TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 452.538 | Formula: C24H36O8
H donors: 3 H acceptors: 5 LogP: 0.83 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(=O)C)[C@]1(C([C@]3(C)O)[C@H]3[C@@H](C1(C)C)O3)O)C[C@@]2(C)O
InChi: 1S/C24H36O8/c1-11(25)30-15-9-23-10-21(5,27)13(18(23)31-12(2)26)7-8-14(23)22(6,28)17-16-19(32-16)20(3,4)24(15,17)29/h13-19,27-29H,7-10H2,1-6H3/t13-,14+,15-,16+,17?,18-,19+,21-,22-,23+,24-/m1/s1
InChiKey: BQXZYRJBFJGDSL-CYAKPIJTSA-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	survival of motor neuron 2, centromeric	Starlite/ChEMBL	No references
Homo sapiens	ubiquitin specific peptidase 1	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus	Peroxidasin homolog	0.0222	0.684	1
Loa Loa (eye worm)	hypothetical protein	0.0222	0.684	0.684
Schistosoma mansoni	septate junction protein	0.0072	0.068	0.068
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0222	0.684	0.684
Schistosoma mansoni	notch	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0222	0.684	0.684
Echinococcus multilocularis	epidermal growth factor receptor	0.0161	0.4327	0.4327
Schistosoma mansoni	tyrosine kinase	0.0161	0.4327	0.4327
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Loa Loa (eye worm)	animal heme peroxidase	0.0222	0.684	0.684
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0222	0.684	0.684
Onchocerca volvulus	Slit protein homolog	0.0072	0.068	0.0829
Brugia malayi	Cadherin domain containing protein	0.0072	0.068	0.068
Onchocerca volvulus		0.0072	0.068	0.0829
Brugia malayi	Animal haem peroxidase family protein	0.0222	0.684	0.684
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Brugia malayi	EGF-like domain containing protein	0.0072	0.068	0.068
Echinococcus multilocularis	neurogenic locus notch protein	0.0072	0.068	0.068
Echinococcus granulosus	peroxidasin	0.0222	0.684	0.684
Brugia malayi	Animal haem peroxidase family protein	0.0222	0.684	0.684
Loa Loa (eye worm)	animal heme peroxidase	0.0222	0.684	0.684
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0072	0.068	0.068
Onchocerca volvulus		0.0222	0.684	1
Giardia lamblia	High cysteine protein	0.0072	0.068	0.5
Brugia malayi	hypothetical protein	0.0222	0.684	0.684
Loa Loa (eye worm)	hypothetical protein	0.0222	0.684	0.684
Schistosoma mansoni	hypothetical protein	0.0072	0.068	0.068
Schistosoma mansoni	hypothetical protein	0.0072	0.068	0.068
Echinococcus granulosus	neurogenic locus notch protein 4	0.0072	0.068	0.068
Loa Loa (eye worm)	Notch2	0.0072	0.068	0.068
Brugia malayi	Animal haem peroxidase family protein	0.0222	0.684	0.684
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Echinococcus granulosus	insulin receptor	0.0096	0.1657	0.1657
Brugia malayi	EGF-like domain containing protein	0.0072	0.068	0.068
Echinococcus granulosus	neurogenic locus notch protein	0.0072	0.068	0.068
Schistosoma mansoni	tyrosine kinase	0.0096	0.1657	0.1657
Loa Loa (eye worm)	blistered cuticle protein 3	0.0222	0.684	0.684
Schistosoma mansoni	hypothetical protein	0.0058	0.0123	0.0123
Onchocerca volvulus	Dual oxidase homolog	0.0222	0.684	1
Echinococcus multilocularis	protein jagged 1	0.0072	0.068	0.068
Schistosoma mansoni	hypothetical protein	0.0072	0.068	0.068
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	0.9426	0.9426
Echinococcus multilocularis	slit 2 protein	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Echinococcus multilocularis	fibropellin Ia	0.0072	0.068	0.068
Onchocerca volvulus		0.0072	0.068	0.0829
Schistosoma mansoni	tyrosine kinase	0.0159	0.4257	0.4257
Onchocerca volvulus	Peroxidase homolog	0.0222	0.684	1
Onchocerca volvulus		0.0072	0.068	0.0829
Echinococcus multilocularis	neurogenic locus protein delta	0.0072	0.068	0.068
Echinococcus multilocularis	protein jagged 1	0.0072	0.068	0.068
Onchocerca volvulus		0.0222	0.684	1
Onchocerca volvulus	Putative cubilin	0.0072	0.068	0.0829
Schistosoma mansoni	cell polarity protein	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Brugia malayi	EGF-like domain containing protein	0.0072	0.068	0.068
Schistosoma mansoni	tyrosine kinase	0.0096	0.1657	0.1657
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0072	0.068	0.068
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0096	0.1657	0.1657
Echinococcus granulosus	slit 2 protein	0.0072	0.068	0.068
Schistosoma mansoni	hypothetical protein	0.0072	0.068	0.068
Echinococcus granulosus	protein jagged 2	0.0072	0.068	0.068
Schistosoma mansoni	peroxidasin	0.0222	0.684	0.684
Schistosoma mansoni	hypothetical protein	0.0072	0.068	0.068
Onchocerca volvulus		0.0222	0.684	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0222	0.684	0.684
Echinococcus granulosus	protein jagged 1	0.0072	0.068	0.068
Echinococcus multilocularis	neurogenic locus protein delta	0.0072	0.068	0.068
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0072	0.068	0.0829
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Schistosoma mansoni	notch	0.0072	0.068	0.068
Echinococcus granulosus	neurogenic locus protein delta	0.0072	0.068	0.068
Echinococcus multilocularis	muscleblind protein 1	0.018	0.5122	0.5122
Echinococcus multilocularis	neurogenic locus notch protein	0.0072	0.068	0.068
Brugia malayi	Animal haem peroxidase family protein	0.0222	0.684	0.684
