TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 507.53 | Formula: C25H33NO10
H donors: 7 H acceptors: 7 LogP: -1.73 Rotable bonds: 4
Rule of 5 violations (Lipinski): 3
SMILES: O=C(c1[nH]ccc1)O[C@H]1[C@@]2(O)[C@@]3(C)C[C@]4([C@@]([C@@]1(O)C(C)C)([C@]2(O)[C@@]1([C@]3(O)CCC2([C@H]1O)OC2)O4)C)O
InChi: 1S/C25H33NO10/c1-12(2)22(31)16(35-14(27)13-6-5-9-26-13)23(32)17(3)10-21(30)18(22,4)25(23,33)24(36-21)15(28)19(11-34-19)7-8-20(17,24)29/h5-6,9,12,15-16,26,28-33H,7-8,10-11H2,1-4H3/t15-,16-,17+,18+,19?,20+,21+,22-,23-,24-,25-/m1/s1
InChiKey: BLFWHBSHUQXUKD-HKIOEROGSA-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
Oryctolagus cuniculus	Ryanodine receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	ryanodine receptor 44f	Get druggable targets OG5_129275	All targets in OG5_129275
Schistosoma japonicum	ko:K04963 ryanodine receptor 3 (brain), putative	Get druggable targets OG5_129275	All targets in OG5_129275
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129275	All targets in OG5_129275
Echinococcus granulosus	ryanodine receptor 44f	Get druggable targets OG5_129275	All targets in OG5_129275
Schistosoma mansoni	ryanodine receptor related	Get druggable targets OG5_129275	All targets in OG5_129275
Brugia malayi	Ryanodine Receptor TM 4-6 family protein	Get druggable targets OG5_129275	All targets in OG5_129275
Schistosoma japonicum	ko:K05327 ryanodine receptor, invertebrate, putative	Get druggable targets OG5_129275	All targets in OG5_129275
Echinococcus granulosus	ryanodine receptor 44f	Get druggable targets OG5_129275	All targets in OG5_129275
Schistosoma japonicum	Ryanodine receptor 3, putative	Get druggable targets OG5_129275	All targets in OG5_129275
Loa Loa (eye worm)	ryanodine receptor	Get druggable targets OG5_129275	All targets in OG5_129275
Echinococcus multilocularis	ryanodine receptor 44f	Get druggable targets OG5_129275	All targets in OG5_129275
Loa Loa (eye worm)	ryanodine receptor	Get druggable targets OG5_129275	All targets in OG5_129275

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
Echinococcus multilocularis	carbonic anhydrase II	0.016	0.1429	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.0354	0.0371
Brugia malayi	FAD binding domain containing protein	0.0054	0.023	0.0242
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0054	0.023	0.1612
Plasmodium falciparum	cysteine repeat modular protein 1	0.0055	0.024	0.0399
Echinococcus granulosus	enteropeptidase	0.0065	0.0354	0.2474
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0421	0.4349	0.4563
Echinococcus granulosus	tissue type plasminogen activator	0.0055	0.024	0.168
Loa Loa (eye worm)	ryanodine receptor	0.0069	0.0401	0.042
Echinococcus multilocularis	carbonic anhydrase	0.0075	0.0474	0.3318
Echinococcus granulosus	Mastin	0.0065	0.0354	0.2474
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.016	0.1429	0.1499
Leishmania major	carbonic anhydrase-like protein	0.016	0.1429	1
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.088	0.95	1
Schistosoma mansoni	hypothetical protein	0.0065	0.0354	0.0371
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0054	0.023	0.1612
Schistosoma mansoni	carbonic anhydrase-related	0.0075	0.0474	0.0497
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0883	0.9531	1
Echinococcus multilocularis	ryanodine receptor 44f	0.0116	0.0934	0.6538
Echinococcus granulosus	carbonic anhydrase	0.0075	0.0474	0.3318
Trypanosoma brucei	inositol 1,4,5-trisphosphate receptor	0.0066	0.0374	0.1197
Echinococcus granulosus	glycoprotein Antigen 5	0.0065	0.0354	0.2474
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0075	0.0474	0.0497
Echinococcus multilocularis	tissue type plasminogen activator	0.0055	0.024	0.168
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0354	0.0371
Mycobacterium ulcerans	hypothetical protein	0.0065	0.0354	0.0228
Trichomonas vaginalis	conserved hypothetical protein	0.0924	1	1
Leishmania major	hypothetical protein, conserved	0.0055	0.024	0.0859
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.016	0.1429	1
