TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1008.08 | Formula: C45H69N9O17
H donors: 14 H acceptors: 17 LogP: -0.41 Rotable bonds: 39
Rule of 5 violations (Lipinski): 4
SMILES: CC[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C)C)C
InChi: 1S/C45H69N9O17/c1-10-22(6)36(43(68)50-30(18-34(61)62)40(65)49-29(17-33(59)60)41(66)51-31(45(70)71)15-20(2)3)54-42(67)35(21(4)5)53-44(69)37(24(8)55)52-32(58)19-46-38(63)23(7)47-39(64)28(48-25(9)56)16-26-11-13-27(57)14-12-26/h11-14,20-24,28-31,35-37,55,57H,10,15-19H2,1-9H3,(H,46,63)(H,47,64)(H,48,56)(H,49,65)(H,50,68)(H,51,66)(H,52,58)(H,53,69)(H,54,67)(H,59,60)(H,61,62)(H,70,71)/t22-,23+,24-,28+,29+,30+,31+,35+,36+,37+/m1/s1
InChiKey: JAHHYWCKKNSXSR-VAIKXJNYSA-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	ribonucleotide reductase M1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania braziliensis	ribonucleoside-diphosphate reductase large chain, putative	Get druggable targets OG5_126839	All targets in OG5_126839
Wolbachia endosymbiont of Brugia malayi	ribonucleotide-diphosphate reductase subunit alpha	Get druggable targets OG5_126839	All targets in OG5_126839
Trypanosoma brucei	ribonucleoside-diphosphate reductase large chain	Get druggable targets OG5_126839	All targets in OG5_126839
Leishmania infantum	ribonucleoside-diphosphate reductase large chain, putative	Get druggable targets OG5_126839	All targets in OG5_126839
Cryptosporidium hominis	ribonucleoside-diphosphate reductase large chain (ribonucleotide reductase R1 subunit)	Get druggable targets OG5_126839	All targets in OG5_126839
Neospora caninum	ribonucleoside-diphosphate reductase, large subunit, putative	Get druggable targets OG5_126839	All targets in OG5_126839
Echinococcus multilocularis	ribonucleoside diphosphate reductase large	Get druggable targets OG5_126839	All targets in OG5_126839
Mycobacterium tuberculosis	Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase)	Get druggable targets OG5_126839	All targets in OG5_126839
Candida albicans	one of two likely ribonucleotide reductase large subunit genes similar to S. cerevisiae RNR1 (YER070W) and RNR3 (YIL066C)	Get druggable targets OG5_126839	All targets in OG5_126839
Treponema pallidum	ribonucleotide-diphosphate reductase subunit alpha	Get druggable targets OG5_126839	All targets in OG5_126839
Theileria parva	ribonucleotide-diphosphate reductase large subunit, putative	Get druggable targets OG5_126839	All targets in OG5_126839
Candida albicans	one of two likely ribonucleotide reductase large subunit genes similar to S. cerevisiae RNR1 (YER070W) and RNR3 (YIL066C)	Get druggable targets OG5_126839	All targets in OG5_126839
Schistosoma japonicum	ko:K00525 ribonucleoside-diphosphate reductase alpha chain [EC1.17.4.1A], putative	Get druggable targets OG5_126839	All targets in OG5_126839
Brugia malayi	ribonucleoside-diphosphate reductase large chain, putative	Get druggable targets OG5_126839	All targets in OG5_126839
Babesia bovis	ribonucleoside-diphosphate reductase large chain	Get druggable targets OG5_126839	All targets in OG5_126839
Trypanosoma congolense	ribonucleoside-diphosphate reductase large chain	Get druggable targets OG5_126839	All targets in OG5_126839
Plasmodium berghei	ribonucleoside-diphosphate reductase large subunit, putative	Get druggable targets OG5_126839	All targets in OG5_126839
Chlamydia trachomatis	ribonucleoside-diphosphate reductase subunit alpha	Get druggable targets OG5_126839	All targets in OG5_126839
Trichomonas vaginalis	ribonucleoside-diphosphate reductase alpha chain, putative	Get druggable targets OG5_126839	All targets in OG5_126839
Plasmodium vivax	ribonucleoside-diphosphate reductase large chain, putative	Get druggable targets OG5_126839	All targets in OG5_126839
