TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 484.513 | Formula: C26H27F3N4O2
H donors: 2 H acceptors: 3 LogP: 3.66 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CO[C@@H]1[C@H](C)C[C@@H](C[C@@H]1N)c1ccncc1NC(=O)c1ccc(c(n1)c1c(F)cc(cc1F)C)F
InChi: 1S/C26H27F3N4O2/c1-13-8-18(28)23(19(29)9-13)24-17(27)4-5-21(32-24)26(34)33-22-12-31-7-6-16(22)15-10-14(2)25(35-3)20(30)11-15/h4-9,12,14-15,20,25H,10-11,30H2,1-3H3,(H,33,34)/t14-,15+,20+,25-/m1/s1
InChiKey: FIWUALBYNQLBJL-GFXIYDJXSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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-1 proto-oncogene, serine/threonine kinase	Starlite/ChEMBL	No references
Homo sapiens	Pim-2 proto-oncogene, serine/threonine kinase	Starlite/ChEMBL	No references
Homo sapiens	Pim-3 proto-oncogene, serine/threonine kinase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	Get druggable targets OG5_134863	All targets in OG5_134863
Schistosoma mansoni	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
Echinococcus multilocularis	proto oncogene 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
Brugia malayi	Serine/threonine-protein kinase Pim-3	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
Loa Loa (eye worm)	CAMK/PIM protein kinase	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

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-3 proto-oncogene, serine/threonine kinase	326 aa	296 aa	29.7 %
Trypanosoma brucei	protein lipid droplet kinase (LDK)	Pim-2 proto-oncogene, serine/threonine kinase	311 aa	278 aa	28.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	beta-tubulin, putative	0.0237	0.4678	1
Brugia malayi	Serine/threonine-protein kinase Pim-3	0.0385	1	1
Echinococcus multilocularis	beta tubulin	0.0237	0.4678	0.4226
Loa Loa (eye worm)	beta-tubulin	0.0237	0.4678	0.4678
Leishmania major	alpha tubulin	0.0179	0.2606	0.4682
Echinococcus granulosus	tubulin alpha 3 chain	0.0179	0.2606	0.1979
Echinococcus granulosus	Tubulin beta 2C chain	0.0237	0.4678	0.4226
Echinococcus multilocularis	Tubulin beta 2C chain	0.0237	0.4678	0.4226
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0179	0.2606	0.1979
Brugia malayi	beta-tubulin, identical	0.0237	0.4678	0.4226
Echinococcus granulosus	tubulin alpha 1C chain	0.0179	0.2606	0.1979
Leishmania major	beta tubulin	0.0237	0.4678	1
Trypanosoma cruzi	beta tubulin, putative	0.0237	0.4678	1
Leishmania major	beta tubulin	0.0237	0.4678	1
Leishmania major	alpha tubulin	0.0179	0.2606	0.4682
Giardia lamblia	Beta tubulin	0.0237	0.4678	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0179	0.2606	0.1979
Leishmania major	alpha tubulin	0.0179	0.2606	0.4682
Leishmania major	alpha tubulin	0.0179	0.2606	0.4682
Echinococcus granulosus	tubulin alpha 1C chain	0.0179	0.2606	0.1979
Loa Loa (eye worm)	BEN-1 protein	0.0237	0.4678	0.4678
Echinococcus granulosus	peroxisome assembly protein 26	0.0179	0.2606	0.1979
Toxoplasma gondii	beta tubulin	0.0237	0.4678	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0128	0.0782	0.1672
Trypanosoma brucei	alpha tubulin	0.0179	0.2606	0.4682
Echinococcus multilocularis	tubulin alpha chain	0.0179	0.2606	0.1979
Plasmodium falciparum	tubulin beta chain	0.0237	0.4678	1
