TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 419.476 | Formula: C23H25N5O3
H donors: 3 H acceptors: 4 LogP: 2.19 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)N[C@@H]1CCc2c1cc(cc2)Oc1cnc2c(n1)c(c[nH]2)C(=O)N[C@@H](C1CC1)C
InChi: 1S/C23H25N5O3/c1-12(14-3-4-14)26-23(30)18-10-24-22-21(18)28-20(11-25-22)31-16-7-5-15-6-8-19(17(15)9-16)27-13(2)29/h5,7,9-12,14,19H,3-4,6,8H2,1-2H3,(H,24,25)(H,26,30)(H,27,29)/t12-,19-/m1/s1
InChiKey: ZLMYXZMBDPHCEG-CWTRNNRKSA-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	Janus kinase 3	Starlite/ChEMBL	References
Homo sapiens	Janus kinase 2	Starlite/ChEMBL	References
Homo sapiens	Janus kinase 1	Starlite/ChEMBL	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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	tubulin alpha chain, putative	0.0054	0.5177	1
Echinococcus granulosus	tubulin alpha chain	0.0021	0.1036	0.1036
Leishmania major	beta tubulin	0.0054	0.5177	0.462
Leishmania major	beta tubulin	0.0054	0.5177	0.462
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0054	0.5177	1
Plasmodium falciparum	histone deacetylase 2	0.0093	1	1
Echinococcus multilocularis	peroxisome assembly protein 26	0.0021	0.1036	0.1036
Schistosoma mansoni	alpha tubulin	0.0021	0.1036	0.1036
Echinococcus granulosus	Tubulin alpha 1 chain	0.0021	0.1036	0.1036
Schistosoma mansoni	tubulin subunit alpha	0.0021	0.1036	0.1036
Schistosoma mansoni	histone deacetylase 4 5	0.0093	1	1
Echinococcus granulosus	tubulin gamma 1 chain	0.0021	0.1036	0.1036
Entamoeba histolytica	tubulin family protein	0.0054	0.5177	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0054	0.5177	0.5177
Echinococcus multilocularis	tubulin alpha chain	0.0021	0.1036	0.1036
Loa Loa (eye worm)	hypothetical protein	0.0093	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0054	0.5177	0.5177
Loa Loa (eye worm)	histone deacetylase	0.0093	1	1
Brugia malayi	Tubulin alpha chain	0.0021	0.1036	0.1036
Leishmania major	beta tubulin	0.0054	0.5177	0.462
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0054	0.5177	0.5177
Toxoplasma gondii	beta-tubulin, putative	0.0054	0.5177	0.462
Trypanosoma brucei	beta tubulin	0.0054	0.5177	0.462
Onchocerca volvulus		0.0013	0	0.5
Brugia malayi	Tubulin alpha-2 chain	0.0021	0.1036	0.1036
Loa Loa (eye worm)	tubulin beta-4 chain	0.0054	0.5177	0.5177
Leishmania major	histone deacetylase, putative	0.0093	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0021	0.1036	0.1036
Onchocerca volvulus		0.0013	0	0.5
Echinococcus multilocularis	tubulin beta 1 chain	0.0054	0.5177	0.5177
Echinococcus granulosus	tubulin beta 1 chain	0.0054	0.5177	0.5177
Entamoeba histolytica	tubulin gamma chain	0.0021	0.1036	0.2
Onchocerca volvulus		0.0013	0	0.5
Plasmodium vivax	histone deacetylase, putative	0.0093	1	1
Loa Loa (eye worm)	tubulin gamma chain	0.0021	0.1036	0.1036
Schistosoma mansoni	histone deacetylase 4 5	0.0093	1	1
Echinococcus granulosus	tubulin alpha chain	0.0021	0.1036	0.1036
Toxoplasma gondii	beta tubulin	0.0054	0.5177	0.462
Leishmania major	beta tubulin	0.0054	0.5177	0.462