Plasmodium knowlesi	ribonucleoside-diphosphate reductase large subunit, putative	Get druggable targets OG5_126839	All targets in OG5_126839
Candida albicans	one of two likely ribonucleotide reductase large subunit genes similar to S. cerevisiae RNR1 (YER070W) and RNR3 (YIL066C)	Get druggable targets OG5_126839	All targets in OG5_126839
Leishmania mexicana	ribonucleoside-diphosphate reductase large chain, putative	Get druggable targets OG5_126839	All targets in OG5_126839
Leishmania donovani	ribonucleoside-diphosphate reductase large chain, putative	Get druggable targets OG5_126839	All targets in OG5_126839
Mycobacterium ulcerans	ribonucleotide-diphosphate reductase subunit alpha	Get druggable targets OG5_126839	All targets in OG5_126839
Candida albicans	one of two likely ribonucleotide reductase large subunit genes similar to S. cerevisiae RNR1 (YER070W) and RNR3 (YIL066C)	Get druggable targets OG5_126839	All targets in OG5_126839
Echinococcus granulosus	ribonucleoside diphosphate reductase large	Get druggable targets OG5_126839	All targets in OG5_126839
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	Get druggable targets OG5_126839	All targets in OG5_126839
Mycobacterium leprae	RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN)	Get druggable targets OG5_126839	All targets in OG5_126839
Cryptosporidium parvum	ribonucleotide-diphosphate reductase large chain; RIR1; c-terminal PFL-like glycyl radical enzymes-like fold	Get druggable targets OG5_126839	All targets in OG5_126839
Trypanosoma congolense	ribonucleoside-diphosphate reductase large chain	Get druggable targets OG5_126839	All targets in OG5_126839
Trypanosoma brucei gambiense	ribonucleoside-diphosphate reductase large chain	Get druggable targets OG5_126839	All targets in OG5_126839
Toxoplasma gondii	ribonucleoside-diphosphate reductase large chain	Get druggable targets OG5_126839	All targets in OG5_126839
Schistosoma mansoni	ribonucleoside-diphosphate reductase alpha subunit	Get druggable targets OG5_126839	All targets in OG5_126839
Leishmania major	ribonucleoside-diphosphate reductase large chain, putative	Get druggable targets OG5_126839	All targets in OG5_126839
Plasmodium falciparum	ribonucleoside-diphosphate reductase large subunit, putative	Get druggable targets OG5_126839	All targets in OG5_126839
Loa Loa (eye worm)	ribonucleoside-diphosphate reductase large subunit	Get druggable targets OG5_126839	All targets in OG5_126839
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein)	Get druggable targets OG5_126839	All targets in OG5_126839
Plasmodium yoelii	ribonucleoside-diphosphate reductase large chain	Get druggable targets OG5_126839	All targets in OG5_126839

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
Schistosoma mansoni	glutamate receptor kainate	0.0106	0.5189	0.6348
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0072	0.211	0.211
Plasmodium vivax	histone deacetylase, putative	0.0119	0.6373	0.9641
Loa Loa (eye worm)	hypothetical protein	0.0095	0.4169	0.6307
Schistosoma mansoni	histone deacetylase	0.0095	0.4169	0.51
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0159	1	1
Schistosoma mansoni	glutamate receptor NMDA	0.0126	0.7015	0.8582
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0124	0.6839	0.6839
Echinococcus granulosus	glutamate receptor 2	0.0126	0.7015	0.7015
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0072	0.211	0.211
Brugia malayi	Histone deacetylase family protein	0.0119	0.6373	0.9641
Echinococcus granulosus	histone deacetylase 3	0.0095	0.4169	0.4169
Echinococcus granulosus	histone deacetylase 7	0.0119	0.6373	0.6373
