TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 558.678 | Formula: C29H38N10O2
H donors: 2 H acceptors: 6 LogP: 3.46 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COCCN1CCN(CC1)c1ncc2c(n1)c(ncn2)Nc1cc(ccc1C)C(=O)Nc1cc(nn1C)C(C)(C)C
InChi: 1S/C29H38N10O2/c1-19-7-8-20(27(40)34-24-16-23(29(2,3)4)36-37(24)5)15-21(19)33-26-25-22(31-18-32-26)17-30-28(35-25)39-11-9-38(10-12-39)13-14-41-6/h7-8,15-18H,9-14H2,1-6H3,(H,34,40)(H,31,32,33)
InChiKey: VLYOADCUWNPWBM-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	B-Raf 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
Brugia malayi	Raf kinase	Get druggable targets OG5_130459	All targets in OG5_130459
Echinococcus multilocularis	raf serine:threonine protein kinase	Get druggable targets OG5_130459	All targets in OG5_130459
Echinococcus granulosus	raf serine:threonine protein kinase	Get druggable targets OG5_130459	All targets in OG5_130459
Schistosoma japonicum	ko:K04365 B-Raf proto-oncogene serine/threonine-protein kinase, putative	Get druggable targets OG5_130459	All targets in OG5_130459
Loa Loa (eye worm)	raf kinase	Get druggable targets OG5_130459	All targets in OG5_130459
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	Get druggable targets OG5_130459	All targets in OG5_130459
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_130459	All targets in OG5_130459