Leishmania major	alpha tubulin	0.0179	0.2606	0.4682
Leishmania major	beta tubulin	0.0237	0.4678	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0128	0.0782	0.1672
Brugia malayi	Tubulin beta-1 chain	0.0237	0.4678	0.4226
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0124	0.0606	0.1296
Echinococcus multilocularis	proto oncogene serine:threonine protein kinase	0.0385	1	1
Schistosoma mansoni	alpha tubulin	0.0179	0.2606	0.1979
Schistosoma mansoni	tubulin subunit beta	0.0237	0.4678	0.4226
Echinococcus granulosus	tubulin alpha chain	0.0179	0.2606	0.1979
Schistosoma mansoni	tubulin subunit beta	0.0237	0.4678	0.4226
Echinococcus granulosus	Tubulin alpha 1 chain	0.0179	0.2606	0.1979
Trypanosoma brucei	alpha tubulin	0.0179	0.2606	0.4682
Leishmania major	beta tubulin	0.0237	0.4678	1
Echinococcus granulosus	tubulin subunit beta	0.0237	0.4678	0.4226
Echinococcus granulosus	beta tubulin	0.0237	0.4678	0.4226
Entamoeba histolytica	tubulin family protein	0.0237	0.4678	1
Giardia lamblia	Alpha-tubulin	0.0179	0.2606	0.4682
Loa Loa (eye worm)	alpha-tubulin	0.0179	0.2606	0.2606
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	0.0385	1	1
Leishmania major	beta tubulin	0.0237	0.4678	1
Schistosoma mansoni	tubulin subunit alpha	0.0179	0.2606	0.1979
Loa Loa (eye worm)	tubulin beta chain	0.0237	0.4678	0.4678
Loa Loa (eye worm)	tubulin beta-2A chain	0.0237	0.4678	0.4678
Trypanosoma brucei	alpha tubulin	0.0179	0.2606	0.4682
Echinococcus multilocularis	tubulin alpha chain	0.0179	0.2606	0.1979
Loa Loa (eye worm)	hypothetical protein	0.0179	0.2606	0.2606
Loa Loa (eye worm)	tubulin gamma chain	0.0128	0.0782	0.0782
Echinococcus granulosus	tubulin alpha chain	0.0179	0.2606	0.1979
Leishmania major	alpha tubulin	0.0179	0.2606	0.4682
Echinococcus multilocularis	beta tubulin	0.0237	0.4678	0.4226
Echinococcus granulosus	tubulin alpha chain	0.0179	0.2606	0.1979
Echinococcus multilocularis	tubulin alpha 1C chain	0.0179	0.2606	0.1979
Echinococcus multilocularis	tubulin subunit beta	0.0237	0.4678	0.4226
Schistosoma mansoni	tubulin subunit alpha	0.0179	0.2606	0.1979
Leishmania major	alpha tubulin	0.0179	0.2606	0.4682
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0237	0.4678	0.4226
Schistosoma mansoni	tubulin subunit beta	0.0237	0.4678	0.4226
Echinococcus multilocularis	tubulin alpha 3 chain	0.0179	0.2606	0.1979
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0237	0.4678	1
Toxoplasma gondii	alpha tubulin TUBA1	0.0179	0.2606	0.4682
Echinococcus granulosus	tubulin subunit TubB	0.0179	0.2606	0.1979
Brugia malayi	Tubulin alpha-2 chain	0.0179	0.2606	0.1979
Echinococcus multilocularis	hypothetical protein	0.0179	0.2606	0.1979
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0385	1	1
Echinococcus granulosus	alpha tubulin	0.0179	0.2606	0.1979
Echinococcus multilocularis	tubulin alpha 3 chain	0.0179	0.2606	0.1979
Plasmodium vivax	tubulin beta chain, putative	0.0237	0.4678	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0237	0.4678	0.4226
Toxoplasma gondii	beta-1 tubulin, putative	0.0237	0.4678	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0179	0.2606	0.5571
Echinococcus multilocularis	tubulin alpha chain	0.0179	0.2606	0.1979
