TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 520.65 | Formula: C26H32N8O2S
H donors: 6 H acceptors: 2 LogP: 4.05 Rotable bonds: 14
Rule of 5 violations (Lipinski): 3
SMILES: NC(=N)NCCCCNc1c2C(=O)c3ccccc3C(=O)c2c(c2c1scc2)NCCCCNC(=N)N
InChi: 1S/C26H32N8O2S/c27-25(28)33-12-5-3-10-31-20-17-9-14-37-24(17)21(32-11-4-6-13-34-26(29)30)19-18(20)22(35)15-7-1-2-8-16(15)23(19)36/h1-2,7-9,14,31-32H,3-6,10-13H2,(H4,27,28,33)(H4,29,30,34)
InChiKey: DANVWTMOQZEGHI-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

No curated genes were found associated with this compound

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
Wolbachia endosymbiont of Brugia malayi	Short-chain alcohol dehydrogenase family enzyme	0.0037	0.0181	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0157	0.1597	0.3633
Trichomonas vaginalis	conserved hypothetical protein	0.0318	0.3497	0.9899
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0129	0.1269	0.2873
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0149	0.1505	0.1367
Brugia malayi	Dihydrofolate reductase	0.039	0.4347	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0181	0.0355
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0037	0.0181	0.0355
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0106	0.0992	0.2231
Entamoeba histolytica	protein kinase, putative	0.0321	0.353	1
Entamoeba histolytica	protein kinase, putative	0.0092	0.0833	0.236
Trichomonas vaginalis	STE family protein kinase	0.0321	0.353	1
Loa Loa (eye worm)	TK protein kinase	0.0092	0.0833	0.1864
Loa Loa (eye worm)	P21-Rho-binding domain-containing protein	0.0133	0.132	0.2991
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.0321	0.353	0.811
Brugia malayi	protein-tyrosine kinase	0.0111	0.1054	0.2375
Entamoeba histolytica	protein kinase, putative	0.0136	0.1354	0.3834
Schistosoma mansoni	tyrosine kinase	0.0042	0.0243	0.0498
Brugia malayi	Sex muscle abnormal protein 5	0.0037	0.0181	0.0355
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0048	0.0315	0.0322
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0037	0.0181	0.0355
Schistosoma mansoni	dihydropteridine reductase	0.0037	0.0181	0.0353
Trichomonas vaginalis	STE family protein kinase	0.0136	0.1354	0.3501
Entamoeba histolytica	p21-activated kinase	0.0321	0.353	1
Brugia malayi	Variant SH3 domain containing protein	0.0037	0.0181	0.0355
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0111	0.1054	0.2375
Mycobacterium tuberculosis	Probable oxidoreductase	0.0048	0.0315	0.0322
Loa Loa (eye worm)	STE/STE20/PAKA protein kinase	0.0187	0.1956	0.4465
Echinococcus multilocularis	dihydrofolate reductase	0.039	0.4347	1
Echinococcus granulosus	dihydrofolate reductase	0.039	0.4347	1
Loa Loa (eye worm)	hypothetical protein	0.0145	0.1452	0.3298
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.039	0.4347	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0042	0.0243	0.0498
Loa Loa (eye worm)	oxidoreductase	0.0037	0.0181	0.0353
Onchocerca volvulus		0.0037	0.0181	0.1142
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0042	0.0243	0.0498
Echinococcus granulosus	PAK box P21 Rho binding	0.0133	0.132	0.2991
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0037	0.0181	0.0355
Trypanosoma brucei	pteridine reductase 1	0.0857	0.9866	1
Schistosoma mansoni	tyrosine kinase	0.0139	0.1382	0.3134
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0026	0.0055	0.0062
Echinococcus multilocularis	NCK adaptor protein	0.0037	0.0181	0.0355
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0129	0.1269	0.2873
Echinococcus granulosus	p21 activated protein kinase 1 Dpak1	0.0321	0.353	0.811
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0106	0.0992	0.2231
Schistosoma mansoni	growth factor receptor-bound protein	0.0037	0.0181	0.0355
Echinococcus granulosus	serine:threonine protein kinase PAK 1	0.0184	0.1922	0.4387
Loa Loa (eye worm)	hypothetical protein	0.015	0.152	0.3455
Schistosoma mansoni	nck2/grb4	0.0037	0.0181	0.0355
Echinococcus granulosus	c src tyrosine kinase	0.0042	0.0243	0.0498
Echinococcus granulosus	3'partial\|serine:threonine protein kinase PAK 2	0.0133	0.132	0.2991
Echinococcus granulosus	N chimaerin	0.0026	0.0055	0.0062
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0129	0.1269	0.2873
Schistosoma mansoni	protein kinase	0.0321	0.353	0.811
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.039	0.4347	1