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0072	0.211	0.211
Schistosoma mansoni	lipoxygenase	0.0124	0.6839	0.8367
Loa Loa (eye worm)	ribonucleoside-diphosphate reductase large subunit	0.0121	0.661	1
Trypanosoma brucei	histone deacetylase 1	0.0095	0.4169	0.6307
Schistosoma mansoni	ATP-binding cassette transporter	0.0106	0.5189	0.6348
Schistosoma mansoni	histone deacetylase	0.0095	0.4169	0.51
Brugia malayi	Glutamate receptor 1 precursor	0.0106	0.5189	0.785
Trypanosoma cruzi	histone deacetylase 1, putative	0.0095	0.4169	0.6307
Echinococcus granulosus	nmda type glutamate receptor	0.0114	0.5957	0.5957
Plasmodium falciparum	ribonucleoside-diphosphate reductase large subunit, putative	0.0121	0.661	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0124	0.6839	0.6839
Trypanosoma brucei	histone deacetylase 3	0.0119	0.6373	0.9641
Toxoplasma gondii	ribonucleoside-diphosphate reductase large chain	0.0121	0.661	1
Brugia malayi	Glutamate receptor 2 precursor	0.0106	0.5189	0.785
Loa Loa (eye worm)	histone deacetylase 1	0.0095	0.4169	0.6307
Treponema pallidum	ribonucleotide-diphosphate reductase subunit alpha	0.0121	0.661	1
Schistosoma mansoni	glutamate receptor kainate	0.0139	0.8174	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0126	0.7015	0.7015
Echinococcus granulosus	glutamate receptor 2	0.0087	0.3453	0.3453
Echinococcus multilocularis	histone deacetylase 6	0.0119	0.6373	0.6373
Loa Loa (eye worm)	hypothetical protein	0.007	0.1936	0.2929
Plasmodium falciparum	histone deacetylase, putative	0.0119	0.6373	0.9029
Echinococcus granulosus	histone deacetylase 6	0.0119	0.6373	0.6373
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0159	1	1
Echinococcus granulosus	histone deacetylase	0.0119	0.6373	0.6373
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0106	0.5189	0.5189
Trypanosoma brucei	histone deacetylase 4	0.0119	0.6373	0.9641
Echinococcus multilocularis	glutamate receptor 2	0.0126	0.7015	0.7015
Plasmodium vivax	histone deacetylase 1, putative	0.0095	0.4169	0.6307
Brugia malayi	Histone deacetylase 1	0.0095	0.4169	0.6307
Echinococcus multilocularis	ribonucleoside diphosphate reductase large	0.0121	0.661	0.661
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.0121	0.661	1
Echinococcus granulosus	histone deacetylase 1	0.0095	0.4169	0.4169
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0126	0.7015	0.7015
Echinococcus granulosus	ribonucleoside diphosphate reductase large	0.0121	0.661	0.661
Echinococcus multilocularis	histone deacetylase 6	0.0119	0.6373	0.6373
Schistosoma mansoni	histone deacetylase 4 5	0.0119	0.6373	0.7797
Schistosoma mansoni	histone deacetylase 4 5	0.0119	0.6373	0.7797
Brugia malayi	histone deacetylase 3 (HD3)	0.0095	0.4169	0.6307
Schistosoma mansoni	glutamate receptor NMDA	0.0106	0.5189	0.6348
Loa Loa (eye worm)	histone deacetylase 7A	0.0119	0.6373	0.9641
Brugia malayi	ribonucleoside-diphosphate reductase large chain, putative	0.0121	0.661	1
Chlamydia trachomatis	ribonucleoside-diphosphate reductase subunit alpha	0.0121	0.661	1
Echinococcus multilocularis	NMDA receptor	0.0072	0.211	0.211
Trichomonas vaginalis	ribonucleoside-diphosphate reductase alpha chain, putative	0.0102	0.4878	1
Toxoplasma gondii	histone deacetylase HDAC1	0.0119	0.6373	0.9641
Toxoplasma gondii	histone deacetylase HDAC3	0.0095	0.4169	0.6307
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0159	1	1
Schistosoma mansoni	histone deacetylase hda2	0.0125	0.6938	0.8489
Echinococcus multilocularis	glutamate receptor 2	0.0106	0.5189	0.5189
Echinococcus multilocularis	histone deacetylase 6	0.0125	0.6938	0.6938
Brugia malayi	histone deacetylase 1 (HD1)	0.0095	0.4169	0.6307
Schistosoma mansoni	glutamate receptor AMPA	0.0106	0.5189	0.6348