Echinococcus granulosus	tubulin beta 4A class IVa	0.0237	0.4678	0.4226
Echinococcus multilocularis	tubulin alpha chain	0.0179	0.2606	0.1979
Echinococcus multilocularis	Tubulin beta 2C chain	0.0237	0.4678	0.4226
Loa Loa (eye worm)	tubulin alpha 2	0.0124	0.0606	0.0606
Echinococcus multilocularis	tubulin subunit TubB	0.0179	0.2606	0.1979
Echinococcus multilocularis	peroxisome assembly protein 26	0.0179	0.2606	0.1979
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0124	0.0606	0.0606
Giardia lamblia	Alpha-tubulin	0.0179	0.2606	0.4682
Schistosoma mansoni	tubulin subunit alpha	0.0179	0.2606	0.1979
Plasmodium vivax	tubulin alpha chain, putative	0.0179	0.2606	0.4682
Plasmodium vivax	tubulin alpha chain, putative	0.0179	0.2606	0.4682
Trypanosoma brucei	beta tubulin	0.0237	0.4678	1
Leishmania major	beta tubulin	0.0237	0.4678	1
Leishmania major	beta tubulin	0.0237	0.4678	1
Echinococcus granulosus	tubulin alpha chain	0.0179	0.2606	0.1979
Echinococcus granulosus	beta tubulin	0.0237	0.4678	0.4226
Schistosoma mansoni	tubulin subunit beta	0.0237	0.4678	0.4226
Leishmania major	alpha tubulin	0.0179	0.2606	0.4682
Loa Loa (eye worm)	BEN-1 protein	0.0237	0.4678	0.4678
Toxoplasma gondii	alpha-tubulin I, putative	0.0179	0.2606	0.4682
Trichomonas vaginalis	tubulin gamma chain, putative	0.0237	0.4678	1
Schistosoma mansoni	tubulin subunit beta	0.0237	0.4678	0.4226
Trypanosoma cruzi	alpha tubulin, putative	0.0179	0.2606	0.4682
Loa Loa (eye worm)	alpha-tubulin	0.0179	0.2606	0.2606
Leishmania major	alpha tubulin	0.0179	0.2606	0.4682
Echinococcus granulosus	Tubulin beta 2C chain	0.0237	0.4678	0.4226
Brugia malayi	Tubulin alpha chain	0.0179	0.2606	0.1979
Trichomonas vaginalis	tubulin beta chain, putative	0.0179	0.2606	0.5571
Echinococcus multilocularis	Tubulin beta 2C chain	0.0237	0.4678	0.4226
Trypanosoma brucei	beta tubulin	0.0237	0.4678	1
Leishmania major	beta tubulin	0.0237	0.4678	1
Leishmania major	beta tubulin	0.0237	0.4678	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0237	0.4678	0.4226
Leishmania major	beta tubulin	0.0237	0.4678	1
Schistosoma mansoni	tubulin subunit beta	0.0237	0.4678	0.4226
Schistosoma mansoni	serine/threonine protein kinase	0.0385	1	1
Leishmania major	beta tubulin	0.0237	0.4678	1
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0385	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0179	0.2606	0.5571
Trichomonas vaginalis	tubulin beta chain, putative	0.0237	0.4678	1
Leishmania major	alpha tubulin	0.0179	0.2606	0.4682
Leishmania major	alpha tubulin	0.0179	0.2606	0.4682
Trichomonas vaginalis	tubulin, putative	0.0237	0.4678	1
Trypanosoma brucei	beta tubulin	0.0237	0.4678	1
Entamoeba histolytica	tubulin alpha chain, putative	0.0179	0.2606	0.4682
Schistosoma mansoni	alpha tubulin	0.0179	0.2606	0.1979
Entamoeba histolytica	tubulin family protein	0.0237	0.4678	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0179	0.2606	0.1979
Schistosoma mansoni	alpha tubulin	0.0179	0.2606	0.1979
Echinococcus granulosus	Tubulin beta 2C chain	0.0237	0.4678	0.4226
Trichomonas vaginalis	tubulin gamma chain, putative	0.0128	0.0782	0.1672
Trichomonas vaginalis	tubulin beta chain, putative	0.0179	0.2606	0.5571