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
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0026	0.0069	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0322	0.045
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0036	0.0177	0.0177
Loa Loa (eye worm)	raf kinase	0.026	0.2627	0.3667
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0036	0.0177	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0041	0.0238	0.0238
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0036	0.0177	1
Brugia malayi	Peptidase family M1 containing protein	0.0036	0.0177	0.0254
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.0361	0.0505
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0413	0.1021
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0036	0.0177	1
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0036	0.0177	1
Echinococcus multilocularis	chromobox protein 1	0.008	0.0663	0.0663
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0214	0.0299
Brugia malayi	Bromodomain containing protein	0.0044	0.0268	0.0548
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0036	0.0177	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0036	0.0177	0.0247
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0036	0.0177	0.0177
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0036	0.0177	1
Loa Loa (eye worm)	hypothetical protein	0.0174	0.1684	0.2351
Echinococcus multilocularis	aminopeptidase N	0.0036	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0269	0.0375
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0036	0.0177	1
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0036	0.0177	0.0177
Trypanosoma brucei	Aminopeptidase M1, putative	0.0036	0.0177	1
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0036	0.0177	0.0247
Loa Loa (eye worm)	PHD-finger family protein	0.0024	0.0045	0.0063
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0036	0.0177	0.0177
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0036	0.0177	0.0247
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0361	0.0505
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0026	0.0069	0.0097
Echinococcus multilocularis	zinc finger protein	0.0023	0.0032	0.0032
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0361	0.0361
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0036	0.0177	0.0247
Schistosoma mansoni	bromodomain containing protein	0.0073	0.0582	0.0813
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0413	0.0577
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0036	0.0177	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0036	0.0177	0.0247
Brugia malayi	Peptidase family M1 containing protein	0.0036	0.0177	0.0254
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0036	0.0177	0.0247
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0036	0.0177	0.0247
Brugia malayi	TATA binding protein associated factor	0.0036	0.0177	0.0254
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0361	0.0505
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0676	0.7163	1
Onchocerca volvulus	Phospholipase A2 homolog	0.0174	0.1684	1
Loa Loa (eye worm)	aminopeptidase N	0.0036	0.0177	0.0247
Trichomonas vaginalis	chromobox protein, putative	0.008	0.0663	1
Toxoplasma gondii	aminopeptidase N, putative	0.0036	0.0177	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0036	0.0177	0.0247
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0048	0.0315	0.0949
Brugia malayi	hypothetical protein	0.0029	0.0103	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0171	0.0239
Brugia malayi	Peptidase family M1 containing protein	0.0036	0.0177	0.0254
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0069	0.0537	0.075
Loa Loa (eye worm)	TATA binding protein associated factor	0.0036	0.0177	0.0247
Schistosoma mansoni	chromobox protein	0.008	0.0663	0.0925
Schistosoma mansoni	serine/threonine protein kinase	0.0262	0.2641	0.3687
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0036	0.0177	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0177	0.0247
Echinococcus granulosus	aminopeptidase N	0.0036	0.0177	0.0247
Entamoeba histolytica	aminopeptidase, putative	0.0036	0.0177	0.5
Trypanosoma brucei	Aminopeptidase M1, putative	0.0036	0.0177	1
Trichomonas vaginalis	conserved hypothetical protein	0.0045	0.0277	0.2714
Brugia malayi	hypothetical protein	0.0036	0.0177	0.0254
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0361	0.0505
Trichomonas vaginalis	chromobox protein, putative	0.0048	0.0315	0.3419
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.0148	0.1404	0.196
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0103	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0298	0.0416
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0036	0.0177	0.0177
Echinococcus granulosus	fetal alzheimer antigen falz	0.0026	0.0069	0.0097
Brugia malayi	Phospholipase A2 family protein	0.0174	0.1684	0.515
Echinococcus granulosus	chromobox protein 1	0.008	0.0663	0.0925
Toxoplasma gondii	aminopeptidase n, putative	0.0036	0.0177	1
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0676	0.7163	1
Trichomonas vaginalis	chromobox protein, putative	0.008	0.0663	1
Echinococcus multilocularis	chromobox protein 1	0.008	0.0663	0.0663
Onchocerca volvulus	Phospholipase A2 homolog	0.0174	0.1684	1
Onchocerca volvulus		0.0036	0.0177	0.0042
Echinococcus granulosus	raf serine:threonine protein kinase	0.0262	0.2641	0.3687
Mycobacterium ulcerans	aminopeptidase N PepN	0.0036	0.0177	0.5
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0036	0.0177	1
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0036	0.0177	0.0825
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0177	0.0247
Echinococcus granulosus	zinc finger protein	0.0023	0.0032	0.0044
Loa Loa (eye worm)	heterochromatin protein 1	0.008	0.0663	0.0925
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0036	0.0177	1
Schistosoma mansoni	chromobox protein	0.008	0.0663	0.0925
Toxoplasma gondii	aminopeptidase N protein	0.0036	0.0177	1
Onchocerca volvulus		0.0036	0.0177	0.0042
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0036	0.0177	0.0825
Schistosoma mansoni	zinc finger protein	0.0023	0.0032	0.0044
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0045	0.0277	0.0702
Echinococcus granulosus	chromobox protein 1	0.008	0.0663	0.0925
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0361	0.0361
Trypanosoma brucei	aminopeptidase, putative	0.0036	0.0177	1
Brugia malayi	chromobox protein homolog 3	0.0045	0.0277	0.0579
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0262	0.2641	0.2641
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0036	0.0177	0.0247
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0676	0.7163	0.7163
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0413	0.1021
Trichomonas vaginalis	conserved hypothetical protein	0.0045	0.0277	0.2714
Loa Loa (eye worm)	bromodomain containing protein	0.002	0.0008	0.0011
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0036	0.0177	1
Onchocerca volvulus		0.0036	0.0177	0.0042
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0036	0.0177	0.0247
Loa Loa (eye worm)	hypothetical protein	0.0174	0.1684	0.2351
Schistosoma mansoni	hypothetical protein	0.0024	0.0045	0.0063
Trichomonas vaginalis	chromobox protein, putative	0.0048	0.0315	0.3419
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0036	0.0177	0.0247
Brugia malayi	hypothetical protein	0.0036	0.0177	0.0254
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0413	0.0577
Brugia malayi	hypothetical protein	0.0311	0.3177	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.0214	0.0375
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0361	0.0505
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0676	0.7163	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0036	0.0177	0.0177
Brugia malayi	Heterochromatin protein 1	0.008	0.0663	0.1832
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0036	0.0177	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0277	0.0387
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0361	0.0505
Brugia malayi	Bromodomain containing protein	0.0087	0.073	0.205
Brugia malayi	Raf kinase	0.0253	0.2541	0.7934
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0041	0.0238	0.0332
Trypanosoma cruzi	aminopeptidase, putative	0.0036	0.0177	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0676	0.0944
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0036	0.0177	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0069	0.0537	0.0537
Trypanosoma cruzi	aminopeptidase, putative	0.0036	0.0177	1
Mycobacterium ulcerans	aminopeptidase N PepN	0.0036	0.0177	0.5
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0036	0.0177	0.0825
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0177	0.0247
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0036	0.0177	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.0361	0.0852
Schistosoma mansoni	hypothetical protein	0.0039	0.0214	0.0299

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 12 nM	BindingDB_Patents: kinase Assay. The final concentration of DMSO is 5%. 10 µL of the B-Raf (V600E)-kinase solution are pipetted in (containing 0.5 ng B-Raf (V600E)-kinase in 20 mM Tris-HCl pH 7.5, 0.1 mM EDTA, 0.1 mM EGTA, 0.286 mM sodium orthovanadate, 10% glycerol, 1 mg/mL bovine serum albumin, 1 mM dithiothreitol) and the mixture is incubated for 24 h at RT under with shaking. The kinase reaction is started by the addition of 20 µL ATP solution [final concentration: 250 µM ATP, 30 mM Tris-HCl pH 7.5, 0.02% Brij, 0.2 mM sodium orthovanadate, 10 mM magnesium acetate, 0.1 mM EGTA, phosphatase cocktail (Sigma, # P2850, dilution recommended by the manufacturer), 0.1 mM EGTA] and 10 µL MEK1 solution [containing 50 ng biotinylated MEK1 (prepared from purified MEK1 according to standard procedure, e.g. with EZ-Link Sulpho-NHS-LC-Biotin reagent, Pierce, #21335) and carried out for 60 min at RT with constant shaking.	ChEMBL.	No reference
IC50 (binding)	= 12 nM	kinase Assay	BINDINGDB.	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: CHEMBL3641048

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 1982454