Brugia malayi	Trypsin-like protease protein 5	0.0065	0.0354	0.0371
Echinococcus granulosus	carbonic anhydrase II	0.016	0.1429	1
Schistosoma mansoni	carbonic anhydrase-related	0.0075	0.0474	0.0497
Echinococcus multilocularis	glycoprotein Antigen 5	0.0065	0.0354	0.2474
Echinococcus granulosus	transmembrane protease serine 3	0.0065	0.0354	0.2474
Chlamydia trachomatis	sulfite reductase	0.0033	0	0.5
Brugia malayi	Trypsin family protein	0.0065	0.0354	0.0371
Echinococcus multilocularis	transmembrane protease serine 3	0.0065	0.0354	0.2474
Echinococcus granulosus	carbonic anhydrase	0.0075	0.0474	0.3318
Schistosoma mansoni	carbonic anhydrase	0.0075	0.0474	0.0497
Schistosoma mansoni	cytochrome P450 reductase	0.0054	0.023	0.0242
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0354	0.0371
Loa Loa (eye worm)	trypsin family protein	0.0065	0.0354	0.0371
Trichomonas vaginalis	conserved hypothetical protein	0.0924	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.0354	0.0371
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.0354	0.0371
Loa Loa (eye worm)	hypothetical protein	0.0883	0.9531	1
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0065	0.0354	0.2474
Echinococcus multilocularis	carbonic anhydrase	0.0075	0.0474	0.3318
Entamoeba histolytica	carbonic anhydrase, putative	0.0045	0.0128	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0883	0.9531	1
Loa Loa (eye worm)	hypothetical protein	0.0883	0.9531	1
Onchocerca volvulus		0.0065	0.0354	0.0122
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0065	0.0354	0.2474
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.0354	0.0371
Onchocerca volvulus		0.0065	0.0354	0.0122
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0005	0.0006
Leishmania major	p450 reductase, putative	0.0054	0.023	0.0784
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0258	0.2522	0.0669
Schistosoma mansoni	inositol 145-trisphosphate receptor	0.0056	0.026	0.0273
Echinococcus granulosus	carbonic anhydrase	0.0075	0.0474	0.3318
Echinococcus granulosus	ryanodine receptor 44f	0.0116	0.0934	0.6538
Schistosoma mansoni	carbonic anhydrase-related	0.0075	0.0474	0.0497
Schistosoma mansoni	hypothetical protein	0.0065	0.0354	0.0371
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.016	0.1429	0.1499
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.016	0.1429	1
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0065	0.0354	0.2474
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0075	0.0474	0.0497
Loa Loa (eye worm)	hypothetical protein	0.041	0.4224	0.4432
Brugia malayi	Trypsin family protein	0.0065	0.0354	0.0371
Schistosoma mansoni	carbonic anhydrase	0.0045	0.0128	0.0135
Onchocerca volvulus		0.0883	0.9531	1
Echinococcus multilocularis	ryanodine receptor 44f	0.0149	0.1303	0.9116
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0065	0.0354	0.0371
Brugia malayi	Kringle domain containing protein	0.0055	0.024	0.0252
Loa Loa (eye worm)	ryanodine receptor	0.0043	0.0116	0.0122
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0065	0.0354	0.0371
Brugia malayi	hypothetical protein	0.0065	0.0354	0.0371
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0054	0.023	0.0103
Leishmania major	hypothetical protein, conserved	0.0045	0.0135	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0421	0.4349	0.4563
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0055	0.024	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0065	0.0354	0.0371
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0075	0.0474	0.0497
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0065	0.0354	0.0371
Echinococcus granulosus	ryanodine receptor 44f	0.0149	0.1303	0.9116
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.0354	0.0371
Loa Loa (eye worm)	hypothetical protein	0.0055	0.024	0.0252
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.0354	0.0371
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0065	0.0354	0.0371
Giardia lamblia	Nitric oxide synthase, inducible	0.0048	0.0162	0.5
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0075	0.0474	0.0497
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0934	0.098
