TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 455.482 | Formula: C23H26FN5O4
H donors: 3 H acceptors: 5 LogP: 1.4 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: OCC(COc1cc(F)cc(c1)[C@H]1CCCN1c1ccn2c(n1)c(cn2)C(=O)NC1CC1)O
InChi: 1S/C23H26FN5O4/c24-15-8-14(9-18(10-15)33-13-17(31)12-30)20-2-1-6-28(20)21-5-7-29-22(27-21)19(11-25-29)23(32)26-16-3-4-16/h5,7-11,16-17,20,30-31H,1-4,6,12-13H2,(H,26,32)/t17?,20-/m1/s1
InChiKey: YDZSAJWQPHVDHL-UUSAFJCLSA-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	neurotrophic tyrosine kinase, receptor, type 1	Starlite/ChEMBL	No references
Homo sapiens	Janus kinase 2	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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Giardia lamblia	Beta tubulin	0.0027	1	0.5
Trichomonas vaginalis	tubulin alpha chain, putative	0.0027	1	0.5
Leishmania major	beta tubulin	0.0027	1	0.5
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0009	0.1425	0.1425
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0009	0.1425	0.1425
Leishmania major	beta tubulin	0.0027	1	0.5
Leishmania major	beta tubulin	0.0027	1	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0027	1	1
Schistosoma mansoni	tubulin subunit beta	0.0027	1	1
Echinococcus multilocularis	c src tyrosine kinase	0.0009	0.1425	0.1425
Loa Loa (eye worm)	TK/FER protein kinase	0.0009	0.1425	0.1425
Schistosoma mansoni	tubulin subunit beta	0.0027	1	1
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0009	0.1425	0.1425
Leishmania major	beta tubulin	0.0027	1	0.5
Brugia malayi	hypothetical protein	0.0009	0.1425	0.1425
Brugia malayi	Protein kinase domain containing protein	0.0009	0.1425	0.1425
Onchocerca volvulus		0.0009	0.1425	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0027	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0027	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0027	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0009	0.1425	0.1425
Trypanosoma cruzi	beta tubulin, putative	0.0027	1	0.5
Trypanosoma brucei	beta tubulin	0.0027	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	0.1425	0.1425
Schistosoma mansoni	tubulin subunit beta	0.0027	1	1
Loa Loa (eye worm)	SRC-1	0.0009	0.1425	0.1425
Schistosoma mansoni	tyrosine kinase	0.0009	0.1425	0.1425
Trichomonas vaginalis	tubulin gamma chain, putative	0.0027	1	0.5
Schistosoma mansoni	tyrosine kinase	0.0009	0.1425	0.1425
Giardia lamblia	Beta tubulin	0.0027	1	0.5
Echinococcus multilocularis	tyrosine protein kinase shark	0.0009	0.1425	0.1425
Leishmania major	beta tubulin	0.0027	1	0.5
Loa Loa (eye worm)	tubulin beta chain	0.0027	1	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0027	1	0.5
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0009	0.1425	0.1425
Trypanosoma brucei	beta tubulin	0.0027	1	0.5
Schistosoma mansoni	tubulin subunit beta	0.0027	1	1
Onchocerca volvulus		0.0009	0.1425	1
Onchocerca volvulus		0.0009	0.1425	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0009	0.1425	0.1425
Plasmodium vivax	tubulin beta chain, putative	0.0027	1	0.5
Leishmania major	beta tubulin	0.0027	1	0.5
Leishmania major	beta tubulin	0.0027	1	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0027	1	1
Echinococcus granulosus	beta tubulin	0.0027	1	1
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0009	0.1425	0.1425
Leishmania major	beta tubulin	0.0027	1	0.5
Giardia lamblia	Beta tubulin	0.0027	1	0.5
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0009	0.1425	0.1425
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0027	1	1
Echinococcus granulosus	tyrosine protein kinase Srms	0.0009	0.1425	0.1425
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0009	0.1425	0.1425
Brugia malayi	Protein kinase domain containing protein	0.0009	0.1425	0.1425
Echinococcus granulosus	c src tyrosine kinase	0.0009	0.1425	0.1425
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0009	0.1425	0.1425
Loa Loa (eye worm)	TK/FER protein kinase	0.0009	0.1425	0.1425
