TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 412.53 | Formula: C25H28N6
H donors: 0 H acceptors: 3 LogP: 3.18 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: C1CCN(C1)CCCn1cnc2c1cc(cc2)c1c2CCCn2nc1c1ccccn1
InChi: 1S/C25H28N6/c1-2-11-26-21(7-1)25-24(22-8-5-16-31(22)28-25)19-9-10-20-23(17-19)30(18-27-20)15-6-14-29-12-3-4-13-29/h1-2,7,9-11,17-18H,3-6,8,12-16H2
InChiKey: MRWVGMSSTRXBOX-UHFFFAOYSA-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	activin A receptor, type IB	Starlite/ChEMBL	References
Homo sapiens	sterile alpha motif and leucine zipper containing kinase AZK	Starlite/ChEMBL	References
Homo sapiens	transforming growth factor, beta receptor II (70/80kDa)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium knowlesi	tyrosine kinase-like protein, putative	Get druggable targets OG5_130251	All targets in OG5_130251
Plasmodium berghei	tyrosine kinase-like protein, putative	Get druggable targets OG5_130251	All targets in OG5_130251
Loa Loa (eye worm)	TKL/STKR/TYPE1 protein kinase	Get druggable targets OG5_129709	All targets in OG5_129709
Plasmodium vivax	tyrosine kinase-like protein, putative	Get druggable targets OG5_130251	All targets in OG5_130251
Plasmodium falciparum	tyrosine kinase-like protein, putative	Get druggable targets OG5_130251	All targets in OG5_130251
Plasmodium yoelii	MORN repeat, putative	Get druggable targets OG5_130251	All targets in OG5_130251
Neospora caninum	Protein kinase domain-containing protein (EC 2.7.11.-), related	Get druggable targets OG5_130251	All targets in OG5_130251
Cryptosporidium parvum	Ser/Thr protein kinase with MORN repeats at the N-terminus and a sterile alpha motif (SAM_ domain	Get druggable targets OG5_130251	All targets in OG5_130251
Cryptosporidium hominis	protein kinase	Get druggable targets OG5_130251	All targets in OG5_130251
Toxoplasma gondii	Tyrosine kinase-like (TKL) protein	Get druggable targets OG5_130251	All targets in OG5_130251
Echinococcus multilocularis	TGF beta receptor type 1	Get druggable targets OG5_129709	All targets in OG5_129709
Schistosoma mansoni	protein kinase	Get druggable targets OG5_129709	All targets in OG5_129709
Echinococcus granulosus	TGF-beta receptor type-1	Get druggable targets OG5_129709	All targets in OG5_129709
Echinococcus granulosus	TGF beta receptor type 1	Get druggable targets OG5_129709	All targets in OG5_129709
Brugia malayi	bone morphogenetic protein type 1 receptor	Get druggable targets OG5_129709	All targets in OG5_129709
Schistosoma japonicum	ko:K04674 transforming growth factor, beta receptor I, putative	Get druggable targets OG5_129709	All targets in OG5_129709

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
Loa Loa (eye worm)	notch protein	0.0261	0.2708	0.2554
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Onchocerca volvulus	Peroxidasin homolog	0.0809	1	1
Brugia malayi	Delta serrate ligand family protein	0.0261	0.2708	0.2554
Echinococcus multilocularis	slit 2 protein	0.0261	0.2708	0.242
Brugia malayi	notch-like transmembrane receptor	0.0261	0.2708	0.2554
Echinococcus multilocularis	peroxidasin	0.0809	1	1
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Brugia malayi	Animal haem peroxidase family protein	0.0809	1	1
Schistosoma mansoni	cell polarity protein	0.0261	0.2708	0.2387
Loa Loa (eye worm)	Notch2	0.0261	0.2708	0.2554
Echinococcus granulosus	notch	0.0261	0.2708	0.2384
Schistosoma mansoni	peroxidasin	0.0809	1	1
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Brugia malayi	EGF-like domain containing protein	0.0261	0.2708	0.2554
Schistosoma mansoni	protein kinase	0.0191	0.1779	0.1417
Echinococcus granulosus	protein jagged 2	0.0261	0.2708	0.2384
Echinococcus granulosus	neurogenic locus notch protein	0.0261	0.2708	0.2384
Brugia malayi	Animal haem peroxidase family protein	0.0809	1	1
Echinococcus granulosus	slit 2 protein	0.0261	0.2708	0.2384
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Echinococcus granulosus	neurogenic locus protein delta	0.0261	0.2708	0.2384
