TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 595.64 | Formula: C31H37N3O9
H donors: 6 H acceptors: 6 LogP: 1.35 Rotable bonds: 6
Rule of 5 violations (Lipinski): 3
SMILES: C=C1CC[C@]2([C@@]3([C@@H]1O)O[C@@]1([C@@]4([C@@]3(/N=N/c3ccccc3)O[C@@]([C@@]2(C)C1)(O)[C@@H]([C@]4(O)C(C)C)OC(=O)c1[nH]ccc1)C)O)O
InChi: 1S/C31H37N3O9/c1-17(2)28(39)23(41-22(36)20-12-9-15-32-20)30(40)24(4)16-27(38)25(28,5)31(43-30,34-33-19-10-7-6-8-11-19)29(42-27)21(35)18(3)13-14-26(24,29)37/h6-12,15,17,21,23,32,35,37-40H,3,13-14,16H2,1-2,4-5H3/b34-33+/t21-,23-,24+,25+,26+,27+,28-,29-,30+,31-/m1/s1
InChiKey: HKFWMHBUZDSWKY-DYOQBPELSA-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
Entamoeba histolytica	hypothetical protein	0.0073	0.2656	1
Schistosoma mansoni	transcription factor LCR-F1	0.0073	0.2656	0.3713
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0026	0.0543	0.0759
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0026	0.0543	0.0543
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0026	0.0543	0.0759
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.008	0.2974	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0026	0.0543	0.0759
Brugia malayi	photoreceptor-specific nuclear receptor	0.0026	0.0543	0.0543
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.1084	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0026	0.0543	0.0543
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0026	0.0543	0.0543
Schistosoma mansoni	loxhd1	0.002	0.0295	0.0413
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0026	0.0543	0.0543
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0236	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0026	0.0543	0.0759
Entamoeba histolytica	hypothetical protein	0.0073	0.2656	1
Brugia malayi	Probable ClpP-like protease	0.008	0.2974	0.2974
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0026	0.0543	0.0543
Schistosoma mansoni	retinoic acid receptor RXR	0.0026	0.0543	0.0759
Echinococcus granulosus	Rac GTPase activating protein 1	0.0075	0.276	0.3859
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0026	0.0543	0.0543
Brugia malayi	nuclear receptor NHR-88	0.0026	0.0543	0.0543
Schistosoma mansoni	hypothetical protein	0.0073	0.2656	0.3713
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0026	0.0543	0.0543
Brugia malayi	hypothetical protein	0.002	0.0295	0.0295
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0026	0.0543	0.0543
Schistosoma mansoni	thyroid hormone receptor	0.0026	0.0543	0.0759
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0026	0.0543	0.0543
Schistosoma mansoni	rab6-interacting	0.002	0.0295	0.0413
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0026	0.0543	0.0543
Schistosoma mansoni	inositol monophosphatase	0.0038	0.1084	0.1515
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0027	0.0626	0.1235
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0026	0.0543	0.0543
Giardia lamblia	Rho GAP, putative	0.0065	0.2299	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0026	0.0543	0.0759
Brugia malayi	hypothetical protein	0.0073	0.2656	0.2656
Schistosoma mansoni	peptidase Clp (S14 family)	0.008	0.2974	0.4157
Schistosoma mansoni	hypothetical protein	0.0173	0.7153	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0073	0.2656	0.3713
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.008	0.2974	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0026	0.0543	0.0759
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0026	0.0543	0.0759
Echinococcus multilocularis	ecdysone induced protein 78C	0.0026	0.0543	0.0759
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0034	0.0907	0.1194
Echinococcus granulosus	ecdysone induced protein 78C	0.0026	0.0543	0.0759
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.1084	0.5
Schistosoma mansoni	hypothetical protein	0.002	0.0295	0.0413
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0026	0.0543	0.0759
Schistosoma mansoni	coup transcription factor	0.0026	0.0543	0.0759
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0026	0.0543	0.0759
Loa Loa (eye worm)	hypothetical protein	0.0075	0.276	0.276
Brugia malayi	RhoGAP domain containing protein	0.0065	0.2299	0.2299
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.008	0.2974	1
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.1084	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0026	0.0543	0.0759
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0026	0.0543	0.0759
Schistosoma mansoni	hypothetical protein	0.0173	0.7153	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0026	0.0543	0.0759
Onchocerca volvulus	Protein ultraspiracle homolog	0.0026	0.0543	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0543	0.0543
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.008	0.2974	0.5
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.008	0.2974	0.5
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.008	0.2974	1
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0075	0.276	0.3859
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0543	0.0543
Schistosoma mansoni	RAR-like nuclear receptor	0.0026	0.0543	0.0759
Echinococcus granulosus	Polycystic kidney disease protein	0.002	0.0295	0.0413
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.008	0.2974	0.4157
Echinococcus multilocularis	inositol monophosphatase 1	0.0038	0.1084	0.1515
Loa Loa (eye worm)	inositol-1	0.0038	0.1084	0.1084
Brugia malayi	Doublecortin family protein	0.002	0.0295	0.0295
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.012	0.4794	0.6702
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0026	0.0543	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0543	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0543	0.0543