Brugia malayi	Histone deacetylase family protein	0.0093	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0054	0.5177	0.5177
Echinococcus multilocularis	Tubulin beta 2C chain	0.0054	0.5177	0.5177
Echinococcus multilocularis	histone deacetylase 6	0.0093	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0021	0.1036	0.1036
Echinococcus granulosus	histone deacetylase 6	0.0093	1	1
Leishmania major	beta tubulin	0.0054	0.5177	0.462
Plasmodium falciparum	tubulin beta chain	0.0054	0.5177	0.462
Schistosoma mansoni	alpha tubulin	0.0021	0.1036	0.1036
Loa Loa (eye worm)	hypothetical protein	0.0093	1	1
Echinococcus multilocularis	histone deacetylase 6	0.0093	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0021	0.1036	0.1036
Echinococcus granulosus	tubulin alpha chain	0.0021	0.1036	0.1036
Echinococcus granulosus	beta tubulin	0.0054	0.5177	0.5177
Leishmania major	beta tubulin	0.0054	0.5177	0.462
Echinococcus multilocularis	tubulin alpha 1C chain	0.0021	0.1036	0.1036
Schistosoma mansoni	tubulin subunit beta	0.0054	0.5177	0.5177
Onchocerca volvulus		0.0013	0	0.5
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0021	0.1036	0.1036
Echinococcus multilocularis	tubulin subunit TubB	0.0021	0.1036	0.1036
Echinococcus granulosus	Tubulin beta 2C chain	0.0054	0.5177	0.5177
Brugia malayi	Tubulin gamma chain	0.0021	0.1036	0.1036
Trypanosoma brucei	histone deacetylase 4	0.0093	1	1
Echinococcus granulosus	tubulin alpha	0.0021	0.1036	0.1036
Echinococcus granulosus	histone deacetylase	0.0093	1	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0021	0.1036	0.1036
Plasmodium vivax	histone deacetylase 2, putative	0.0093	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0021	0.1036	0.1036
Echinococcus granulosus	histone deacetylase 7	0.0093	1	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0054	0.5177	0.5177
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1036	0.1036
Echinococcus multilocularis	tubulin subunit beta	0.0054	0.5177	0.5177
Echinococcus granulosus	tubulin epsilon chain	0.0021	0.1036	0.1036
Echinococcus multilocularis	tubulin alpha chain	0.0021	0.1036	0.1036
Schistosoma mansoni	tubulin subunit alpha	0.0021	0.1036	0.1036
Echinococcus multilocularis	tubulin alpha 3 chain	0.0021	0.1036	0.1036
Echinococcus multilocularis	tubulin alpha 3 chain	0.0021	0.1036	0.1036
Echinococcus granulosus	Tubulin beta 2C chain	0.0054	0.5177	0.5177
Brugia malayi	beta-tubulin, identical	0.0054	0.5177	0.5177
Leishmania major	beta tubulin	0.0054	0.5177	0.462
Trypanosoma brucei	beta tubulin	0.0054	0.5177	0.462
Echinococcus granulosus	histone deacetylase 6	0.0093	1	1
Echinococcus granulosus	tubulin alpha chain	0.0021	0.1036	0.1036
Echinococcus granulosus	tubulin alpha 1C chain	0.0021	0.1036	0.1036
Schistosoma mansoni	tubulin subunit epsilon	0.0021	0.1036	0.1036
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0054	0.5177	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0054	0.5177	0.462
Trichomonas vaginalis	tubulin, putative	0.0054	0.5177	1
Echinococcus multilocularis	tubulin alpha chain	0.0021	0.1036	0.1036
