TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 553.501 | Formula: C21H28FN9O8
H donors: 9 H acceptors: 10 LogP: -4.13 Rotable bonds: 4
Rule of 5 violations (Lipinski): 3
SMILES: OC[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)c1n[nH]c2c1nc(F)nc2N.OCC1OC(CC1O)n1cnc2c1NC=NC[C@@H]2O
InChi: 1S/C11H16N4O4.C10H12FN5O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15;11-10-13-3-4(15-16-5(3)9(12)14-10)8-7(19)6(18)2(1-17)20-8/h4-9,16-18H,1-3H2,(H,12,13);2,6-8,17-19H,1H2,(H,15,16)(H2,12,13,14)/t6?,7-,8?,9?;2-,6+,7+,8?/m11/s1
InChiKey: RMZDDYJYMKQIEQ-NMDYAOPDSA-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
Loa Loa (eye worm)	hypothetical protein	0.1705	0.408	0.408
Chlamydia trachomatis	pyruvate kinase	0.0037	0.0028	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0258	0.0564	1
Mycobacterium ulcerans	beta-lactamase	0.004	0.0035	0.0022
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0034	0.0018	0.001
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0035	0.0022
Onchocerca volvulus		0.004	0.0035	0.0297
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0035	0.0016
Mycobacterium ulcerans	lipase LipD	0.004	0.0035	0.0022
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0037	0.0028	0.0015
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.1943	0.4658	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.1705	0.408	0.4075
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.0028	0.0028
Mycobacterium leprae	conserved hypothetical protein	0.004	0.0035	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0018	0.0018
Schistosoma mansoni	pyruvate kinase	0.0037	0.0028	0.0015
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0015	0.0002
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0035	0.0026
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.0035	0.0022
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.4141	1	1
Wolbachia endosymbiont of Brugia malayi	2-polyprenyl-6-methoxyphenol 4-hydroxylase	0.0031	0.0013	0.5
Trichomonas vaginalis	esterase, putative	0.004	0.0035	0.0016
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0037	0.0028	0.0015
Onchocerca volvulus		0.004	0.0035	0.0297
Brugia malayi	beta-lactamase family protein	0.004	0.0035	0.0017
Brugia malayi	beta-lactamase	0.004	0.0035	0.0017
Trichomonas vaginalis	set domain proteins, putative	0.0266	0.0583	0.1199
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.0028	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0013	0.0013
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0034	0.0018	0.2336
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0037	0.0028	0.0266
Mycobacterium ulcerans	hypothetical protein	0.004	0.0035	0.0022
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.1943	0.4658	1
Schistosoma mansoni	patched 1	0.1705	0.408	0.4072
Mycobacterium tuberculosis	Probable hydrolase	0.004	0.0035	0.0397
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0035	1
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0035	0.0022
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.1943	0.4658	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0034	0.0018	0.0005
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0035	0.0022
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0035	0.0016
Mycobacterium ulcerans	pyruvate kinase	0.0037	0.0028	0.0015
Plasmodium vivax	pyruvate kinase, putative	0.0037	0.0028	0.6705
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0234	0.0504	0.0504
Loa Loa (eye worm)	hypothetical protein	0.004	0.0035	0.0035
Leishmania major	hypothetical protein, conserved	0.004	0.0035	0.0022
Onchocerca volvulus		0.004	0.0035	0.0297
Mycobacterium tuberculosis	Conserved protein	0.004	0.0035	0.0397
Mycobacterium tuberculosis	Conserved protein	0.004	0.0035	0.0397
Echinococcus granulosus	pyruvate kinase	0.0037	0.0028	0.0015
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0035	0.0016
Toxoplasma gondii	ABC1 family protein	0.004	0.0035	1
Entamoeba histolytica	pyruvate kinase, putative	0.0026	0	0.5
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0034	0.0018	0.001
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.004	0.0035	0.0397
Echinococcus multilocularis	protein dispatched 1	0.1705	0.408	0.4075
Brugia malayi	Pre-SET motif family protein	0.0234	0.0504	0.0487
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.004	0.0035	0.0397
Mycobacterium leprae	Probable lipase LipE	0.004	0.0035	1
Mycobacterium tuberculosis	Probable lipase LipE	0.004	0.0035	0.0397