Loa Loa (eye worm)	hypothetical protein	0.0809	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0809	1	1
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Brugia malayi	Muscle positioning protein 4	0.0261	0.2708	0.2554
Onchocerca volvulus	Peroxidase homolog	0.0809	1	1
Echinococcus granulosus	protein jagged 1	0.0261	0.2708	0.2384
Schistosoma mansoni	laminin gamma-3 chain	0.0261	0.2708	0.2387
Toxoplasma gondii	EGF family domain-containing protein	0.0261	0.2708	1
Schistosoma mansoni	notch	0.0261	0.2708	0.2387
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Brugia malayi	EGF-like domain containing protein	0.0261	0.2708	0.2554
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Brugia malayi	bone morphogenetic protein type 1 receptor	0.0195	0.182	0.1647
Schistosoma mansoni	hypothetical protein	0.0261	0.2708	0.2387
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Echinococcus multilocularis	neural cadherin	0.0261	0.2708	0.242
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0261	0.2708	0.242
Echinococcus multilocularis	neurogenic locus notch protein	0.0261	0.2708	0.242
Loa Loa (eye worm)	animal heme peroxidase	0.0809	1	1
Loa Loa (eye worm)	hypothetical protein	0.0809	1	1
Loa Loa (eye worm)	hypothetical protein	0.0809	1	1
Echinococcus multilocularis	TGF beta receptor type 1	0.0191	0.1779	0.1454
Onchocerca volvulus	Chorion peroxidase homolog	0.0809	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0809	1	1
Echinococcus granulosus	neurogenic locus notch protein	0.0261	0.2708	0.2384
Giardia lamblia	High cysteine protein	0.0261	0.2708	0.5
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Onchocerca volvulus		0.0809	1	1
Brugia malayi	Cadherin domain containing protein	0.0261	0.2708	0.2554
Schistosoma mansoni	hypothetical protein	0.0261	0.2708	0.2387
Loa Loa (eye worm)	animal heme peroxidase	0.0809	1	1
Onchocerca volvulus	Peroxidasin homolog	0.0809	1	1
Brugia malayi	EGF-like domain containing protein	0.0261	0.2708	0.2554
Onchocerca volvulus	Peroxidase homolog	0.0809	1	1
Brugia malayi	Peroxidasin	0.0809	1	1
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0261	0.2708	0.2387
Schistosoma mansoni	hypothetical protein	0.0261	0.2708	0.2387
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0261	0.2708	0.242
Echinococcus multilocularis	activin receptor type	0.009	0.0425	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Echinococcus multilocularis	neurogenic locus protein delta	0.0261	0.2708	0.242
Schistosoma mansoni	hypothetical protein	0.0261	0.2708	0.2387
Echinococcus multilocularis	protein jagged 1	0.0261	0.2708	0.242
Echinococcus granulosus	neurogenic locus notch protein 4	0.0261	0.2708	0.2384
Loa Loa (eye worm)	hypothetical protein	0.0809	1	1
Loa Loa (eye worm)	hypothetical protein	0.0809	1	1
Brugia malayi	Blistered cuticle protein 3	0.0809	1	1
Brugia malayi	EGF-like domain containing protein	0.0261	0.2708	0.2554
Schistosoma mansoni	slit	0.0261	0.2708	0.2387
Schistosoma mansoni	hypothetical protein	0.0261	0.2708	0.2387
Brugia malayi	Animal haem peroxidase family protein	0.0809	1	1
Echinococcus multilocularis	neurogenic locus notch protein	0.0261	0.2708	0.242
Echinococcus granulosus	protein jagged 1	0.0261	0.2708	0.2384
Plasmodium falciparum	tyrosine kinase-like protein, putative	0.0058	0	0.5
Schistosoma mansoni	notch	0.0261	0.2708	0.2387
Echinococcus multilocularis	fibropellin Ia	0.0261	0.2708	0.242
Loa Loa (eye worm)	hypothetical protein	0.0809	1	1
Loa Loa (eye worm)	hypothetical protein	0.0809	1	1
Schistosoma mansoni	notch	0.0261	0.2708	0.2387
Loa Loa (eye worm)	hypothetical protein	0.0809	1	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0809	1	1
Loa Loa (eye worm)	hypothetical protein	0.0809	1	1
Onchocerca volvulus		0.0809	1	1
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Loa Loa (eye worm)	hypothetical protein	0.0809	1	1
Schistosoma mansoni	notch	0.0261	0.2708	0.2387
