TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 323.305 | Formula: C13H17N5O5
H donors: 3 H acceptors: 6 LogP: -0.86 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1OC([C@@H]([C@H]1O)OC(=O)CC)n1cnc2c1ncnc2N
InChi: 1S/C13H17N5O5/c1-2-7(20)23-10-9(21)6(3-19)22-13(10)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,19,21H,2-3H2,1H3,(H2,14,15,16)/t6-,9+,10-,13?/m1/s1
InChiKey: ZJGJHHKPRTUHSO-ITWGVGNSSA-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
Loa Loa (eye worm)	CMGC/DYRK/DYRK2 protein kinase	0.0637	0.7527	0.7527
Brugia malayi	Hepatocellular carcinoma-associated antigen 59 family protein	0.0129	0.0795	0.0651
Mycobacterium ulcerans	chitinase/cellulase	0.007	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0097	0.037	0.0286
Entamoeba histolytica	hypothetical protein	0.0141	0.0952	0.1075
Trypanosoma brucei	protein kinase, putative	0.0147	0.1031	0.0923
Echinococcus granulosus	acetylcholinesterase	0.0404	0.4433	0.4254
Echinococcus granulosus	Pfam-B_8186 domain containing protein	0.0141	0.0952	0.0609
Trichomonas vaginalis	CMGC family protein kinase	0.0637	0.7527	1
Entamoeba histolytica	protein kinase domain containing protein	0.0097	0.037	0.0286
Echinococcus multilocularis	dual specificity	0.0637	0.7527	0.7494
Onchocerca volvulus	Putative endochitinase	0.0091	0.029	0.2052
Entamoeba histolytica	protein kinase domain containing protein	0.0147	0.1031	0.1183
Loa Loa (eye worm)	hypothetical protein	0.0129	0.0795	0.0795
Trichomonas vaginalis	CMGC family protein kinase	0.0637	0.7527	1
Loa Loa (eye worm)	hypothetical protein	0.0404	0.4433	0.4433
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0147	0.1031	0.1031
Loa Loa (eye worm)	hypothetical protein	0.0129	0.0795	0.0795
Brugia malayi	Endochitinase	0.0091	0.029	0.0134
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0097	0.037	0.0286
Toxoplasma gondii	cell-cycle-associated protein kinase DYRK2, putative	0.0637	0.7527	1
Echinococcus multilocularis	serotonin receptor	0.0111	0.0553	0.0191
Brugia malayi	hypothetical protein	0.0817	0.9921	1
Onchocerca volvulus		0.0129	0.0795	1
Echinococcus granulosus	mitogen activated protein kinase 15	0.0147	0.1031	0.0692
Schistosoma mansoni	protein kinase	0.0147	0.1031	0.0692
Echinococcus multilocularis	acetylcholinesterase	0.0404	0.4433	0.4254
Brugia malayi	Protein kinase domain containing protein	0.0097	0.037	0.0216
Echinococcus multilocularis	serine:threonine protein kinase NLK	0.0147	0.1031	0.0692
Trypanosoma brucei	Mitogen-activated protein kinase 10, putative	0.0147	0.1031	0.0923
Trichomonas vaginalis	CMGC family protein kinase	0.0637	0.7527	1
Loa Loa (eye worm)	cuticular endochitinase	0.0082	0.0159	0.0159
Entamoeba histolytica	cell division protein kinase 2, putative	0.0147	0.1031	0.1183
Echinococcus granulosus	Cell division cycle 2 protein kinase	0.0147	0.1031	0.0692
Entamoeba histolytica	protein kinase domain containing protein	0.0637	0.7527	1
Trichomonas vaginalis	CMGC family protein kinase	0.0637	0.7527	1
Schistosoma mansoni	serine/threonine protein kinase	0.0637	0.7527	0.7494
Echinococcus granulosus	serine:threonine protein kinase NLK	0.0147	0.1031	0.0692
Schistosoma mansoni	serine/threonine kinase	0.0147	0.1031	0.0692
Trypanosoma cruzi	serine/threonine protein kinase, putative	0.0147	0.1031	0.0923
