TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 378.338 | Formula: C19H14N4O5
H donors: 3 H acceptors: 6 LogP: 2.88 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])O)Nc1ccc(cc1)NC(=O)c1ccccn1
InChi: 1S/C19H14N4O5/c24-17-9-4-12(11-16(17)23(27)28)18(25)21-13-5-7-14(8-6-13)22-19(26)15-3-1-2-10-20-15/h1-11,24H,(H,21,25)(H,22,26)
InChiKey: QFXQBOSIGGGQEW-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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU	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
Wolbachia endosymbiont of Brugia malayi	N-acetylglucosamine-1-phosphate uridyltransferase	Get druggable targets OG5_131193	All targets in OG5_131193
Mycobacterium leprae	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	0.0097	0.0407	0.0783
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0979	1	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Schistosoma mansoni	amine GPCR	0.0273	0.2326	0.44
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Wolbachia endosymbiont of Brugia malayi	N-acetylglucosamine-1-phosphate uridyltransferase	0.0684	0.6795	0.5
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Echinococcus multilocularis	allatostatin A receptor	0.0245	0.2022	0.1683
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Brugia malayi	amidase	0.0109	0.0533	0.0366
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0227	0.1818	0.3235
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0037	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Echinococcus multilocularis	serotonin receptor	0.0227	0.1818	0.1471
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0498	0.4768	0.4545
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0161	0.1102	0.2119
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0412	0.3833	1
Mycobacterium ulcerans	bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase	0.0684	0.6795	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0109	0.0533	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Schistosoma mansoni	fatty-acid amide hydrolase	0.0109	0.0533	0.0288
Echinococcus granulosus	small conductance calcium activated potassium	0.0185	0.1367	0.1
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0109	0.0533	0.0131
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.0412	0.3833	0.3571
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Loa Loa (eye worm)	serotonin transporter b	0.0161	0.1102	0.2119
Echinococcus granulosus	tachykinin peptides receptor 99D	0.0412	0.3833	0.3571
Brugia malayi	Protein C20orf22	0.0164	0.1131	0.2113
Loa Loa (eye worm)	hypothetical protein	0.0227	0.1818	0.3494
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0097	0.0407	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0533	0.1024
Mycobacterium leprae	Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU	0.0684	0.6795	0.5
Mycobacterium tuberculosis	Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU	0.0684	0.6795	1
Schistosoma mansoni	calcium-activated potassium channel	0.012	0.0652	0.0561
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0097	0.0407	0.0783
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0097	0.0407	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Echinococcus granulosus	allatostatin A receptor	0.0245	0.2022	0.1683
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1084	0.2082
Echinococcus multilocularis	monoacylglycerol lipase abhd12	0.0164	0.1131	0.0755
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0412	0.3833	0.7857
Loa Loa (eye worm)	hypothetical protein	0.0412	0.3833	0.7366
Echinococcus multilocularis	small conductance calcium activated potassium	0.0185	0.1367	0.1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Schistosoma mansoni	neuropeptide receptor	0.026	0.2184	0.4074
Loa Loa (eye worm)	hypothetical protein	0.0164	0.1131	0.2174
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0161	0.1102	0.2029
Loa Loa (eye worm)	hypothetical protein	0.0227	0.1818	0.3494
Echinococcus multilocularis	neuropeptide receptor	0.026	0.2184	0.1852
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0323	0.2867	0.551
Schistosoma mansoni	hypothetical protein	0.0185	0.1367	0.22
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0097	0.0407	0.0783
Schistosoma mansoni	amidase	0.0109	0.0533	0.0288
Schistosoma mansoni	sodium/chloride dependent transporter	0.0161	0.1102	0.1594
