TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1208.62 | Formula: C59H113N15O11
H donors: 9 H acceptors: 11 LogP: -3.71 Rotable bonds: 61
Rule of 5 violations (Lipinski): 4
SMILES: NCCCC[C@@H](C(=O)N)NC(=O)CCN(C(=O)CCN(C(=O)CCNC(=O)CCN(C(=O)CCN(C(=O)CCNC(=O)CCN(C(=O)CCN(C(=O)CCNC(=O)C)CC(C)C)CCCCN)CC(C)C)CCCCN)CC(C)C)CCCCN
InChi: 1S/C59H113N15O11/c1-45(2)42-72(53(79)17-30-65-48(7)75)39-23-56(82)69(33-13-10-27-61)36-20-50(76)66-31-18-54(80)73(43-46(3)4)40-24-57(83)70(34-14-11-28-62)37-21-51(77)67-32-19-55(81)74(44-47(5)6)41-25-58(84)71(35-15-12-29-63)38-22-52(78)68-49(59(64)85)16-8-9-26-60/h45-47,49H,8-44,60-63H2,1-7H3,(H2,64,85)(H,65,75)(H,66,76)(H,67,77)(H,68,78)/t49-/m0/s1
InChiKey: MJCCSAYEPIJQHN-GGCSAXROSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Trypanosoma brucei	cdc2-related kinase 3	0.0049	0.0151	0.0535
Leishmania major	cyclin	0.0074	0.0247	0.0908
Entamoeba histolytica	nucleoside transporter, putative	0.0014	0.0012	0.0047
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0673	0.2601	0.2592
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0038	0.0107	0.003
Entamoeba histolytica	cyclin family protein	0.0031	0.0078	0.0302
Trichomonas vaginalis	cyclin B3, putative	0.0031	0.0078	0.0256
Trichomonas vaginalis	CMGC family protein kinase	0.0049	0.0151	0.0535
Brugia malayi	Sodium:solute symporter family protein	0.0653	0.252	0.969
Trypanosoma cruzi	cdc2-related kinase 3	0.0049	0.0151	0.0535
Loa Loa (eye worm)	TK protein kinase	0.003	0.0078	0.0253
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0673	0.2601	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0038	0.0107	0.003
Trypanosoma cruzi	cdc2-related kinase 1	0.0049	0.0151	0.0535
Echinococcus multilocularis	cyclins	0.0031	0.0078	0.0001
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0045	0.0134	0.0057
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0033	0.0088	0.0011
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0038	0.0107	0.003
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0049	0.0151	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0653	0.252	0.969
Echinococcus granulosus	tyrosine kinase	0.0034	0.0092	0.0015
Echinococcus multilocularis	equilibrative nucleoside transporter 3	0.0066	0.0216	0.0139
Entamoeba histolytica	nucleoside transporter, putative	0.0079	0.027	0.1037
Echinococcus granulosus	tyrosine protein kinase Blk	0.0034	0.0092	0.0015
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.0031	0.0078	0.0001
Onchocerca volvulus		0.0673	0.2601	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0074	0.0247	0.0908
Trypanosoma brucei	cdc2-related kinase 1	0.0049	0.0151	0.0535
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0034	0.0092	0.0015
Entamoeba histolytica	nucleoside transporter, putative	0.0014	0.0012	0.0047
Echinococcus multilocularis	cyclin b3	0.0031	0.0078	0.0001
Trichomonas vaginalis	cyclins, putative	0.0074	0.0247	0.0908
Echinococcus multilocularis	cyclins	0.0031	0.0078	0.0001
Echinococcus multilocularis	cyclin B3 1	0.0031	0.0078	0.0001
Brugia malayi	protein-tyrosine kinase	0.0034	0.0092	0.031
Echinococcus multilocularis	equilibrative nucleoside transporter 3	0.0079	0.027	0.0194
Schistosoma mansoni	sodium/solute symporter	0.0653	0.252	0.2511
Echinococcus multilocularis	cyclin dependent kinase 1	0.0049	0.0151	0.0074
Giardia lamblia	Kinase, CMGC GSK	0.0673	0.2601	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0049	0.0151	0.0535
Echinococcus multilocularis	protein kinase shaggy	0.0673	0.2601	0.2543
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0049	0.0151	0.0535
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0038	0.0107	0.003
Echinococcus multilocularis	cyclins	0.0031	0.0078	0.0001
Trichomonas vaginalis	cyclin B, putative	0.0074	0.0247	0.0908
Giardia lamblia	Kinase, CMGC CDK	0.0049	0.0151	0.0286
Brugia malayi	intracellular kinase	0.0673	0.2601	1
Brugia malayi	cell division control protein 2 homolog	0.0049	0.0151	0.0535
Echinococcus granulosus	cyclin B	0.0074	0.0247	0.0171
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0079	0.027	0.0995
Loa Loa (eye worm)	TK protein kinase	0.0034	0.0092	0.031
Trichomonas vaginalis	cyclin D, putative	0.0031	0.0078	0.0256
Entamoeba histolytica	cyclin, putative	0.0074	0.0247	0.095
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0079	0.027	0.0995
Trypanosoma cruzi	cdc2-related kinase 3	0.0049	0.0151	0.0535
Giardia lamblia	Kinase, CMGC GSK	0.0673	0.2601	1
Schistosoma mansoni	tyrosine kinase	0.0038	0.0107	0.0095
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0049	0.0151	0.0535
