Detailed information for compound 943439

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.402 | Formula: C20H21F3N4O
  • H donors: 2 H acceptors: 3 LogP: 3.99 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@]1(O)CC[C@@H](CC1)Nc1ccn2c(n1)c(cn2)c1cccc(c1)C(F)(F)F
  • InChi: 1S/C20H21F3N4O/c1-19(28)8-5-15(6-9-19)25-17-7-10-27-18(26-17)16(12-24-27)13-3-2-4-14(11-13)20(21,22)23/h2-4,7,10-12,15,28H,5-6,8-9H2,1H3,(H,25,26)/t15-,19-
  • InChiKey: ITUYHNBWFITURV-RHDGDCLCSA-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 Pim-2 proto-oncogene, serine/threonine kinase Starlite/ChEMBL References
Homo sapiens Pim-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
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_134863 All targets in OG5_134863
Echinococcus granulosus proto oncogene serine:threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Loa Loa (eye worm) CAMK/PIM protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Brugia malayi Serine/threonine-protein kinase Pim-3 Get druggable targets OG5_134863 All targets in OG5_134863
Schistosoma japonicum ko:K04702 proto-oncogene serine/threonine-protein kinase Pim-1, putative Get druggable targets OG5_134863 All targets in OG5_134863
Loa Loa (eye worm) CAMK/PIM protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Onchocerca volvulus Serine\/threonine protein kinase homolog Get druggable targets OG5_134863 All targets in OG5_134863
Echinococcus multilocularis proto oncogene serine:threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei protein lipid droplet kinase (LDK) Pim-2 proto-oncogene, serine/threonine kinase 311 aa 278 aa 28.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0194 1 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0193 0.994 0.994
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0194 1 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.8392 0.8392
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0193 0.994 1
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0194 1 1
Schistosoma mansoni mannosidase alpha class 2a 0.0065 0.2217 0.2217
Echinococcus multilocularis alpha mannosidase 2 0.0065 0.2217 0.1411
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0194 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0193 0.994 0.994
Loa Loa (eye worm) hypothetical protein 0.0194 1 1
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0043 0.0939 1
Schistosoma mansoni mannosyl-oligosaccharide alpha-12-mannosidase 0.0194 1 1
Brugia malayi Protein kinase domain containing protein 0.0193 0.994 0.9934
Trichomonas vaginalis conserved hypothetical protein 0.0194 1 1
Loa Loa (eye worm) glycosyl hydrolase family 38 protein 0.0043 0.0939 0.0939
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0194 1 1
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0194 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0554 0.0554
Echinococcus granulosus alpha mannosidase 2 0.0037 0.0554 0.0164
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0043 0.0939 0.0939
Loa Loa (eye worm) mannosidase 0.0194 1 1
Brugia malayi Glycosyl hydrolases family 38 protein 0.0065 0.2217 0.1411
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0043 0.0939 0.0939
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0194 1 1
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0194 1 1
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0043 0.0939 0.5
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0193 0.994 0.994
Loa Loa (eye worm) hypothetical protein 0.0065 0.2217 0.2217
Echinococcus granulosus lysosomal alpha mannosidase 0.0043 0.0939 0.0564
Loa Loa (eye worm) hypothetical protein 0.0194 1 1
Echinococcus granulosus endoplasmic reticulum mannosyl oligosaccharide 0.0194 1 1
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0193 0.994 0.9934
Loa Loa (eye worm) hypothetical protein 0.0043 0.0939 0.0939
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0193 0.994 0.9938
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0043 0.0939 0.5
Echinococcus multilocularis transfer RNA-Trp 0.0194 1 1
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0194 1 1
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0194 1 1
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0194 1 1
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0194 1 1
Echinococcus multilocularis endoplasmic reticulum mannosyl oligosaccharide 0.0194 1 1
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0193 0.994 0.9934
Mycobacterium ulcerans alpha-mannosidase 0.0043 0.0939 0.5
Echinococcus granulosus mannosyl oligosaccharide 12 alpha mannosidase 0.0194 1 1
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0194 1 1
Echinococcus multilocularis mannosyl oligosaccharide 1,2 alpha mannosidase 0.0194 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 54 nM Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay ChEMBL. 25589932
IC50 (binding) = 54 nM Kinase-Glo Assay BINDINGDB. No reference
IC50 (binding) = 639 nM Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay ChEMBL. 25589932

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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