TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 443.498 | Formula: C25H25N5O3
H donors: 1 H acceptors: 4 LogP: 2.14 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)N1CCC(CC1)n1ncc(c1)c1cnc(c2c1cc(o2)c1cccc(c1)C(=O)C)N
InChi: 1S/C25H25N5O3/c1-15(31)17-4-3-5-18(10-17)23-11-21-22(13-27-25(26)24(21)33-23)19-12-28-30(14-19)20-6-8-29(9-7-20)16(2)32/h3-5,10-14,20H,6-9H2,1-2H3,(H2,26,27)
InChiKey: YFLVYRZPBYQPON-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	TGF-beta activated kinase 1/MAP3K7 binding protein 1	Starlite/ChEMBL	References
Homo sapiens	mitogen-activated protein kinase kinase kinase 7	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	5'partial\|3'partial\|mitogen activated protein kinase kinase kinase	Get druggable targets OG5_132679	All targets in OG5_132679
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	Get druggable targets OG5_132679	All targets in OG5_132679
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	Get druggable targets OG5_132679	All targets in OG5_132679
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase 7	Get druggable targets OG5_132679	All targets in OG5_132679
Echinococcus multilocularis	kinase protein	Get druggable targets OG5_132679	All targets in OG5_132679
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	Get druggable targets OG5_132679	All targets in OG5_132679
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	Get druggable targets OG5_132679	All targets in OG5_132679
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_132679	All targets in OG5_132679
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	Get druggable targets OG5_132679	All targets in OG5_132679
Loa Loa (eye worm)	TKL/MLK/TAK1 protein kinase	Get druggable targets OG5_132679	All targets in OG5_132679
Echinococcus multilocularis	kinase protein	Get druggable targets OG5_132679	All targets in OG5_132679
Echinococcus granulosus	3'partial\|mitogen activated protein kinase kinase kinase	Get druggable targets OG5_132679	All targets in OG5_132679