Schistosoma mansoni	tyrosine kinase	0.0009	0.1425	0.1425
Echinococcus multilocularis	tyrosine kinase	0.0009	0.1425	0.1425
Leishmania major	beta tubulin	0.0027	1	0.5
Onchocerca volvulus		0.0009	0.1425	1
Echinococcus granulosus	tyrosine kinase	0.0009	0.1425	0.1425
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0009	0.1425	0.1425
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0027	1	0.5
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0009	0.1425	0.1425
Brugia malayi	Protein kinase domain containing protein	0.0009	0.1425	0.1425
Loa Loa (eye worm)	tubulin beta-4 chain	0.0027	1	1
Onchocerca volvulus		0.0009	0.1425	1
Trypanosoma brucei	beta tubulin	0.0027	1	0.5
Leishmania major	beta tubulin	0.0027	1	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0009	0.1425	0.1425
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0009	0.1425	0.1425
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0009	0.1425	0.1425
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0009	0.1425	0.1425
Echinococcus granulosus	tubulin beta 1 chain	0.0027	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0027	1	1
Echinococcus multilocularis	beta tubulin	0.0027	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0027	1	1
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0009	0.1425	0.1425
Loa Loa (eye worm)	TK/FER protein kinase	0.0009	0.1425	0.1425
Entamoeba histolytica	tubulin family protein	0.0027	1	1
Brugia malayi	beta-tubulin, identical	0.0027	1	1
Leishmania major	beta tubulin	0.0027	1	0.5
Leishmania major	beta tubulin	0.0027	1	0.5
Schistosoma mansoni	tubulin subunit beta	0.0027	1	1
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0009	0.1425	0.1425
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0009	0.1425	0.1425
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0009	0.1425	0.1425
Loa Loa (eye worm)	BEN-1 protein	0.0027	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0009	0.1425	0.1425
Loa Loa (eye worm)	TK/ABL protein kinase	0.0009	0.1425	0.1425
Brugia malayi	Protein kinase domain containing protein	0.0009	0.1425	0.1425
Loa Loa (eye worm)	beta-tubulin	0.0027	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0027	1	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0027	1	1
Entamoeba histolytica	tubulin family protein	0.0027	1	1
Echinococcus granulosus	tubulin subunit beta	0.0027	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0027	1	0.5
Brugia malayi	SRC-1	0.0009	0.1425	0.1425
Echinococcus multilocularis	Tubulin beta 2C chain	0.0027	1	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0009	0.1425	0.1425
Echinococcus granulosus	tyrosine protein kinase Blk	0.0009	0.1425	0.1425
Schistosoma mansoni	tyrosine kinase	0.0009	0.1425	0.1425
Echinococcus granulosus	tyrosine kinase	0.0009	0.1425	0.1425
Leishmania major	beta tubulin	0.0027	1	0.5
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0009	0.1425	0.1425
Brugia malayi	Protein kinase domain containing protein	0.0009	0.1425	0.1425
Leishmania major	beta tubulin	0.0027	1	0.5
Onchocerca volvulus		0.0009	0.1425	1
Echinococcus granulosus	beta tubulin	0.0027	1	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0027	1	1
Toxoplasma gondii	beta-tubulin, putative	0.0027	1	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0009	0.1425	0.1425
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0027	1	0.5
Toxoplasma gondii	beta tubulin	0.0027	1	0.5
Leishmania major	beta tubulin	0.0027	1	0.5
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0009	0.1425	0.1425
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0009	0.1425	0.1425
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0009	0.1425	0.1425
Echinococcus multilocularis	beta tubulin	0.0027	1	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0009	0.1425	0.1425
Trypanosoma brucei	beta tubulin	0.0027	1	0.5
Trichomonas vaginalis	tubulin, putative	0.0027	1	0.5