Loa Loa (eye worm)	TYRA-2 protein	0.0097	0.0407	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Schistosoma mansoni	calcium-activated potassium channel	0.0185	0.1367	0.22
Echinococcus granulosus	neuropeptide receptor	0.026	0.2184	0.1852
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0097	0.0407	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0538	0.5204	1
Loa Loa (eye worm)	hypothetical protein	0.0164	0.1131	0.2174
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Echinococcus granulosus	monoacylglycerol lipase abhd12	0.0164	0.1131	0.0755
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0109	0.0533	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Onchocerca volvulus		0.0159	0.1084	0.4188
Brugia malayi	hypothetical protein	0.0323	0.2867	0.7179
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Brugia malayi	sulfakinin receptor protein	0.0323	0.2867	0.7179
Loa Loa (eye worm)	hypothetical protein	0.0245	0.2022	0.3886
Onchocerca volvulus		0.0159	0.1084	0.4188
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0161	0.1102	0.2119
Echinococcus multilocularis	G protein coupled receptor 139	0.026	0.2184	0.1852
Toxoplasma gondii	eukaryotic initiation factor-2B, gamma subunit, putative	0.0125	0.0717	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0498	0.4768	1
Onchocerca volvulus		0.0245	0.2022	1
Echinococcus multilocularis	serotonin receptor	0.0227	0.1818	0.1471
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Loa Loa (eye worm)	neuropeptide F receptor	0.0097	0.0407	0.0783
Echinococcus granulosus	biogenic amine 5HT receptor	0.0498	0.4768	0.4545
Onchocerca volvulus		0.0161	0.1102	0.4305
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Loa Loa (eye worm)	G-protein coupled receptor	0.0097	0.0407	0.0783
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0245	0.2022	0.3703
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0161	0.1102	0.2119
Loa Loa (eye worm)	hypothetical protein	0.0161	0.1102	0.2119
Loa Loa (eye worm)	hypothetical protein	0.0538	0.5204	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Echinococcus granulosus	serotonin transporter	0.0161	0.1102	0.0725
Loa Loa (eye worm)	hypothetical protein	0.0412	0.3833	0.7366
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Loa Loa (eye worm)	neuropeptide F receptor	0.0097	0.0407	0.0783
Treponema pallidum	sodium- and chloride- dependent transporter	0.0161	0.1102	1
Loa Loa (eye worm)	G-protein coupled receptor	0.0097	0.0407	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0185	0.1367	0.2627
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0161	0.1102	0.1594
Loa Loa (eye worm)	melatonin receptor type 1A	0.0097	0.0407	0.0783
Schistosoma mansoni	family S9 unassigned peptidase (S09 family)	0.0164	0.1131	0.166
Loa Loa (eye worm)	norepinephrine transporter	0.0161	0.1102	0.2119
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0109	0.0533	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783
Echinococcus multilocularis	serotonin transporter	0.0161	0.1102	0.0725
Echinococcus granulosus	biogenic amine 5HT receptor	0.0227	0.1818	0.1471
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0407	0.0783

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.1 uM	Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay	ChEMBL.	25262942
IC50 (binding)	= 23.1 uM	Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay	ChEMBL.	25262942
IC50 (binding)	> 30 uM	Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay	ChEMBL.	25262942
IC50 (binding)	> 30 uM	Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay	ChEMBL.	25262942
IC50 (binding)	> 30 uM	Inhibition of human JAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay	ChEMBL.	25262942
IC50 (binding)	> 30 uM	Inhibition of human JAK2 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay	ChEMBL.	25262942
IC50 (binding)	> 30 uM	Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay	ChEMBL.	25262942
IC50 (binding)	> 30 uM	Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay	ChEMBL.	25262942
IC50 (binding)	> 30 uM	Inhibition of human CDK2 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay	ChEMBL.	25262942
IC50 (binding)	> 30 uM	Inhibition of human CDK9 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay	ChEMBL.	25262942
PB (ADMET)	> 99 %	Serum protein binding in human at 10 uM after 30 mins by ultrafiltration method	ChEMBL.	25262942

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: CHEMBL3343045

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 935508