Leishmania major	beta tubulin	0.0237	0.4678	1
Echinococcus granulosus	tubulin alpha chain	0.0179	0.2606	0.1979
Plasmodium falciparum	alpha tubulin 2	0.0179	0.2606	0.4682
Brugia malayi	Tubulin alpha-2 chain	0.0179	0.2606	0.1979
Leishmania major	alpha tubulin	0.0179	0.2606	0.4682
Leishmania major	beta tubulin	0.0237	0.4678	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0179	0.2606	0.1979
Entamoeba histolytica	tubulin alpha-1 chain	0.0179	0.2606	0.4682
Brugia malayi	tubulin alpha chain - mouse	0.0179	0.2606	0.1979
Leishmania major	beta tubulin	0.0237	0.4678	1
Loa Loa (eye worm)	tubulin alpha chain	0.0179	0.2606	0.2606
Loa Loa (eye worm)	tubulin alpha 2	0.0124	0.0606	0.0606
Brugia malayi	alpha-tubulin	0.0179	0.2606	0.1979
Echinococcus granulosus	tubulin alpha 3 chain	0.0179	0.2606	0.1979
Echinococcus multilocularis	tubulin beta 1 chain	0.0237	0.4678	0.4226
Leishmania major	beta tubulin	0.0237	0.4678	1
Echinococcus multilocularis	tubulin alpha chain	0.0179	0.2606	0.1979
Echinococcus multilocularis	Tubulin beta 2C chain	0.0237	0.4678	0.4226
Trichomonas vaginalis	tubulin beta chain, putative	0.0179	0.2606	0.5571
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0179	0.2606	0.2606
Plasmodium falciparum	alpha tubulin 1	0.0179	0.2606	0.4682
Loa Loa (eye worm)	tubulin beta-4 chain	0.0237	0.4678	0.4678
Leishmania major	beta tubulin	0.0237	0.4678	1
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0606	0.0606
Trypanosoma brucei	alpha tubulin	0.0179	0.2606	0.4682
Leishmania major	beta tubulin	0.0237	0.4678	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0179	0.2606	0.5571
Giardia lamblia	Beta tubulin	0.0237	0.4678	1
Leishmania major	beta tubulin	0.0237	0.4678	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0179	0.2606	0.1979
Loa Loa (eye worm)	tubulin beta-1 chain	0.0237	0.4678	0.4678
Trypanosoma brucei	beta tubulin	0.0237	0.4678	1
Echinococcus granulosus	tubulin beta 1 chain	0.0237	0.4678	0.4226
Trichomonas vaginalis	tubulin alpha chain, putative	0.0237	0.4678	1
Onchocerca volvulus	Serine\/threonine protein kinase homolog	0.0385	1	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0179	0.2606	0.5571
Loa Loa (eye worm)	tubulin alpha chain	0.0179	0.2606	0.2606
Echinococcus granulosus	Tubulin beta 2C chain	0.0237	0.4678	0.4226
Echinococcus granulosus	Tubulin alpha 1 chain	0.0179	0.2606	0.1979
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0179	0.2606	0.5571
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0179	0.2606	0.5571
Giardia lamblia	Beta tubulin	0.0237	0.4678	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0237	0.4678	1
Brugia malayi	tubulin alpha-2 chain	0.0179	0.2606	0.1979

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.12 nM	BindingDB_Patents: AlphaScreen Assay. Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.	ChEMBL.	No reference
IC50 (binding)	= 130.33 nM	BindingDB_Patents: AlphaScreen Assay. Pim 1, Pim 2 and Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, and Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.	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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1990076