzi rac serine-threonine kinase, putative 0.1079 0.6622 1
Trichomonas vaginalis AGC family protein kinase 0.1574 1 1
Trichomonas vaginalis AGC family protein kinase 0.0506 0.2715 0.2715
Trichomonas vaginalis AGC family protein kinase 0.1574 1 1
Leishmania major folate/biopterin transporter, putative 0.0108 0 0.5
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0971 0.5885 0.8113
Echinococcus granulosus Glutaredoxin protein 5 0.0971 0.5885 0.8113
Trichomonas vaginalis AGC family protein kinase 0.0506 0.2715 0.2715
Loa Loa (eye worm) AGC/PKN protein kinase 0.0506 0.2715 0.1934
Entamoeba histolytica protein kinase, putative 0.1574 1 1
Echinococcus granulosus serine threonine protein kinase nrc 0.0982 0.5959 0.8303
Entamoeba histolytica protein kinase, putative 0.1477 0.9337 0.9337
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0982 0.5959 0.8303
Leishmania major protein kinase, putative,serine/threonine protein kinase, putative 0.0108 0 0.5
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0506 0.2715 0.1934

Activities

Activity type Activity value Assay description Source Reference
CL/F (ADMET) = 65 ml/min.kg Apparent total intrinsic clearance in human liver microsomes ChEMBL. 24432909
Ki (binding) = 2 nM Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to Km levels of ATP addition measured after 1 hr by microfluidic mobility shift assay ChEMBL. 24432909

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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