Loa Loa (eye worm)	hypothetical protein	0.0222	0.684	0.684
Brugia malayi	hypothetical protein	0.0286	0.9426	0.9426
Echinococcus granulosus	neurogenic locus notch protein	0.0072	0.068	0.068
Echinococcus granulosus	protein jagged 2	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0222	0.684	0.684
Loa Loa (eye worm)	animal heme peroxidase	0.0222	0.684	0.684
Schistosoma mansoni	tyrosine kinase	0.0161	0.4327	0.4327
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.018	0.5122	0.5122
Brugia malayi	Calcium binding EGF domain containing protein	0.0072	0.068	0.068
Loa Loa (eye worm)	notch protein	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0286	0.9426	0.9426
Schistosoma mansoni	tyrosine kinase	0.0159	0.4257	0.4257
Schistosoma mansoni	slit	0.0072	0.068	0.068
Onchocerca volvulus		0.0072	0.068	0.0829
Loa Loa (eye worm)	hypothetical protein	0.0222	0.684	0.684
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Brugia malayi	Muscleblind-like protein	0.018	0.5122	0.5122
Loa Loa (eye worm)	TK/INSR protein kinase	0.0096	0.1657	0.1657
Schistosoma mansoni	hypothetical protein	0.0072	0.068	0.068
Brugia malayi	Calcium binding EGF domain containing protein	0.0072	0.068	0.068
Onchocerca volvulus	Neurogenic locus notch homolog	0.0072	0.068	0.0829
Loa Loa (eye worm)	hypothetical protein	0.0222	0.684	0.684
Schistosoma mansoni	survival motor neuron protein	0.0058	0.0123	0.0123
Loa Loa (eye worm)	animal heme peroxidase	0.0222	0.684	0.684
Onchocerca volvulus	Peroxidasin homolog	0.0222	0.684	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.0123	0.0123
Echinococcus granulosus	muscleblind protein	0.018	0.5122	0.5122
Echinococcus granulosus	delta-like protein 1	0.0072	0.068	0.068
Schistosoma mansoni	notch	0.0072	0.068	0.068
Echinococcus granulosus	epidermal growth factor receptor	0.0161	0.4327	0.4327
Schistosoma mansoni	notch	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0222	0.684	0.684
Echinococcus granulosus	protein jagged 1	0.0072	0.068	0.068
Brugia malayi	Calcium binding EGF domain containing protein	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0222	0.684	0.684
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Schistosoma mansoni	notch	0.0072	0.068	0.068
Brugia malayi	EGF-like domain containing protein	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0222	0.684	0.684
Echinococcus multilocularis	protein jagged 2	0.0072	0.068	0.068
Brugia malayi	Animal haem peroxidase family protein	0.0222	0.684	0.684
Echinococcus multilocularis	insulin receptor	0.0096	0.1657	0.1657
Onchocerca volvulus	Chorion peroxidase homolog	0.0222	0.684	1
Brugia malayi	Protein kinase domain containing protein	0.0096	0.1657	0.1657
Brugia malayi	EGF-like domain containing protein	0.0072	0.068	0.068
Brugia malayi	Peroxidasin	0.0222	0.684	0.684
Echinococcus multilocularis		0.0093	0.1534	0.1534
Brugia malayi	Muscle positioning protein 4	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Brugia malayi	EGF-like domain containing protein	0.0072	0.068	0.068
Schistosoma mansoni	peroxidasin	0.0222	0.684	0.684
Echinococcus multilocularis	muscleblind protein	0.018	0.5122	0.5122
Echinococcus granulosus	survival motor neuron protein 1	0.0286	0.9426	0.9426
Loa Loa (eye worm)	hypothetical protein	0.018	0.5122	0.5122
Schistosoma mansoni	hypothetical protein	0.0072	0.068	0.068
Echinococcus granulosus	neural cadherin	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Brugia malayi	Blistered cuticle protein 3	0.0222	0.684	0.684
Brugia malayi	GCC2 and GCC3 family protein	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0222	0.684	0.684
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Brugia malayi	Delta serrate ligand family protein	0.0072	0.068	0.068
Schistosoma mansoni	laminin gamma-3 chain	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Echinococcus multilocularis	neural cadherin	0.0072	0.068	0.068
Echinococcus granulosus	fibropellin Ia	0.0072	0.068	0.068
Echinococcus multilocularis	notch	0.0072	0.068	0.068
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0096	0.1657	0.1657
Brugia malayi	notch-like transmembrane receptor	0.0072	0.068	0.068
Loa Loa (eye worm)	hypothetical protein	0.0072	0.068	0.068
Onchocerca volvulus	Peroxidase homolog	0.0222	0.684	1
Onchocerca volvulus		0.0072	0.068	0.0829
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0072	0.068	0.068
Echinococcus granulosus	notch	0.0072	0.068	0.068
Echinococcus multilocularis	peroxidasin	0.0222	0.684	0.684
Schistosoma mansoni	notch	0.0072	0.068	0.068
Schistosoma mansoni	tyrosine kinase	0.0159	0.4257	0.4257
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0161	0.4327	0.4327
Brugia malayi	Cadherin domain containing protein	0.0072	0.068	0.068
Brugia malayi	EGF-like domain containing protein	0.0072	0.068	0.068
Toxoplasma gondii	EGF family domain-containing protein	0.0072	0.068	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.0119 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.0795 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	8.9125 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

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: CHEMBL1463056

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 1314346