Schistosoma mansoni	serine/threonine protein kinase	0.0147	0.1031	0.0692
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0111	0.0553	0.0191
Echinococcus multilocularis	carboxylesterase 5A	0.0404	0.4433	0.4254
Brugia malayi	Carboxylesterase family protein	0.0404	0.4433	0.4378
Trichomonas vaginalis	CMGC family protein kinase	0.0637	0.7527	1
Echinococcus granulosus	dual specificity	0.0637	0.7527	0.7494
Echinococcus multilocularis	Hepatocellular carcinoma associated antigen 59	0.0129	0.0795	0.0444
Brugia malayi	Dual-specificity tyrosine-phosphorylation regulated kinase 2	0.0637	0.7527	0.7548
Brugia malayi	Protein kinase domain containing protein	0.0147	0.1031	0.0893
Brugia malayi	GSG2	0.0817	0.9921	1
Mycobacterium ulcerans	chitinase/cellulase	0.007	0	0.5
Echinococcus granulosus	acetylcholinesterase	0.0404	0.4433	0.4254
Echinococcus multilocularis	cyclin dependent kinase 9	0.0147	0.1031	0.0692
Echinococcus granulosus	Hepatocellular carcinoma associated antigen 59	0.0129	0.0795	0.0444
Trypanosoma brucei	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0637	0.7527	1
Echinococcus multilocularis	hypothetical protein	0.0141	0.0952	0.0609
Loa Loa (eye worm)	hypothetical protein	0.0111	0.0553	0.0553
Loa Loa (eye worm)	carboxylesterase	0.0404	0.4433	0.4433
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0291	0.0291
Echinococcus multilocularis	dual specificity	0.0637	0.7527	0.7494
Schistosoma mansoni	hypothetical protein	0.0129	0.0795	0.0444
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0097	0.037	0.037
Giardia lamblia	Kinase, CMGC DYRK	0.0637	0.7527	1
Loa Loa (eye worm)	haspin protein kinase	0.0817	0.9921	0.9921
Entamoeba histolytica	hypothetical protein	0.0097	0.037	0.0286
Trypanosoma cruzi	Mitogen-activated protein kinase 10, putative	0.0147	0.1031	0.0923
Onchocerca volvulus	Putative endochitinase	0.0091	0.029	0.2052
Echinococcus multilocularis	dual specificity	0.0637	0.7527	0.7494
Trypanosoma cruzi	Mitogen-activated protein kinase 10, putative	0.0147	0.1031	0.0923
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.0817	0.9921	1
Onchocerca volvulus	Putative endochitinase	0.0091	0.029	0.2052
Leishmania major	protein kinase, putative,dual-specificity protein kinase, putative	0.0637	0.7527	1
Brugia malayi	Cell division protein kinase 2	0.0147	0.1031	0.0893
Leishmania major	mitogen-activated protein kinase, putative,map kinase-like protein	0.0147	0.1031	0.1183
Plasmodium vivax	cyclin dependent kinase 7 (cdk7), putative	0.0147	0.1031	1
Onchocerca volvulus		0.0129	0.0795	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0404	0.4433	0.4254
Loa Loa (eye worm)	microfilarial chitinase	0.0079	0.013	0.013
Brugia malayi	cyclin-dependent kinase 7 homolog	0.0147	0.1031	0.0893
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0817	0.9921	1
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.0817	0.9921	1
Leishmania major	serine/threonine kinase-like protein, putative	0.0147	0.1031	0.1183
Schistosoma mansoni	hypothetical protein	0.0817	0.9921	1
Echinococcus granulosus	cyclin dependent kinase 9	0.0147	0.1031	0.0692
Mycobacterium tuberculosis	Possible chitinase	0.007	0	0.5
Echinococcus granulosus	dual specificity	0.0637	0.7527	0.7494
Entamoeba histolytica	protein kinase, putative	0.0637	0.7527	1
