TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 473.57 | Formula: C26H31N7O2
H donors: 0 H acceptors: 5 LogP: 2.26 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC(N1Cc2c(C1=O)nc(nc2N(Cc1ncc2c(c1)cccc2)C)N1CCN(CC1)C(=O)C)C
InChi: 1S/C26H31N7O2/c1-17(2)33-16-22-23(25(33)35)28-26(32-11-9-31(10-12-32)18(3)34)29-24(22)30(4)15-21-13-19-7-5-6-8-20(19)14-27-21/h5-8,13-14,17H,9-12,15-16H2,1-4H3
InChiKey: NUCDMFSRNOBIBN-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	cytochrome P450, family 2, subfamily C, polypeptide 9	Starlite/ChEMBL	References
Homo sapiens	purinergic receptor P2X, ligand-gated ion channel, 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	cytochrome P450, family 2, subfamily C, polypeptide 9	490 aa	441 aa	21.8 %
Echinococcus granulosus	p2X purinoceptor 4	purinergic receptor P2X, ligand-gated ion channel, 3	397 aa	383 aa	37.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0762	0.8933	0.8933
Echinococcus multilocularis	signal transduction protein lnk realted	0.0167	0.1114	0.1114
Echinococcus granulosus	growth factor receptor bound protein 2	0.0228	0.1916	0.2144
Echinococcus multilocularis	suppressor of cytokine signaling 7	0.0167	0.1114	0.1114
Schistosoma mansoni	tyrosine-protein kinase zap-70	0.0167	0.1114	0.1247
Echinococcus multilocularis	tensin	0.0167	0.1114	0.1114
Schistosoma mansoni	tyrosine kinase	0.0216	0.1761	0.1971
Echinococcus granulosus	tyrosine protein kinase Blk	0.0701	0.8131	0.9102
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1114	0.0159
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0167	0.1114	0.1247
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0228	0.1916	0.1169
Brugia malayi	Protein kinase domain containing protein	0.0216	0.1761	0.0973
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0228	0.1916	0.1916
Brugia malayi	Tyrosine-protein kinase abl-1	0.0277	0.2563	0.1983
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0277	0.2563	0.2868
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0216	0.1761	0.134
Brugia malayi	STAT protein, DNA binding domain containing protein	0.0167	0.1114	0.0159
Brugia malayi	Tensin	0.0167	0.1114	0.0159
Loa Loa (eye worm)	TK/FER protein kinase	0.0216	0.1761	0.0973
Brugia malayi	Variant SH3 domain containing protein	0.0167	0.1114	0.0159
Schistosoma mansoni	hypothetical protein	0.0176	0.1238	0.1385
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0701	0.8131	0.9102
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0216	0.1761	0.1971
Echinococcus granulosus	SH2 motif	0.0167	0.1114	0.1247
Loa Loa (eye worm)	TK/FER protein kinase	0.0216	0.1761	0.0973
Schistosoma mansoni	tyrosine kinase	0.0277	0.2563	0.2868
Loa Loa (eye worm)	SH2 domain-containing protein	0.0167	0.1114	0.0159
Echinococcus multilocularis	tyrosine protein kinase shark	0.0216	0.1761	0.1761
Loa Loa (eye worm)	cytokine inducible SH2-containing protein 5	0.0167	0.1114	0.0159
Echinococcus granulosus	c src tyrosine kinase	0.0277	0.2563	0.2868
Schistosoma mansoni	tyrosine kinase	0.0216	0.1761	0.1971
Onchocerca volvulus		0.0167	0.1114	0.1638
Echinococcus granulosus	suppressor of cytokine signaling 7	0.0167	0.1114	0.1247
Loa Loa (eye worm)	hypothetical protein	0.0469	0.5082	0.5153
Brugia malayi	tRNA modification GTPase TrmE family protein	0.0167	0.1114	0.0159
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0762	0.8933	1
Schistosoma mansoni	tensin-related	0.0167	0.1114	0.1247
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0167	0.1114	0.0159
Brugia malayi	Variant SH3 domain containing protein	0.0228	0.1916	0.1169
Loa Loa (eye worm)	TK/FER protein kinase	0.0216	0.1761	0.0973
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0458	0.4935	0.4935
Loa Loa (eye worm)	hypothetical protein	0.0216	0.1761	0.0973