Trichomonas vaginalis	cyclin D, putative	0.0031	0.0078	0.0256
Plasmodium falciparum	glycogen synthase kinase 3	0.0673	0.2601	1
Trichomonas vaginalis	CMGC family protein kinase	0.0049	0.0151	0.0535
Echinococcus granulosus	cyclin b3	0.0031	0.0078	0.0001
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0031	0.0078	0.0256
Echinococcus multilocularis	sodium coupled monocarboxylate transporter 1	0.0653	0.252	0.2462
Trypanosoma cruzi	cyclin, putative	0.0074	0.0247	0.0908
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0038	0.0107	0.003
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0038	0.0107	0.003
Trypanosoma brucei	mitotic cyclin 6	0.0074	0.0247	0.0908
Entamoeba histolytica	protein kinase, putative	0.003	0.0078	0.0298
Echinococcus multilocularis	cyclin dependent kinase 1	0.0049	0.0151	0.0074
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0038	0.0107	0.003
Schistosoma mansoni	cyclin B	0.0074	0.0247	0.0235
Toxoplasma gondii	transporter, solute:sodium symporter (SSS) family protein	0.0653	0.252	0.969
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0038	0.0107	0.003
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0247	0.0908
Echinococcus granulosus	cyclin dependent kinase 5	0.0049	0.0151	0.0074
Echinococcus granulosus	cyclins	0.0031	0.0078	0.0001
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0049	0.0151	0.0535
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0034	0.0092	0.0015
Entamoeba histolytica	protein kinase domain containing protein	0.0673	0.2601	1
Schistosoma mansoni	serine/threonine protein kinase	0.0049	0.0151	0.0139
Echinococcus multilocularis	cyclin dependent kinase	0.0049	0.0151	0.0074
Echinococcus granulosus	sodium:glucose cotransporter 2	0.2557	1	1
Echinococcus granulosus	equilibrative nucleoside transporter	0.0079	0.027	0.0194
Echinococcus multilocularis	cyclins	0.0031	0.0078	0.0001
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0034	0.0092	0.0015
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0034	0.0092	0.0015
Echinococcus multilocularis	high affinity choline transporter 1	0.0653	0.252	0.2462
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0074	0.0247	0.0908
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0038	0.0107	0.003
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0049	0.0151	0.0535
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0074	0.0247	0.0908
Echinococcus multilocularis	equilibrative nucleoside transporter protein	0.0079	0.027	0.0194
Onchocerca volvulus	Equilibrative nucleoside transporter, putative homolog	0.0079	0.027	0.0097
Schistosoma mansoni	tyrosine kinase	0.0038	0.0107	0.0095
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0038	0.0107	0.003
Echinococcus granulosus	sodium:myo inositol cotransporter	0.2557	1	1
Echinococcus multilocularis	cyclins	0.0031	0.0078	0.0001
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0038	0.0107	0.003
Entamoeba histolytica	cyclin family protein	0.0031	0.0078	0.0302
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0038	0.0107	0.003
Trypanosoma cruzi	cyclin 6, putative	0.0074	0.0247	0.0908
Trichomonas vaginalis	cyclin B, putative	0.0074	0.0247	0.0908
Trichomonas vaginalis	cyclin A, putative	0.0074	0.0247	0.0908
Loa Loa (eye worm)	hypothetical protein	0.0079	0.027	0.0995
Trichomonas vaginalis	cyclins, putative	0.0074	0.0247	0.0908
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0673	0.2601	1
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0079	0.027	0.0995
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0074	0.0247	0.0908
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0079	0.027	0.0995
Trichomonas vaginalis	cyclin B, putative	0.0031	0.0078	0.0256
Entamoeba histolytica	protein kinase, putative	0.0673	0.2601	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0033	0.0088	0.0011
Brugia malayi	Nucleoside transporter family protein	0.0079	0.027	0.0995
Echinococcus granulosus	cyclins	0.0031	0.0078	0.0001
Schistosoma mansoni	inositol transporter	0.2557	1	1
Loa Loa (eye worm)	hypothetical protein	0.0653	0.252	0.969
Trypanosoma cruzi	cyclin, putative	0.0074	0.0247	0.0908
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0673	0.2601	1
Trichomonas vaginalis	CMGC family protein kinase	0.0673	0.2601	1
Brugia malayi	GH02984p	0.0653	0.252	0.969
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0038	0.0107	0.003
Plasmodium falciparum	protein kinase 5	0.0049	0.0151	0.0286
Entamoeba histolytica	cell division protein kinase 2, putative	0.0049	0.0151	0.058
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0673	0.2601	1