Brugia malayi	endochitinase	0.0091	0.029	0.0134
Loa Loa (eye worm)	haspin protein kinase	0.0817	0.9921	0.9921
Echinococcus granulosus	dual specificity	0.0637	0.7527	0.7494
Plasmodium falciparum	MO15-related protein kinase	0.0147	0.1031	1
Loa Loa (eye worm)	hypothetical protein	0.0404	0.4433	0.4433
Echinococcus multilocularis	Cell division cycle 2 protein kinase	0.0147	0.1031	0.0692
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0291	0.0291
Echinococcus multilocularis	acetylcholinesterase	0.0404	0.4433	0.4254
Entamoeba histolytica	protein kinase, putative	0.0097	0.037	0.0286
Loa Loa (eye worm)	acetylcholinesterase 1	0.0404	0.4433	0.4433
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0817	0.9921	1
Echinococcus granulosus	biogenic amine 5HT receptor	0.0111	0.0553	0.0191
Echinococcus granulosus	carboxylesterase 5A	0.0404	0.4433	0.4254
Loa Loa (eye worm)	hypothetical protein	0.0111	0.0553	0.0553
Trichomonas vaginalis	CMGC family protein kinase	0.0637	0.7527	1
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0817	0.9921	1
Loa Loa (eye worm)	chitinase I	0.0082	0.0159	0.0159
Schistosoma mansoni	hypothetical protein	0.0141	0.0952	0.0609
Brugia malayi	Carboxylesterase family protein	0.0404	0.4433	0.4378
Plasmodium vivax	serine/threonine protein kinase KIN, putative	0.0147	0.1031	1
Loa Loa (eye worm)	CMGC/CDK/CRK7 protein kinase	0.0147	0.1031	0.1031
Echinococcus multilocularis	serotonin receptor	0.0111	0.0553	0.0191
Trypanosoma cruzi	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0637	0.7527	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Concentration	= 11 mg ml-1	Solubility of 20 mg compound in aqueous buffer at pH 7.3 and 37 degree centigrade after 8.0 hr	ChEMBL.	6321734
Concentration	= 11.1 mg ml-1	Solubility of 20 mg compound in aqueous buffer at pH 7.3 and 37 degree centigrade after 4.0 hr	ChEMBL.	6321734
Concentration	= 13 mg ml-1	Solubility of 20 mg compound in aqueous buffer at pH 7.3 and 37 degree centigrade after 13.5 hr	ChEMBL.	6321734
MIC50 (functional)	= 29.3 ug ml-1	Compound was evaluated in vitro for its activity against herpes simplex virus type 1(strain 377) and the minimum inhibitory concentration was determined	ChEMBL.	6321734
Partition coefficient	= 0.318	Compound was evaluated for the ocatanol/water partition coefficient at 37 degree centigrade at 4.5 hour	ChEMBL.	6321734
Partition coefficient	= 0.329	Compound was evaluated for the ocatanol/water partition coefficient at 37 degree centigrade at 24.5 hour	ChEMBL.	6321734
Partition coefficient	= 0.335	Compound was evaluated for the ocatanol/water partition coefficient at 37 degree centigrade at 10.5 hour	ChEMBL.	6321734
Partition coefficient	= 0.336	Compound was evaluated for the ocatanol/water partition coefficient at 37 degree centigrade at 1.0hr	ChEMBL.	6321734
Partition coefficient	= 0.359	Compound was evaluated for the ocatanol/water partition coefficient at 37 degree centigrade at 3.0 hr	ChEMBL.	6321734
VR (functional)	= 1.9	virus rating as the measure of the activity of the compound against herpes simplex virus type 1(strain 377)	ChEMBL.	6321734

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: CHEMBL90363

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 151027