Echinococcus granulosus	peroxisome assembly protein 26	0.0021	0.1036	0.1036
Onchocerca volvulus		0.0013	0	0.5
Echinococcus multilocularis	hypothetical protein	0.0021	0.1036	0.1036
Echinococcus multilocularis	Tubulin beta 2C chain	0.0054	0.5177	0.5177
Brugia malayi	tubulin alpha-2 chain	0.0021	0.1036	0.1036
Giardia lamblia	Beta tubulin	0.0054	0.5177	1
Echinococcus multilocularis	tubulin alpha chain	0.0021	0.1036	0.1036
Entamoeba histolytica	tubulin alpha chain, putative	0.0021	0.1036	0.2
Schistosoma mansoni	histone deacetylase hda2	0.0093	1	1
Echinococcus multilocularis	histone deacetylase 7	0.0093	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0054	0.5177	1
Echinococcus granulosus	tubulin subunit beta	0.0054	0.5177	0.5177
Leishmania major	beta tubulin	0.0054	0.5177	0.462
Trypanosoma cruzi	histone deacetylase, putative	0.0093	1	1
Plasmodium vivax	tubulin beta chain, putative	0.0054	0.5177	0.462
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0021	0.1036	0.1036
Trypanosoma cruzi	beta tubulin, putative	0.0054	0.5177	0.462
Echinococcus multilocularis	histone deacetylase	0.0093	1	1
Echinococcus multilocularis	tubulin alpha	0.0021	0.1036	0.1036
Echinococcus granulosus	Tubulin alpha 1 chain	0.0021	0.1036	0.1036
Trypanosoma brucei	histone deacetylase, putative	0.0093	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0021	0.1036	0.1036
Loa Loa (eye worm)	tubulin beta-1 chain	0.0054	0.5177	0.5177
Leishmania major	histone deacetylase, putative	0.0093	1	1
Brugia malayi	alpha-tubulin	0.0021	0.1036	0.1036
Leishmania major	beta tubulin	0.0054	0.5177	0.462
Echinococcus multilocularis	beta tubulin	0.0054	0.5177	0.5177
Entamoeba histolytica	tubulin alpha-1 chain	0.0021	0.1036	0.2
Echinococcus multilocularis	Tubulin beta 2C chain	0.0054	0.5177	0.5177
Echinococcus granulosus	histone deacetylase 6	0.0093	1	1
Plasmodium falciparum	histone deacetylase, putative	0.0093	1	1
Loa Loa (eye worm)	histone deacetylase 7A	0.0093	1	1
Schistosoma mansoni	alpha tubulin	0.0021	0.1036	0.1036
Trypanosoma brucei	beta tubulin	0.0054	0.5177	0.462
Leishmania major	beta tubulin	0.0054	0.5177	0.462
Echinococcus granulosus	tubulin alpha chain	0.0021	0.1036	0.1036
Loa Loa (eye worm)	tubulin beta-2A chain	0.0054	0.5177	0.5177
Loa Loa (eye worm)	BEN-1 protein	0.0054	0.5177	0.5177
Echinococcus granulosus	alpha tubulin	0.0021	0.1036	0.1036
Toxoplasma gondii	histone deacetylase HDAC1	0.0093	1	1
Schistosoma mansoni	tubulin subunit beta	0.0054	0.5177	0.5177
Echinococcus granulosus	tubulin alpha 3 chain	0.0021	0.1036	0.1036
Schistosoma mansoni	tubulin subunit alpha	0.0021	0.1036	0.1036
Loa Loa (eye worm)	tubulin alpha chain	0.0021	0.1036	0.1036
Trichomonas vaginalis	tubulin beta chain, putative	0.0054	0.5177	1
Onchocerca volvulus		0.0013	0	0.5
Brugia malayi	Tubulin beta-1 chain	0.0054	0.5177	0.5177
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0021	0.1036	0.1036
Leishmania major	beta tubulin	0.0054	0.5177	0.462
Echinococcus granulosus	tubulin subunit TubB	0.0021	0.1036	0.1036
Echinococcus granulosus	tubulin alpha 3 chain	0.0021	0.1036	0.1036