Schistosoma mansoni	tensin	0.0167	0.1114	0.1247
Onchocerca volvulus		0.0216	0.1761	1
Echinococcus granulosus	N chimaerin	0.0167	0.1114	0.1247
Loa Loa (eye worm)	TK protein kinase	0.0534	0.5941	0.6234
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0701	0.8131	0.8131
Echinococcus multilocularis	SH2 domain containing protein 7	0.0167	0.1114	0.1114
Brugia malayi	SRC-1	0.0762	0.8933	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0216	0.1761	0.0973
Onchocerca volvulus		0.0216	0.1761	1
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1114	0.0159
Loa Loa (eye worm)	SH2 domain-containing protein	0.0167	0.1114	0.0159
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0762	0.8933	0.8933
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1114	0.0159
Echinococcus granulosus	tensin	0.0167	0.1114	0.1247
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0167	0.1114	0.0159
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0167	0.1114	0.0159
Echinococcus granulosus	tyrosine kinase	0.0701	0.8131	0.9102
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0228	0.1916	0.1169
Echinococcus granulosus	geminin	0.0176	0.1238	0.1385
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0652	0.7485	0.8378
Onchocerca volvulus		0.0216	0.1761	1
Echinococcus granulosus	signal transduction protein lnk realted	0.0167	0.1114	0.1247
Schistosoma mansoni	SH2A	0.0167	0.1114	0.1247
Loa Loa (eye worm)	TK protein kinase	0.0701	0.8131	0.8991
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0228	0.1916	0.2144
Loa Loa (eye worm)	TK/FER protein kinase	0.0216	0.1761	0.0973
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.03	0.2863	0.3205
Onchocerca volvulus		0.0167	0.1114	0.1638
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0762	0.8933	0.8933
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1114	0.0159
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0167	0.1114	0.1114
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0762	0.8933	0.8933
Echinococcus granulosus	expressed conserved protein	0.0167	0.1114	0.1247
Echinococcus granulosus	tyrosine protein kinase HCK	0.0534	0.5941	0.665
Echinococcus multilocularis		0.0167	0.1114	0.1114
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0762	0.8933	1
Brugia malayi	SH2 domain containing protein	0.0216	0.1761	0.0973
Echinococcus granulosus	tensin C1 domain containing phosphatase	0.0167	0.1114	0.1247
Brugia malayi	SH2 domain containing protein	0.0167	0.1114	0.0159
Loa Loa (eye worm)	TK/ABL protein kinase	0.0216	0.1761	0.0973
Echinococcus granulosus	SH2 domain containing protein 7	0.0167	0.1114	0.1247
Echinococcus granulosus	NCK adaptor protein	0.0228	0.1916	0.2144
Loa Loa (eye worm)	TK/FER protein kinase	0.0216	0.1761	0.0973
Schistosoma mansoni	tensin	0.0167	0.1114	0.1247
Echinococcus multilocularis	SH2 domain containing adapter protein F	0.0167	0.1114	0.1114
Echinococcus multilocularis	SH2 motif	0.0167	0.1114	0.1114
Loa Loa (eye worm)	hypothetical protein	0.0311	0.3009	0.2545
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0277	0.2563	0.2868
Schistosoma mansoni	serine/threonine protein kinase	0.011	0.0372	0.0416
Brugia malayi	Protein kinase domain containing protein	0.0216	0.1761	0.0973
Brugia malayi	SH2 domain containing protein	0.0167	0.1114	0.0159
Brugia malayi	SH2 domain containing protein	0.0216	0.1761	0.0973
Echinococcus multilocularis	suppressor of cytokine signaling 6	0.0167	0.1114	0.1114
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0277	0.2563	0.2563
Brugia malayi	RhoGAP domain containing protein	0.0167	0.1114	0.0159
Echinococcus multilocularis	suppressor of cytokine signaling 7	0.0167	0.1114	0.1114
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1114	0.0159