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	CMGC family protein kinase	0.0772	0.4571	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0077	0.027	0.0258
Echinococcus multilocularis	microtubule associated protein 2	0.0687	0.4045	0.4038
Echinococcus granulosus	voltage gated potassium channel	0.0077	0.027	0.0258
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0097	0.0097
Echinococcus granulosus	microtubule associated protein 2	0.0687	0.4045	0.4038
Entamoeba histolytica	casein kinase, putative	0.0772	0.4571	1
Plasmodium falciparum	casein kinase 2, alpha subunit	0.0772	0.4571	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.0097	0.0097
Echinococcus granulosus	3'partial\|mitogen activated protein kinase kinase kinase	0.0122	0.0543	0.0532
Loa Loa (eye worm)	TKL/MLK/TAK1 protein kinase	0.0109	0.0465	0.0465
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0097	0.0097
Leishmania major	casein kinase II, putative	0.0772	0.4571	0.5
Onchocerca volvulus	Serine\/threonine protein kinase homolog	0.1648	1	1
Trichomonas vaginalis	glutaminase, putative	0.0272	0.1475	0.2803
Loa Loa (eye worm)	hypothetical protein	0.0077	0.027	0.027
Brugia malayi	hypothetical protein	0.0036	0.0012	0.0012
Trichomonas vaginalis	CMGC family protein kinase	0.0772	0.4571	1
Loa Loa (eye worm)	hypothetical protein	0.015	0.0722	0.0722
Trypanosoma brucei	Casein kinase II	0.0772	0.4571	1
Trichomonas vaginalis	CMGC family protein kinase	0.0772	0.4571	1
Schistosoma mansoni	glutaminase	0.0272	0.1475	0.1475
Loa Loa (eye worm)	transcription factor SMAD2	0.0119	0.0526	0.0526
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0077	0.027	0.0258
Schistosoma mansoni	voltage-gated potassium channel	0.0077	0.027	0.027
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0122	0.0543	0.0532
Trichomonas vaginalis	CMGC family protein kinase	0.0772	0.4571	1
Echinococcus granulosus	casein kinase ii subunit alpha	0.0772	0.4571	0.4565
Echinococcus granulosus	single minded 2	0.0077	0.027	0.0258
Trichomonas vaginalis	CMGC family protein kinase	0.0772	0.4571	1
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0122	0.0543	0.0532
Echinococcus multilocularis	casein kinase ii subunit alpha	0.0772	0.4571	0.4565
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0077	0.027	0.027
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0109	0.0465	0.0454
Brugia malayi	hypothetical protein	0.015	0.0722	0.0722
Schistosoma mansoni	60S ribosomal protein L21	0.0077	0.027	0.027
Schistosoma mansoni	hypothetical protein	0.0077	0.027	0.027
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.1648	1	1
Schistosoma mansoni	microtubule-associated protein tau	0.0687	0.4045	0.4045
Brugia malayi	Protein kinase domain containing protein	0.0109	0.0465	0.0465
Mycobacterium leprae	Possible transporter protein	0.0077	0.027	0.5
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase 7	0.0122	0.0543	0.0532
Toxoplasma gondii	CMGC kinase, CK2 family	0.0772	0.4571	0.5
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.1648	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0772	0.4571	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0119	0.0526	0.0526
Brugia malayi	MH2 domain containing protein	0.0119	0.0526	0.0526
Plasmodium vivax	unspecified product	0.0772	0.4571	0.5
Brugia malayi	Casein kinase II, alpha chain	0.0772	0.4571	0.4571
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0012	0.0012
Trichomonas vaginalis	CMGC family protein kinase	0.0772	0.4571	1
Mycobacterium ulcerans	glutaminase	0.0272	0.1475	0.5
Brugia malayi	aryl hydrocarbon receptor nuclear translocator protein, putative	0.0077	0.027	0.027
Loa Loa (eye worm)	CMGC/CK2 protein kinase	0.0772	0.4571	0.4571
Echinococcus granulosus	5'partial\|3'partial\|mitogen activated protein kinase kinase kinase	0.0122	0.0543	0.0532
Schistosoma mansoni	hypothetical protein	0.0036	0.0012	0.0012
Plasmodium vivax	casein kinase 2, alpha subunit, putative	0.0772	0.4571	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0077	0.027	0.027
Echinococcus multilocularis	voltage gated potassium channel	0.0077	0.027	0.0258
Echinococcus multilocularis	kinase protein	0.0122	0.0543	0.0532
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0097	0.0097
Schistosoma mansoni	serine/threonine protein kinase	0.1648	1	1
Schistosoma mansoni	protein kinase	0.0772	0.4571	0.4571
Brugia malayi	glutaminase DH11.1	0.0272	0.1475	0.1475
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0122	0.0543	0.0532
Echinococcus multilocularis	proto oncogene serine:threonine protein kinase	0.1648	1	1
Loa Loa (eye worm)	glutaminase 2	0.0272	0.1475	0.1475
Schistosoma mansoni	voltage-gated potassium channel	0.0077	0.027	0.027
Loa Loa (eye worm)	glutaminase	0.0272	0.1475	0.1475
Echinococcus multilocularis	kinase protein	0.0122	0.0543	0.0532
Onchocerca volvulus		0.0784	0.4649	0.4233
Entamoeba histolytica	protein kinase domain containing protein	0.0772	0.4571	1
Trypanosoma cruzi	casein kinase II, putative	0.0772	0.4571	0.5
Giardia lamblia	Kinase, CMGC CK2	0.0772	0.4571	0.5
Brugia malayi	Serine/threonine-protein kinase Pim-3	0.1648	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0077	0.027	0.027
Loa Loa (eye worm)	CAMK/CAMKL/PASK protein kinase	0.0784	0.4649	0.4649
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0109	0.0465	0.0454
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	0.1648	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0077	0.027	0.027

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1 uM	Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation	ChEMBL.	23850198
IC50 (binding)	= 2.8 uM	Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP	ChEMBL.	23850198

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: CHEMBL2407769

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 1773624