Brugia malayi	SRC-1	0.0129	0.1269	0.2873
Schistosoma mansoni	protein kinase	0.0136	0.1354	0.3069
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0129	0.1269	0.2873
Brugia malayi	Variant SH3 domain containing protein	0.0037	0.0181	0.0355
Onchocerca volvulus		0.0137	0.1364	1
Schistosoma mansoni	serine/threonine protein kinase	0.0187	0.1956	0.4465
Schistosoma mansoni	growth factor receptor-bound protein	0.0037	0.0181	0.0355
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0149	0.1505	0.1348
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0111	0.1054	0.2375
Brugia malayi	P21-Rho-binding domain containing protein	0.0133	0.132	0.2991
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.0321	0.353	0.811
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0037	0.0181	0.0353
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0037	0.0181	0.0353
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0129	0.1269	0.2873
Echinococcus granulosus	3 oxoacyl acyl carrier protein reductase	0.0037	0.0181	0.0353
Echinococcus multilocularis	PAK box P21 Rho binding	0.0133	0.132	0.2991
Schistosoma mansoni	wiskott-aldrich syndrome protein	0.0133	0.132	0.2991
Echinococcus multilocularis	p21 activated protein kinase 1 Dpak1	0.0321	0.353	0.811
Schistosoma mansoni	3-oxoacyl-[ACP] reductase	0.0037	0.0181	0.0353
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.0321	0.353	0.811
Schistosoma mansoni	hypothetical protein	0.0133	0.132	0.2991
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0149	0.1505	1
Brugia malayi	P21-Rho-binding domain containing protein	0.0133	0.132	0.2991
Brugia malayi	Protein kinase domain	0.0321	0.353	0.811
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0181	0.0353
Mycobacterium ulcerans	3-alpha-hydroxysteroid dehydrogenase	0.0048	0.0315	0.0322
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0129	0.1269	0.2873
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0026	0.0055	0.0062
Echinococcus multilocularis	neural Wiskott Aldrich syndrome protein	0.0133	0.132	0.2991
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0026	0.0055	0.0062
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0024	0.0028	0.008
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0129	0.1269	0.2873
Echinococcus granulosus	tyrosine kinase	0.0111	0.1054	0.2375
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0026	0.0055	0.0062
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0048	0.0315	0.0322
Echinococcus multilocularis	3 oxoacyl acyl carrier protein reductase	0.0037	0.0181	0.0353
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0042	0.0243	0.0498
Echinococcus granulosus	tyrosine protein kinase Blk	0.0111	0.1054	0.2375
Onchocerca volvulus		0.0048	0.0315	0.2146
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0037	0.0181	0.5
Trichomonas vaginalis	STE family protein kinase	0.0321	0.353	1
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0111	0.1054	0.2375
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0149	0.1505	1
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0092	0.0833	0.1864
Giardia lamblia	Kinase, STE STE20	0.0321	0.353	0.5
Loa Loa (eye worm)	retinol dehydrogenase 12	0.0037	0.0181	0.0353
Trypanosoma brucei	oxidoreductase-like protein	0.0048	0.0315	0.0138
Loa Loa (eye worm)	STE/STE20/PAKB protein kinase	0.0136	0.1354	0.3069
Brugia malayi	serine/threonine-protein kinase PAK 7	0.0136	0.1354	0.3069
Loa Loa (eye worm)	hypothetical protein	0.0137	0.1364	0.3093
Mycobacterium ulcerans	short chain dehydrogenase	0.0048	0.0315	0.0322
Schistosoma mansoni	protein kinase	0.0321	0.353	0.811
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0037	0.0181	0.0353
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0129	0.1269	0.2873
Schistosoma mansoni	tyrosine kinase	0.0129	0.1269	0.2873
Schistosoma mansoni	dihydrofolate reductase	0.039	0.4347	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0129	0.1269	0.2873
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0149	0.1505	0.7458
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0129	0.1269	0.2873
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0048	0.0315	0.0755
Toxoplasma gondii	2,4-dienoyl CoA reductase 2, peroxisomal family protein	0.0048	0.0315	0.1013
Schistosoma mansoni	hypothetical protein	0.0133	0.132	0.2991
Loa Loa (eye worm)	STE/STE20/PAKA protein kinase	0.0187	0.1956	0.4465