Onchocerca volvulus	Putative sulfate transporter	0.0185	0.1701	0.1572
Onchocerca volvulus		0.0065	0.0354	0.0122
Echinococcus multilocularis	enteropeptidase	0.0065	0.0354	0.2474
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0474	0.0497
Brugia malayi	Ryanodine Receptor TM 4-6 family protein	0.0184	0.1696	0.178
Plasmodium falciparum	carbonic anhydrase	0.0075	0.0474	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.023	0.0242
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0075	0.0474	0.0497
Giardia lamblia	Hypothetical protein	0.0048	0.0162	0.5
Trichomonas vaginalis	sulfite reductase, putative	0.0054	0.023	0.007
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.016	0.1429	0.1499
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0354	0.0371
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.0354	0.0371
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.0354	0.0371
Trypanosoma brucei	carbonic anhydrase-like protein	0.016	0.1429	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.0354	0.0371
Schistosoma mansoni	hypothetical protein	0.0045	0.0138	0.0145
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0054	0.023	0.0784
Brugia malayi	Trypsin family protein	0.0065	0.0354	0.0371
Onchocerca volvulus		0.0185	0.1701	0.1572
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0065	0.0354	0.0371
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.0354	0.0371
Brugia malayi	cation channel family protein	0.0079	0.0512	0.0538
Schistosoma mansoni	ryanodine receptor related	0.0184	0.1696	0.178
Onchocerca volvulus		0.0065	0.0354	0.0122
Brugia malayi	Protein kinase domain containing protein	0.0055	0.024	0.0252
Brugia malayi	flavodoxin family protein	0.0054	0.023	0.0242
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.016	0.1429	0.1499
Toxoplasma gondii	hypothetical protein	0.0075	0.0474	1
Trypanosoma cruzi	inositol 1,4,5-trisphosphate receptor, putative	0.0066	0.0374	0.1197
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0354	0.0371
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0474	0.0497
Schistosoma mansoni	hypothetical protein	0.0055	0.024	0.0252
Schistosoma mansoni	cercarial elastase (S01 family)	0.0065	0.0354	0.0371
Loa Loa (eye worm)	carbonic anhydrase 3	0.016	0.1429	0.1499
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0054	0.023	0.8754
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0474	0.0497
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0054	0.023	0.1612
Trypanosoma cruzi	hypothetical protein, conserved	0.0055	0.024	0.0081
Loa Loa (eye worm)	TK/ROR protein kinase	0.0055	0.024	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0354	0.0371
Echinococcus multilocularis	carbonic anhydrase	0.0075	0.0474	0.3318
Echinococcus multilocularis	Mastin	0.0065	0.0354	0.2474
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0075	0.0474	0.0497
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0054	0.023	0.1612
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.016	0.1429	0.1499
Onchocerca volvulus		0.0065	0.0354	0.0122
Onchocerca volvulus		0.0818	0.8806	0.9219
Leishmania major	cytochrome P450 reductase, putative	0.0048	0.0162	0.0257
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0065	0.0354	0.0371
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0065	0.0354	0.2474
Schistosoma mansoni	hypothetical protein	0.0075	0.0474	0.0497
Mycobacterium leprae	Probable transmembrane transport protein	0.0213	0.2022	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0022	0.0023
Brugia malayi	Trypsin family protein	0.0883	0.9531	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0054	0.023	0.0242

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.14 uM	Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay	ChEMBL.	2435905
LD50 (ADMET)	= 1.5 mg kg-1	Toxicity in ip dosed Mus musculus Swiss-Webster (mouse) assessed as mortality measured after 24 hr	ChEMBL.	2435905

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: CHEMBL2273041

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 1798644