Schistosoma mansoni	tubulin subunit beta	0.0054	0.5177	0.5177
Leishmania major	beta tubulin	0.0054	0.5177	0.462
Loa Loa (eye worm)	alpha-tubulin	0.0021	0.1036	0.1036
Leishmania major	beta tubulin	0.0054	0.5177	0.462
Leishmania major	beta tubulin	0.0054	0.5177	0.462
Echinococcus multilocularis	beta tubulin	0.0054	0.5177	0.5177
Loa Loa (eye worm)	beta-tubulin	0.0054	0.5177	0.5177
Schistosoma mansoni	tubulin subunit gamma	0.0021	0.1036	0.1036
Echinococcus granulosus	beta tubulin	0.0054	0.5177	0.5177
Echinococcus multilocularis	tubulin epsilon chain	0.0021	0.1036	0.1036
Leishmania major	beta tubulin	0.0054	0.5177	0.462
Trypanosoma brucei	beta tubulin	0.0054	0.5177	0.462
Giardia lamblia	Beta tubulin	0.0054	0.5177	1
Trypanosoma cruzi	histone deacetylase, putative	0.0093	1	1
Giardia lamblia	Beta tubulin	0.0054	0.5177	1
Trypanosoma brucei	histone deacetylase 3	0.0093	1	1
Leishmania major	beta tubulin	0.0054	0.5177	0.462
Leishmania major	beta tubulin	0.0054	0.5177	0.462
Leishmania major	beta tubulin	0.0054	0.5177	0.462
Schistosoma mansoni	tubulin subunit beta	0.0054	0.5177	0.5177
Entamoeba histolytica	tubulin family protein	0.0054	0.5177	1
Loa Loa (eye worm)	tubulin beta chain	0.0054	0.5177	0.5177
Schistosoma mansoni	tubulin subunit beta	0.0054	0.5177	0.5177
Loa Loa (eye worm)	BEN-1 protein	0.0054	0.5177	0.5177
Echinococcus granulosus	Tubulin beta 2C chain	0.0054	0.5177	0.5177
Echinococcus granulosus	Tubulin alpha 1 chain	0.0021	0.1036	0.1036
Trypanosoma cruzi	histone deacetylase, putative	0.0093	1	1
Schistosoma mansoni	tubulin subunit beta	0.0054	0.5177	0.5177
Echinococcus multilocularis	histone deacetylase 6	0.0093	1	1
Brugia malayi	tubulin alpha chain - mouse	0.0021	0.1036	0.1036
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0021	0.1036	0.1036
Echinococcus multilocularis	tubulin gamma 1 chain	0.0021	0.1036	0.1036
Echinococcus multilocularis	Tubulin beta 2C chain	0.0054	0.5177	0.5177

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.014 uM	Inhibition of JAK3 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by Topcount analysis	ChEMBL.	23541670
IC50 (binding)	= 0.194 uM	Inhibition of JAK2 (unknown origin) expressed in SF21 cells using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by Topcount analysis	ChEMBL.	23541670
IC50 (binding)	= 1.75 uM	Inhibition of JAK1/3 in human PBMC expressing CD3 assessed as inhibition of IL2-induced STAT5a phosphorylation	ChEMBL.	23541670
IC50 (binding)	= 2.076 uM	Inhibition of JAK1 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 1 hr by Topcount analysis	ChEMBL.	23541670
IC50 (binding)	= 16.22 uM	Inhibition of JAK2 in human PBMC expressing CD14 assessed as inhibition of GM-CSF-induced STAT5a phosphorylation	ChEMBL.	23541670
IC50 (binding)	> 30 uM	Inhibition of JAK1/2 in human PBMC expressing CD14 assessed as inhibition of IFNgamma-induced STAT1 phosphorylation	ChEMBL.	23541670

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

ChEMBL: CHEMBL2376437

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 1766659