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.1705	0.408	0.4072
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.4141	1	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.004	0.0035	0.0397
Loa Loa (eye worm)	hypothetical protein	0.004	0.0035	0.0035
Loa Loa (eye worm)	hypothetical protein	0.4141	1	1
Echinococcus granulosus	Niemann Pick C1 protein	0.1705	0.408	0.4072
Echinococcus multilocularis	Niemann Pick C1 protein	0.1705	0.408	0.4075
Schistosoma mansoni	pyruvate kinase	0.0037	0.0028	0.0015
Plasmodium falciparum	pyruvate kinase	0.0037	0.0028	1
Brugia malayi	beta-lactamase family protein	0.004	0.0035	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0028	0.0028
Leishmania major	pyruvate kinase	0.0037	0.0028	0.0015
Onchocerca volvulus		0.0266	0.0583	1
Toxoplasma gondii	pyruvate kinase PyK1	0.0037	0.0028	0.6705
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.4141	1	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0035	0.0017
Echinococcus multilocularis	protein MICAL 3	0.0031	0.0013	0.0004
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0035	0.0022
Brugia malayi	follicle stimulating hormone receptor	0.026	0.0568	0.0551
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0037	0.0028	0.001
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.4141	1	1
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0037	0.0028	0.6705
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0035	0.0016
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.0035	0.0022
Echinococcus multilocularis	protein patched	0.1705	0.408	0.4075
Loa Loa (eye worm)	hypothetical protein	0.004	0.0035	0.0035
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.1943	0.4658	1
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.0028	0.0028
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.026	0.0568	0.0568
Echinococcus granulosus	Protein patched homolog 1	0.1705	0.408	0.4072
Loa Loa (eye worm)	beta-lactamase	0.004	0.0035	0.0035
Plasmodium vivax	SET domain protein, putative	0.0034	0.0018	0.2336
Brugia malayi	CHE-14 protein	0.1705	0.408	0.4069
Trypanosoma brucei	pyruvate kinase 1	0.0037	0.0028	0.0015
Echinococcus granulosus	sterol regulatory element binding protein	0.1705	0.408	0.4072
Loa Loa (eye worm)	hypothetical protein	0.004	0.0035	0.0035
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0035	0.0022
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0035	0.0035
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0037	0.0028	0.001
Mycobacterium tuberculosis	Conserved protein	0.004	0.0035	0.0397
Echinococcus multilocularis	ubiquinone biosynthesis monooxygenase COQ6	0.0031	0.0013	0.0004
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0035	0.0016
Loa Loa (eye worm)	hypothetical protein	0.004	0.0035	0.0035
Echinococcus granulosus	pyruvate kinase	0.0037	0.0028	0.0015
Onchocerca volvulus	Pyruvate kinase homolog	0.0037	0.0028	0.0169
Trichomonas vaginalis	conserved hypothetical protein	0.1705	0.408	0.8751
Mycobacterium tuberculosis	Probable esterase LipL	0.004	0.0035	0.0397
Loa Loa (eye worm)	hypothetical protein	0.004	0.0035	0.0035
Leishmania major	pyruvate kinase	0.0037	0.0028	0.0015
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0018	0.0005
Onchocerca volvulus	Pyruvate kinase homolog	0.0037	0.0028	0.0169
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.1705	0.408	0.408
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.4141	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0018	0.0005
Echinococcus multilocularis	pyruvate kinase	0.0037	0.0028	0.0019
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0035	0.0022
Mycobacterium tuberculosis	Probable lipase LipD	0.004	0.0035	0.0397
Echinococcus multilocularis	pyruvate kinase	0.0037	0.0028	0.0019
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.4141	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0018	0.0005
Onchocerca volvulus	Pyruvate kinase homolog	0.0037	0.0028	0.0169
Trypanosoma brucei	pyruvate kinase 1, putative	0.0037	0.0028	0.0015
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.4141	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0034	0.0018	0.0005
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.4141	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 22 uM	Cytotoxic concentration of the compound required to reduce rate of L1210 cell proliferation after 48 hr	ChEMBL.	4068000

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: 174454

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 71235