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0009	0.1425	0.1425
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0009	0.1425	0.1425
Brugia malayi	SH2 domain containing protein	0.0009	0.1425	0.1425
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0009	0.1425	0.1425
Leishmania major	beta tubulin	0.0027	1	0.5
Plasmodium falciparum	tubulin beta chain	0.0027	1	0.5
Leishmania major	beta tubulin	0.0027	1	0.5
Loa Loa (eye worm)	TK protein kinase	0.0009	0.1425	0.1425
Loa Loa (eye worm)	TK/FER protein kinase	0.0009	0.1425	0.1425
Loa Loa (eye worm)	TK/FER protein kinase	0.0009	0.1425	0.1425
Echinococcus granulosus	Tubulin beta 2C chain	0.0027	1	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0009	0.1425	0.1425
Schistosoma mansoni	tyrosine kinase	0.0009	0.1425	0.1425
Loa Loa (eye worm)	BEN-1 protein	0.0027	1	1
Echinococcus multilocularis	tubulin subunit beta	0.0027	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0009	0.1425	0.1425
Brugia malayi	protein-tyrosine kinase	0.0009	0.1425	0.1425
Brugia malayi	Tyrosine-protein kinase abl-1	0.0009	0.1425	0.1425
Leishmania major	beta tubulin	0.0027	1	0.5
Echinococcus granulosus	tyrosine protein kinase shark	0.0009	0.1425	0.1425
Schistosoma mansoni	tyrosine kinase	0.0009	0.1425	0.1425
Loa Loa (eye worm)	TK/FER protein kinase	0.0009	0.1425	0.1425
Echinococcus granulosus	Tubulin beta 2C chain	0.0027	1	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0027	1	1
Brugia malayi	SH2 domain containing protein	0.0009	0.1425	0.1425
Schistosoma mansoni	tubulin subunit beta	0.0027	1	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0009	0.1425	0.1425

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.7 nM	BindingDB_Patents: ELISA Assay. An enzyme-linked immunosorbant assay (ELISA) was used to assess TrkA kinase activity in the presence of inhibitors. Immulon 4HBX 384-well microtiter plates (Thermo part #8755) were coated with a 0.025 mg/mL solution of poly (Glu, Ala, Tyr; 6:3:1; Sigma P3899). Various concentrations of test compound, 2.5 nM TrkA (Invitrogen Corp., histidine-tagged recombinant human TrkA, cytoplasmic domain), and 500 uM ATP were incubated for 25 minutes at ambient temperature in the coated plates while shaking The assay buffer consisted of 25 mM MOPS pH 7.5, 0.005% (v/v) Triton X-100 and 5 mM MgCl2. The reaction mixture was removed from the plate by washing with PBS containing 0.1% (v/v) Tween 20. The phosphorylated reaction product was detected using 0.2 ug/mL of a phosphotyrosine specific monoclonal antibody (clone PY20) conjugated to horseradish peroxidase in conjunction with the TMB Peroxidase Substrate System (KPL).	ChEMBL.	No reference
IC50 (binding)	= 1.7 nM	ELISA Assay	BINDINGDB.	No reference
IC50 (binding)	> 1000 nM	BindingDB_Patents: Inhibition Assay. Compounds of Formula I were screened for their ability to inhibit Jak2 using the general enzyme inhibition assay method, in which the assay mixture contained 500 µM ATP, 10 µM Omnia Y7 peptide (Catalog # IVGN KNZ3071C, Invitrogen Corporation, Carlsbad, Calif.) and 4 nM Jak2 in a total volume of 20 µL. Human Jak2 kinase domain comprising amino acids 808-1132 was purchased from Invitrogen Corporation, Carlsbad, Calif. (catalog # IVGN PV4210).	ChEMBL.	No reference
IC50 (binding)	> 1000 nM	BindingDB_Patents: Inhibition Assay. Compounds of Formula I were screened for their ability to inhibit Jak2 using the general enzyme inhibition assay method, in which the assay mixture contained 500 µM ATP, 10 µM Omnia Y7 peptide (Catalog # IVGN KNZ3071C, Invitrogen Corporation, Carlsbad, Calif.) and 4 nM Jak2 in a total volume of 20 µL. Human Jak2 kinase domain comprising amino acids 808-1132 was purchased from Invitrogen Corporation, Carlsbad, Calif. (catalog # IVGN PV4210).	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

ChEMBL: CHEMBL3676074

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.

Detailed information for compound 1976470