Loa Loa (eye worm)	TK/FER protein kinase	0.0216	0.1761	0.0973
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0762	0.8933	1
Brugia malayi	hypothetical protein	0.0167	0.1114	0.0159
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0167	0.1114	0.0159
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0652	0.7485	0.7485
Echinococcus granulosus	tyrosine protein kinase shark	0.0216	0.1761	0.1971
Schistosoma mansoni	GTPase activating protein	0.0167	0.1114	0.1247
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0167	0.1114	0.1247
Echinococcus granulosus	SHC transforming protein 3	0.0167	0.1114	0.1247
Schistosoma mansoni	hypothetical protein	0.0167	0.1114	0.1247
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0534	0.5941	0.5941
Loa Loa (eye worm)	hypothetical protein	0.0228	0.1916	0.1169
Onchocerca volvulus	Suppressor of cytokine signaling 7 homolog	0.0167	0.1114	0.1638
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0216	0.1761	0.1761
Echinococcus granulosus	hypothetical protein	0.0167	0.1114	0.1247
Schistosoma mansoni	tyrosine kinase	0.0762	0.8933	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0216	0.1761	0.0973
Schistosoma mansoni	adapter molecule crk	0.0228	0.1916	0.2144
Echinococcus multilocularis	c src tyrosine kinase	0.0277	0.2563	0.2563
Echinococcus multilocularis	SH2 motif	0.0167	0.1114	0.1114
Schistosoma mansoni	suppressor of cytokine signaling	0.0167	0.1114	0.1247
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0762	0.8933	0.8933
Echinococcus granulosus	SH2 motif	0.0167	0.1114	0.1247
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0167	0.1114	0.1247
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0167	0.1114	0.1247
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0167	0.1114	0.1247
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0762	0.8933	0.8933
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1114	0.0159
Onchocerca volvulus		0.0216	0.1761	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0762	0.8933	1
Entamoeba histolytica	protein kinase, putative	0.0534	0.5941	1
Brugia malayi	Protein kinase domain containing protein	0.0216	0.1761	0.0973
Brugia malayi	Variant SH3 domain containing protein	0.0167	0.1114	0.0159
Onchocerca volvulus		0.0216	0.1761	1
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0216	0.1761	0.1761
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0277	0.2563	0.2563
Brugia malayi	SH2 domain containing protein	0.0167	0.1114	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1114	0.0159
Loa Loa (eye worm)	STAT protein	0.0167	0.1114	0.0159
Echinococcus granulosus	tyrosine kinase	0.0216	0.1761	0.1971
Brugia malayi	cytokine inducible SH2-containing protein 5	0.0167	0.1114	0.0159
Loa Loa (eye worm)	TK/FER protein kinase	0.0216	0.1761	0.0973
Schistosoma mansoni	tensin	0.0167	0.1114	0.1247
Onchocerca volvulus		0.0216	0.1761	1
Schistosoma mansoni	growth factor receptor-bound protein	0.0228	0.1916	0.2144
Schistosoma mansoni	tensin-related	0.0167	0.1114	0.1247
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0762	0.8933	0.8933
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1114	0.0159
Echinococcus multilocularis	SH2 motif	0.0167	0.1114	0.1114
Brugia malayi	SH2 domain containing protein	0.0167	0.1114	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1114	0.0159
Echinococcus multilocularis	geminin	0.0176	0.1238	0.1238
Brugia malayi	SH2 domain containing protein	0.0167	0.1114	0.0159
Onchocerca volvulus		0.0167	0.1114	0.1638
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0762	0.8933	1
Schistosoma mansoni	shc transforming protein	0.0167	0.1114	0.1247
Brugia malayi	Protein kinase domain containing protein	0.0216	0.1761	0.0973
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1114	0.0159
