TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 635.683 | Formula: C29H37N3O11S
H donors: 4 H acceptors: 8 LogP: 1.12 Rotable bonds: 18
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(OC)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)NCc1ccccc1N1CCC(CC1)COC(=O)CCC(=O)O
InChi: 1S/C29H37N3O11S/c1-41-23-16-24(42-2)25(15-21(23)31-26(33)7-8-27(34)35)44(39,40)30-17-20-5-3-4-6-22(20)32-13-11-19(12-14-32)18-43-29(38)10-9-28(36)37/h3-6,15-16,19,30H,7-14,17-18H2,1-2H3,(H,31,33)(H,34,35)(H,36,37)
InChiKey: PRDHHOYRFMTLDT-UHFFFAOYSA-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
Escherichia coli	fused N-acetyl glucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyl transferase	Starlite/ChEMBL	References
Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)	Bifunctional protein GlmU	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium leprae	Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU	Get druggable targets OG5_131193	All targets in OG5_131193
Wolbachia endosymbiont of Brugia malayi	N-acetylglucosamine-1-phosphate uridyltransferase	Get druggable targets OG5_131193	All targets in OG5_131193
Mycobacterium ulcerans	bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase	Get druggable targets OG5_131193	All targets in OG5_131193
Mycobacterium tuberculosis	Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU	Get druggable targets OG5_131193	All targets in OG5_131193

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	0.0019	0	0.5
Brugia malayi	G-protein coupled receptor	0.0019	0	0.5
Loa Loa (eye worm)	melatonin receptor type 1A	0.0019	0	0.5
Echinococcus multilocularis	neuropeptide receptor	0.0322	0.2477	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0019	0	0.5
Brugia malayi	Dopamine receptor	0.0019	0	0.5
Mycobacterium tuberculosis	Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU	0.1243	1	1
Brugia malayi	Dopamine receptor protein 1	0.0019	0	0.5
Brugia malayi	larval opioid receptor	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Onchocerca volvulus		0.0019	0	0.5
Brugia malayi	G-protein coupled receptor	0.0019	0	0.5
Brugia malayi	neuropeptide F receptor	0.0019	0	0.5
Toxoplasma gondii	eukaryotic initiation factor-2B, gamma subunit, putative	0.0125	0.0871	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Brugia malayi	Serotonin receptor	0.0019	0	0.5
Brugia malayi	hypothetical protein	0.0019	0	0.5
Onchocerca volvulus		0.0019	0	0.5
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Echinococcus multilocularis	G protein coupled receptor 139	0.0322	0.2477	1
Brugia malayi	hypothetical protein	0.0019	0	0.5
Brugia malayi	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	neuropeptide F receptor	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	TYRA-2 protein	0.0019	0	0.5
Onchocerca volvulus		0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Onchocerca volvulus		0.0019	0	0.5
Brugia malayi	G protein-coupled receptor F59B2.13	0.0019	0	0.5
Brugia malayi	hypothetical protein	0.0019	0	0.5
Mycobacterium ulcerans	bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase	0.1243	1	1
Wolbachia endosymbiont of Brugia malayi	N-acetylglucosamine-1-phosphate uridyltransferase	0.1243	1	0.5
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0019	0	0.5
Onchocerca volvulus		0.0019	0	0.5
Brugia malayi	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Brugia malayi	Dopamine receptor protein 2	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Brugia malayi	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Onchocerca volvulus		0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Onchocerca volvulus		0.0019	0	0.5
Onchocerca volvulus		0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Onchocerca volvulus		0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Brugia malayi	hypothetical protein	0.0019	0	0.5
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Brugia malayi	RE15519p	0.0019	0	0.5
Onchocerca volvulus		0.0019	0	0.5
Brugia malayi	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0019	0	0.5
Onchocerca volvulus		0.0019	0	0.5
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0322	0.2477	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	G-protein coupled receptor	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Brugia malayi	putative neuropeptide receptor NPR1	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Onchocerca volvulus		0.0019	0	0.5
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0019	0	0.5
Onchocerca volvulus		0.0019	0	0.5
Brugia malayi	GnHR receptor homolog	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Brugia malayi	Melatonin receptor type 1A	0.0019	0	0.5
Onchocerca volvulus		0.0019	0	0.5
Brugia malayi	putative neuropeptide receptor	0.0019	0	0.5
Brugia malayi	G protein-coupled receptor	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Brugia malayi	follicle stimulating hormone receptor	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0019	0	0.5
Treponema pallidum	licC protein (licC)	0.0125	0.0871	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Onchocerca volvulus		0.0019	0	0.5
Brugia malayi	hypothetical protein	0.0019	0	0.5
Echinococcus granulosus	neuropeptide receptor	0.0322	0.2477	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	G-protein coupled receptor	0.0019	0	0.5
Onchocerca volvulus		0.0019	0	0.5
Brugia malayi	neuropeptide F receptor	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Brugia malayi	AKH receptor	0.0019	0	0.5
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Brugia malayi	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0019	0	0.5
Brugia malayi	ORL1-like opioid receptor	0.0019	0	0.5
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Brugia malayi	sulfakinin receptor protein	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0	0.5
Onchocerca volvulus		0.0019	0	0.5
Loa Loa (eye worm)	neuropeptide F receptor	0.0019	0	0.5
Brugia malayi	Serotonin receptor	0.0019	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.602	Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate	ChEMBL.	25544688
IC50 (binding)	= 0.25 uM	Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate	ChEMBL.	25544688
IC50 (binding)	= 0.5 uM	Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's method	ChEMBL.	22297115

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: CHEMBL1951184

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 1612753