Brugia malayi	WH1 domain containing protein	0.0133	0.132	0.2991
Loa Loa (eye worm)	TK protein kinase	0.0111	0.1054	0.2375
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.039	0.4347	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0129	0.1269	0.2873
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0042	0.0243	0.0498
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.0321	0.353	0.811
Loa Loa (eye worm)	hypothetical protein	0.0137	0.1364	0.3093
Entamoeba histolytica	protein kinase, putative	0.0136	0.1354	0.3834
Trichomonas vaginalis	STE family protein kinase	0.0321	0.353	1
Brugia malayi	p21/Cdc42/Rac1-activated kinase	0.0187	0.1956	0.4465
Schistosoma mansoni	tyrosine kinase	0.0042	0.0243	0.0498
Schistosoma mansoni	hypothetical protein	0.0133	0.132	0.2991
Schistosoma mansoni	protein kinase	0.0133	0.132	0.2991
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0132	0.1303	0.2951
Loa Loa (eye worm)	hypothetical protein	0.0318	0.3497	0.8032
Entamoeba histolytica	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0037	0.0181	0.0512
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0026	0.0055	0.0062
Brugia malayi	RhoGAP domain containing protein	0.0026	0.0055	0.0062
Entamoeba histolytica	hypothetical protein	0.0133	0.132	0.3739
Echinococcus granulosus	growth factor receptor bound protein 2	0.0037	0.0181	0.0355
Echinococcus multilocularis	c src tyrosine kinase	0.0042	0.0243	0.0498
Schistosoma mansoni	tyrosine kinase	0.0129	0.1269	0.2873
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0129	0.1269	0.2873
Echinococcus granulosus	neural Wiskott Aldrich syndrome protein	0.0133	0.132	0.2991
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0111	0.1054	0.2375
Entamoeba histolytica	hypothetical protein	0.0133	0.132	0.3739
Schistosoma mansoni	adapter molecule crk	0.0037	0.0181	0.0355
Entamoeba histolytica	protein kinase, putative	0.0136	0.1354	0.3834
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0149	0.1505	1
Schistosoma mansoni	serine/threonine protein kinase	0.0187	0.1956	0.4465
Chlamydia trachomatis	dihydrofolate reductase	0.039	0.4347	1
Loa Loa (eye worm)	SRC-1	0.0129	0.1269	0.2873
Echinococcus granulosus	tyrosine protein kinase HCK	0.0092	0.0833	0.1864
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0037	0.0181	0.0355
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0129	0.1269	0.2873
Brugia malayi	Tyrosine-protein kinase abl-1	0.0042	0.0243	0.0498
Brugia malayi	Variant SH3 domain containing protein	0.0026	0.0055	0.0062
Trichomonas vaginalis	mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative	0.0187	0.1956	0.53
Brugia malayi	dihydrofolate reductase family protein	0.039	0.4347	1
Trichomonas vaginalis	STE family protein kinase	0.0321	0.353	1
Echinococcus granulosus	NCK adaptor protein	0.0037	0.0181	0.0355
Echinococcus multilocularis	PAK box P21 Rho binding	0.0136	0.1354	0.3069
Loa Loa (eye worm)	hypothetical protein	0.0137	0.1364	0.3093
Trypanosoma cruzi	STE/STE20 serine/threonine-protein kinase, putative	0.0187	0.1956	1
Leishmania major	oxidoreductase-like protein	0.0048	0.0315	0.0137
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0129	0.1269	0.2873
Loa Loa (eye worm)	dihydrofolate reductase	0.039	0.4347	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0129	0.1269	0.2873
Echinococcus multilocularis	N chimaerin	0.0026	0.0055	0.0062
Schistosoma mansoni	vav2	0.0026	0.0055	0.0062
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0129	0.1269	0.2873
Trypanosoma cruzi	p21-activated kinase 3, putative	0.0187	0.1956	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 19.1 uM	Cytotoxicity against human T24 cells expressing mutant HRAS at 1 to 30 uM after 72 hrs by resazurin assay	ChEMBL.	23458775
IC50 (ADMET)	> 30 uM	Cytotoxicity against mouse NIH/3T3 cells at 1 to 30 uM after 72 hrs by resazurin assay	ChEMBL.	23458775
IC50 (ADMET)	> 30 uM	Cytotoxicity against human HEK293 cells expressing wild type HRAS at 1 to 30 uM after 72 hrs by resazurin assay	ChEMBL.	23458775
IC50 (ADMET)	> 30 uM	Cytotoxicity against HEK293 cells harboring wild type HRAS assessed as reduction of metabolic activity after 72 hrs by resazurin assay	ChEMBL.	26057859

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23458775

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: CHEMBL2349420

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 1760050