Brugia malayi	Sex muscle abnormal protein 5	0.0228	0.1916	0.1169
Schistosoma mansoni	tyrosine kinase	0.0762	0.8933	1
Schistosoma mansoni	hypothetical protein	0.0176	0.1238	0.1385
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1114	0.0159
Brugia malayi	hypothetical protein	0.0216	0.1761	0.0973
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0701	0.8131	0.8131
Echinococcus granulosus	suppressor of cytokine signaling 6	0.0167	0.1114	0.1247
Loa Loa (eye worm)	TK/FER protein kinase	0.0216	0.1761	0.0973
Echinococcus multilocularis	tensin	0.0167	0.1114	0.1114
Schistosoma mansoni	vav2	0.0167	0.1114	0.1247
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1114	0.0159
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0167	0.1114	0.1114
Loa Loa (eye worm)	SRC-1	0.0762	0.8933	1
Schistosoma mansoni	tyrosine kinase	0.0277	0.2563	0.2868
Onchocerca volvulus		0.0167	0.1114	0.1638
Loa Loa (eye worm)	SH2 domain-containing protein	0.0167	0.1114	0.0159
Brugia malayi	protein-tyrosine kinase	0.0701	0.8131	0.8991
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0701	0.8131	0.8131
Brugia malayi	Variant SH3 domain containing protein	0.0228	0.1916	0.1169
Echinococcus granulosus	SH2 domain containing adapter protein F	0.0167	0.1114	0.1247
Brugia malayi	SH2 domain containing protein	0.0167	0.1114	0.0159
Schistosoma mansoni	hypothetical protein	0.0167	0.1114	0.1247
Echinococcus multilocularis	NCK adaptor protein	0.0228	0.1916	0.1916
Brugia malayi	SH2 domain containing protein	0.0167	0.1114	0.0159
Onchocerca volvulus		0.0167	0.1114	0.1638
Schistosoma mansoni	signal transduction protein lnk-related	0.0167	0.1114	0.1247
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1114	0.0159
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0762	0.8933	1
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0167	0.1114	0.1114
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0762	0.8933	0.8933
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0762	0.8933	1
Echinococcus multilocularis	tyrosine kinase	0.0216	0.1761	0.1761
Loa Loa (eye worm)	hypothetical protein	0.0427	0.4535	0.4464
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1114	0.0159
Schistosoma mansoni	nck2/grb4	0.0228	0.1916	0.2144
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0216	0.1761	0.1971
Onchocerca volvulus		0.0167	0.1114	0.1638
Schistosoma mansoni	suppressor of cytokine signaling	0.0167	0.1114	0.1247
Echinococcus multilocularis	N chimaerin	0.0167	0.1114	0.1114
Onchocerca volvulus	Suppressor of cytokine signaling at 36E homolog	0.0167	0.1114	0.1638
Echinococcus granulosus	tyrosine protein kinase Srms	0.0216	0.1761	0.1971
Echinococcus granulosus	phosphatidylinositol 3 kinase regulatory subunit	0.0167	0.1114	0.1247
Echinococcus multilocularis	SHC transforming protein 3	0.0167	0.1114	0.1114
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0762	0.8933	1
Schistosoma mansoni	growth factor receptor-bound protein	0.0228	0.1916	0.2144
Echinococcus multilocularis	phosphatidylinositol 3 kinase regulatory subunit	0.0167	0.1114	0.1114
Brugia malayi	Protein kinase domain containing protein	0.0216	0.1761	0.0973
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0167	0.1114	0.1247
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0762	0.8933	0.8933

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 22 nM	Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay	ChEMBL.	22370269
IC50 (ADMET)	= 7 uM	Inhibition of recombinant CYP2C9	ChEMBL.	22370269
Papp (ADMET)	= 2.9 ucm/s	Apparent permeability from apical to basal side of human Caco2 cells at 10 uM	ChEMBL.	22370269

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: CHEMBL2011127

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 1640754