Leishmania major	histone deacetylase, putative	0.0119	0.6373	0.9029
Brugia malayi	Histone deacetylase family protein	0.0119	0.6373	0.9641
Echinococcus multilocularis	nmda type glutamate receptor	0.0114	0.5957	0.5957
Wolbachia endosymbiont of Brugia malayi	ribonucleotide-diphosphate reductase subunit alpha	0.0102	0.4878	0.5
Loa Loa (eye worm)	glutamate receptor 2	0.0106	0.5189	0.785
Echinococcus multilocularis	histone deacetylase 7	0.0119	0.6373	0.6373
Echinococcus multilocularis	histone deacetylase 3	0.0095	0.4169	0.4169
Echinococcus multilocularis	histone deacetylase	0.0119	0.6373	0.6373
Trypanosoma cruzi	histone deacetylase, putative	0.0119	0.6373	0.9641
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0049	0	0.5
Schistosoma mansoni	lipoxygenase	0.0087	0.3446	0.4216
Mycobacterium leprae	RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN)	0.0102	0.4878	0.5
Entamoeba histolytica	histone deacetylase, putative	0.0095	0.4169	0.5
Trypanosoma brucei	ribonucleoside-diphosphate reductase large chain	0.0121	0.661	1
Loa Loa (eye worm)	histone deacetylase 3	0.0095	0.4169	0.6307
Plasmodium falciparum	histone deacetylase 2	0.0119	0.6373	0.9029
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0106	0.5189	0.5189
Loa Loa (eye worm)	glutamate receptor 1	0.0106	0.5189	0.785
Echinococcus granulosus	histone deacetylase 6	0.0125	0.6938	0.6938
Echinococcus granulosus	histone deacetylase 6	0.0119	0.6373	0.6373
Trypanosoma cruzi	histone deacetylase, putative	0.0119	0.6373	0.9641
Mycobacterium ulcerans	ribonucleotide-diphosphate reductase subunit alpha	0.0102	0.4878	1
Toxoplasma gondii	histone deacetylase HDAC2	0.0095	0.4169	0.6307
Leishmania major	histone deacetylase, putative	0.0119	0.6373	0.9029
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0159	1	1
Schistosoma mansoni	ribonucleoside-diphosphate reductase alpha subunit	0.0121	0.661	0.8087
Echinococcus multilocularis	histone deacetylase 1	0.0095	0.4169	0.4169
Schistosoma mansoni	glutamate receptor kainate	0.0139	0.8174	1
Trypanosoma brucei	histone deacetylase, putative	0.0119	0.6373	0.9641
Trypanosoma cruzi	histone deacetylase, putative	0.0119	0.6373	0.9641
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein)	0.0102	0.4878	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2501	0.3784
Trypanosoma cruzi	histone deacetylase 1, putative	0.0095	0.4169	0.6307
Plasmodium vivax	ribonucleoside-diphosphate reductase large chain, putative	0.0121	0.661	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0147	0.8942	0.8942
Schistosoma mansoni	glutamate receptor AMPA	0.0106	0.5189	0.6348
Plasmodium vivax	histone deacetylase 2, putative	0.0119	0.6373	0.9641
Leishmania major	ribonucleoside-diphosphate reductase large chain, putative	0.0121	0.661	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0159	1	1
Giardia lamblia	Histone deacetylase	0.0095	0.4169	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0087	0.3453	0.3453
Loa Loa (eye worm)	histone deacetylase	0.0119	0.6373	0.9641

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8.7 uM	Inhibitory concentaration against HSV-1 ribonucleotide reductase R1 protein binding	ChEMBL.	1310120
IC50 (binding)	= 8.7 uM	Inhibitory concentaration against HSV-1 ribonucleotide reductase R1 protein binding	ChEMBL.	1310120
Inhibition (binding)	= 41 %	Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding relative to Ac-VZV R2-(298-306)	ChEMBL.	1310120
Inhibition (binding)	= 41 %	Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding relative to Ac-VZV R2-(298-306)	ChEMBL.	1310120

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: CHEMBL268576

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 402707