Brugia malayi	Calcium binding EGF domain containing protein	0.0261	0.2708	0.2554
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Loa Loa (eye worm)	TKL/STKR/TYPE1 protein kinase	0.0074	0.0211	0.0004
Brugia malayi	Calcium binding EGF domain containing protein	0.0261	0.2708	0.2554
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Echinococcus multilocularis	neurogenic locus protein delta	0.0261	0.2708	0.242
Echinococcus multilocularis	protein jagged 2	0.0261	0.2708	0.242
Echinococcus granulosus	neural cadherin	0.0261	0.2708	0.2384
Loa Loa (eye worm)	hypothetical protein	0.0809	1	1
Schistosoma mansoni	hypothetical protein	0.0261	0.2708	0.2387
Brugia malayi	Protein kinase domain containing protein	0.0074	0.0211	0.0004
Echinococcus granulosus	fibropellin Ia	0.0261	0.2708	0.2384
Brugia malayi	EGF-like domain containing protein	0.0261	0.2708	0.2554
Schistosoma mansoni	hypothetical protein	0.0261	0.2708	0.2387
Loa Loa (eye worm)	TKL/STKR/TYPE2 protein kinase	0.0074	0.0211	0.0004
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0261	0.2708	0.2554
Onchocerca volvulus	Dual oxidase homolog	0.0809	1	1
Brugia malayi	EGF-like domain containing protein	0.0261	0.2708	0.2554
Plasmodium vivax	tyrosine kinase-like protein, putative	0.0058	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Schistosoma mansoni	septate junction protein	0.0261	0.2708	0.2387
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Echinococcus granulosus	peroxidasin	0.0809	1	1
Loa Loa (eye worm)	hypothetical protein	0.0809	1	1
Echinococcus multilocularis	protein jagged 1	0.0261	0.2708	0.242
Echinococcus granulosus	TGF-beta receptor type-1	0.0191	0.1779	0.1414
Echinococcus granulosus	delta-like protein 1	0.0261	0.2708	0.2384
Schistosoma mansoni	notch	0.0261	0.2708	0.2387
Loa Loa (eye worm)	animal heme peroxidase	0.0809	1	1
Loa Loa (eye worm)	hypothetical protein	0.0809	1	1
Brugia malayi	Cadherin domain containing protein	0.0261	0.2708	0.2554
Loa Loa (eye worm)	animal heme peroxidase	0.0809	1	1
Brugia malayi	GCC2 and GCC3 family protein	0.0261	0.2708	0.2554
Onchocerca volvulus		0.0809	1	1
Echinococcus granulosus	TGF beta receptor type 1	0.0191	0.1779	0.1414
Brugia malayi	Calcium binding EGF domain containing protein	0.0261	0.2708	0.2554
Echinococcus multilocularis	notch	0.0261	0.2708	0.242
Loa Loa (eye worm)	hypothetical protein	0.0809	1	1
Brugia malayi	EGF-like domain containing protein	0.0261	0.2708	0.2554
Schistosoma mansoni	notch	0.0261	0.2708	0.2387
Echinococcus granulosus	protein jagged 2	0.0261	0.2708	0.2384
Loa Loa (eye worm)	TKL/STKR/TYPE1 protein kinase	0.0195	0.182	0.1647
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2708	0.2554
Schistosoma mansoni	peroxidasin	0.0809	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 246 nM	Inhibition of TGFR1	ChEMBL.	19640613
IC50 (functional)	= 0.226 uM	Inhibition of TGFbeta R1 induced transcriptional activation of p3TP-Lux in mink Mv1Lu lung cells	ChEMBL.	16539403
IC50 (functional)	= 0.226 uM	Inhibition of TGFbeta R1 induced transcriptional activation of p3TP-Lux in mink Mv1Lu lung cells	ChEMBL.	16539403
IC50 (binding)	= 0.246 uM	Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells	ChEMBL.	16539403
IC50 (binding)	= 0.246 uM	Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells	ChEMBL.	16539403
IC50 (functional)	= 0.854 uM	Inhibitory activity against TGFbeta-stimulated proliferation in NIH3T3 cells	ChEMBL.	16539403
IC50 (binding)	= 4.88 uM	Inhibition of MLK7	ChEMBL.	16539403
IC50 (binding)	= 4.88 uM	Inhibition of MLK7	ChEMBL.	16539403
IC50 (binding)	= 10.84 uM	Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells	ChEMBL.	16539403
IC50 (binding)	= 10.84 uM	Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells	ChEMBL.	16539403

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: CHEMBL378167

Bibliographic References

2 literature references were 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 354740