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0026	0.0543	0.0543
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0026	0.0543	0.0543
Echinococcus multilocularis	Polycystic kidney disease protein	0.002	0.0295	0.0413
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0073	0.2656	0.3713
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0026	0.0543	0.0759
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0026	0.0543	0.0759
Schistosoma mansoni	nuclear hormone receptor	0.0026	0.0543	0.0759
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0026	0.0543	0.0759
Schistosoma mansoni	polycystin 1-related	0.002	0.0295	0.0413
Echinococcus multilocularis	lipoxygenase domain containing protein	0.002	0.0295	0.0413
Brugia malayi	nuclear hormone receptor	0.0026	0.0543	0.0543
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0026	0.0543	0.0543
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0027	0.0626	0.1235
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0026	0.0543	0.0759
Loa Loa (eye worm)	hypothetical protein	0.002	0.0295	0.0295
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0026	0.0543	0.0759
Loa Loa (eye worm)	hypothetical protein	0.0065	0.2299	0.2299
Entamoeba histolytica	hypothetical protein	0.0073	0.2656	1
Brugia malayi	ecdysteroid receptor	0.0026	0.0543	0.0543
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0026	0.0543	0.0759
Loa Loa (eye worm)	steroid hormone receptor	0.0026	0.0543	0.0543
Loa Loa (eye worm)	doublecortin family protein	0.002	0.0295	0.0295
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0038	0.1084	0.1949
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.1084	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0543	0.0543
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0052	0.174	1
Echinococcus multilocularis	FTZ F1 alpha	0.0026	0.0543	0.0759
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0026	0.0543	0.0543
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0026	0.0543	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0543	0.0543
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0052	0.174	0.4744
Brugia malayi	Nuclear hormone receptor-like 1	0.0026	0.0543	0.0543
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0026	0.0543	0.0543
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0052	0.174	1
Echinococcus granulosus	geminin	0.0173	0.7153	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.008	0.2974	1
Brugia malayi	RhoGAP domain containing protein	0.0075	0.276	0.276
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0026	0.0543	0.0759
Echinococcus granulosus	lipoxygenase domain containing protein	0.002	0.0295	0.0413
Loa Loa (eye worm)	hypothetical protein	0.002	0.0295	0.0295
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.012	0.4794	0.6702
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0543	0.0543
Schistosoma mansoni	inositol monophosphatase	0.0038	0.1084	0.1515
Schistosoma mansoni	rab6-interacting	0.002	0.0295	0.0413
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.008	0.2974	0.4157
Schistosoma mansoni	rac gtpase activating protein	0.0075	0.276	0.3859
Echinococcus granulosus	inositol monophosphatase 1	0.0038	0.1084	0.1515
Echinococcus granulosus	RUN	0.002	0.0295	0.0413
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0026	0.0543	0.0543
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0052	0.174	0.2432
Brugia malayi	steroid hormone receptor	0.0026	0.0543	0.0543
Schistosoma mansoni	thyroid hormone receptor	0.0026	0.0543	0.0759
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0026	0.0543	0.0759
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.008	0.2974	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0026	0.0543	0.0759
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.008	0.2974	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0026	0.0543	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.1084	0.5
Entamoeba histolytica	hypothetical protein	0.0073	0.2656	1
Schistosoma mansoni	lipoxygenase	0.0084	0.3168	0.443
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0543	0.0543
Brugia malayi	Inositol-1	0.0038	0.1084	0.1084
Schistosoma mansoni	lipoxygenase	0.012	0.4794	0.6702
Loa Loa (eye worm)	hypothetical protein	0.008	0.2974	0.2974
Echinococcus multilocularis	geminin	0.0173	0.7153	1
Trichomonas vaginalis	inositol monophosphatase, putative	0.0038	0.1084	0.5
Brugia malayi	hypothetical protein	0.002	0.0295	0.0295
Onchocerca volvulus		0.0026	0.0543	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.1084	0.5
Echinococcus granulosus	lipoxygenase domain containing protein	0.002	0.0295	0.0413
Echinococcus multilocularis	lipoxygenase domain containing protein	0.002	0.0295	0.0413
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0026	0.0543	0.0543
Echinococcus granulosus	peptidase Clp S14 family	0.0052	0.174	0.2432
Echinococcus multilocularis	RUN	0.002	0.0295	0.0413
Brugia malayi	Steroid receptor seven-up type 2	0.0026	0.0543	0.0543
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.008	0.2974	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.008	0.2974	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0026	0.0543	0.0759
Onchocerca volvulus	Bile acid receptor homolog	0.0026	0.0543	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ratio (binding)	= 4.7	Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 2 hr by competitive inhibition assay relative to ryanodine	ChEMBL.	8387597
Ratio (binding)	= 6.3	Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 1 hr by competitive inhibition assay in presence of ATP relative to ryanodine	ChEMBL.	8387597

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: CHEMBL2273079

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 1806839