Loa Loa (eye worm)	cyclin domain-containing protein	0.0031	0.0078	0.0256
Trichomonas vaginalis	cyclins, putative	0.0074	0.0247	0.0908
Loa Loa (eye worm)	hypothetical protein	0.0079	0.027	0.0995
Trypanosoma cruzi	cdc2-related kinase 1	0.0049	0.0151	0.0535
Trichomonas vaginalis	cyclin B, putative	0.0074	0.0247	0.0908
Toxoplasma gondii	hypothetical protein	0.0023	0.0049	0.0144
Trichomonas vaginalis	cyclin B, putative	0.0074	0.0247	0.0908
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0247	0.0908
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0124	0.0431
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.0031	0.0078	0.0001
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0038	0.0107	0.003
Echinococcus granulosus	cyclin dependent kinase	0.0049	0.0151	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0127	0.0442
Onchocerca volvulus		0.0653	0.252	0.9659
Echinococcus multilocularis	sodium:glucose cotransporter 2	0.2557	1	1
Schistosoma mansoni	inositol transporter	0.2557	1	1
Trichomonas vaginalis	cyclins, putative	0.0074	0.0247	0.0908
Schistosoma mansoni	cyclins	0.0031	0.0078	0.0066
Echinococcus multilocularis	sodium:myo inositol cotransporter	0.2557	1	1
Entamoeba histolytica	cell division protein kinase 2, putative	0.0049	0.0151	0.058
Echinococcus multilocularis	cyclins	0.0031	0.0078	0.0001
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0038	0.0107	0.003
Schistosoma mansoni	serine/threonine protein kinase	0.0049	0.0151	0.0139
Echinococcus granulosus	cyclin dependent kinase 1	0.0049	0.0151	0.0074
Trichomonas vaginalis	CMGC family protein kinase	0.0673	0.2601	1
Echinococcus granulosus	cyclin B3 1	0.0031	0.0078	0.0001
Entamoeba histolytica	protein kinase domain containing protein	0.0673	0.2601	1
Echinococcus granulosus	high affinity choline transporter 1	0.0653	0.252	0.2462
Echinococcus granulosus	equilibrative nucleoside transporter 3	0.0079	0.027	0.0194
Echinococcus multilocularis	solute carrier family 5	0.2557	1	1
Trichomonas vaginalis	cyclins, putative	0.005	0.0156	0.0554
Schistosoma mansoni	protein kinase	0.0021	0.0039	0.0027
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0049	0.0151	0.0535
Giardia lamblia	G2/mitotic-specific cyclin B	0.0074	0.0247	0.0668
Echinococcus granulosus	cyclins	0.0031	0.0078	0.0001
Brugia malayi	hypothetical protein	0.0079	0.027	0.0995
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.0078	0.0256
Schistosoma mansoni	high-affinity choline transporter	0.0653	0.252	0.2511
Mycobacterium ulcerans	O-succinylbenzoate synthase	0.0053	0.0167	0.5
Echinococcus granulosus	solute carrier family 5	0.2557	1	1
Giardia lamblia	Kinase, CMGC CDK	0.0049	0.0151	0.0286
Echinococcus granulosus	sodium coupled monocarboxylate transporter 1	0.0653	0.252	0.2462
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0673	0.2601	0.2543
Loa Loa (eye worm)	hypothetical protein	0.0079	0.027	0.0995
Brugia malayi	Protein kinase domain containing protein	0.0049	0.0151	0.0535
Echinococcus granulosus	cyclins	0.0031	0.0078	0.0001
Echinococcus granulosus	protein kinase shaggy	0.0673	0.2601	0.2543
Giardia lamblia	Hypothetical protein	0.0079	0.027	0.0758
Echinococcus multilocularis	cyclin B	0.0074	0.0247	0.0171
Loa Loa (eye worm)	SRC-1	0.0038	0.0107	0.0366
Brugia malayi	SRC-1	0.0038	0.0107	0.0366
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0673	0.2601	1
Trypanosoma brucei	protein kinase, putative	0.0673	0.2601	1
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0673	0.2601	0.2543
Schistosoma mansoni	cyclin B3	0.0031	0.0078	0.0066
Onchocerca volvulus	Equilibrative nucleoside transporter, putative homolog	0.0079	0.027	0.0097
Echinococcus granulosus	cyclins	0.0031	0.0078	0.0001
Echinococcus multilocularis	cyclins	0.0031	0.0078	0.0001
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0673	0.2601	1
Trichomonas vaginalis	CMGC family protein kinase	0.0049	0.0151	0.0535
Trichomonas vaginalis	cyclins, putative	0.0031	0.0078	0.0256
Echinococcus multilocularis	cyclin dependent kinase 5	0.0049	0.0151	0.0074
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0038	0.0107	0.003
Entamoeba histolytica	cyclin, putative	0.0031	0.0078	0.0302

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 512 ug ml-1	Antimicrobial activity against E. coli ATCC 25922	ChEMBL.	16384703
MIC (functional)	= 512 ug ml-1	Antimicrobial activity against E. coli ATCC 25922	ChEMBL.	16384703

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

No external resources registered for this compound

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 408434