TDR Targets

Basic information

Technical information

TDR Targets ID: 287450
Name: 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-chloro-5 -methyl-1H-pyrrole-2-carboxylic acid
MW: 304.728 | Formula: C15H13ClN2O3
H donors: 3 H acceptors: 3 LogP: 2.86 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccccc1)/C=C/c1c([nH]c(c1Cl)C)C(=O)O
InChi: 1S/C15H13ClN2O3/c1-9-13(16)11(14(17-9)15(20)21)7-8-12(19)18-10-5-3-2-4-6-10/h2-8,17H,1H3,(H,18,19)(H,20,21)/b8-7+
InChiKey: FJJJWHJHZKEMLV-BQYQJAHWSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

3-[(E)-3-anilino-3-oxo-prop-1-enyl]-4-chloro-5-methyl-1H-pyrrole-2-carboxylic acid
4-chloro-5-methyl-3-[(E)-3-oxo-3-phenylazanyl-prop-1-enyl]-1H-pyrrole-2-carboxylic acid
3-[(E)-3-anilino-3-keto-prop-1-enyl]-4-chloro-5-methyl-1H-pyrrole-2-carboxylic acid
4-chloro-5-methyl-3-[(E)-3-oxo-3-(phenylamino)prop-1-enyl]-1H-pyrrole-2-carboxylic acid
4-chloro-3-[(E)-3-keto-3-(phenylamino)prop-1-enyl]-5-methyl-1H-pyrrole-2-carboxylic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Glutamate (NMDA) receptor subunit zeta 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma japonicum	Glutamate [NMDA] receptor subunit zeta-1 precursor, putative	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus granulosus	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus multilocularis	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma mansoni	glutamate receptor NMDA	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus granulosus	glutamate receptor NMDA	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma japonicum	Glutamate [NMDA] receptor subunit zeta-1 precursor, putative	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus multilocularis	glutamate receptor NMDA	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma japonicum	Glutamate [NMDA] receptor subunit zeta-1 precursor, putative	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus granulosus	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Drosophila melanogaster	Glutamate receptor IA	Glutamate (NMDA) receptor subunit zeta 1	938 aa	979 aa	23.7 %
Drosophila melanogaster	NMDA receptor 2	Glutamate (NMDA) receptor subunit zeta 1	938 aa	878 aa	27.4 %
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	Glutamate (NMDA) receptor subunit zeta 1	938 aa	822 aa	23.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Brugia malayi	hypothetical protein	0.0064	0.3348	0.5
Loa Loa (eye worm)	neuropeptide F receptor	0.0064	0.3348	0.5
Echinococcus multilocularis	alpha 1A adrenergic receptor	0.0064	0.3348	0.3348
Brugia malayi	neuropeptide F receptor	0.0064	0.3348	0.5
Echinococcus multilocularis	G protein coupled 5 hydroxytryptamine receptor	0.0064	0.3348	0.3348
Echinococcus multilocularis	g-protein coupled receptor	0.0064	0.3348	0.3348
Loa Loa (eye worm)	G-protein coupled receptor	0.0064	0.3348	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0064	0.3348	0.3348
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0064	0.3348	0.5
Echinococcus multilocularis	somatostatin receptor	0.0064	0.3348	0.3348
Brugia malayi	hypothetical protein	0.0064	0.3348	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0064	0.3348	0.3348
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0064	0.3348	0.3348
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0064	0.3348	0.5
Onchocerca volvulus		0.0064	0.3348	0.5
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Echinococcus multilocularis	neuropeptide FF receptor 2	0.0064	0.3348	0.3348
Brugia malayi	hypothetical protein	0.0064	0.3348	0.5
Onchocerca volvulus		0.0064	0.3348	0.5
Onchocerca volvulus		0.0064	0.3348	0.5
Brugia malayi	G protein-coupled receptor	0.0064	0.3348	0.5
Echinococcus multilocularis	neuropeptide receptor A26	0.0064	0.3348	0.3348
Brugia malayi	AKH receptor	0.0064	0.3348	0.5
Loa Loa (eye worm)	neuropeptide F receptor	0.0064	0.3348	0.5
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0064	0.3348	0.3348
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Echinococcus multilocularis	dro:myosuppressin receptor	0.0064	0.3348	0.3348
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0064	0.3348	0.3348
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0064	0.3348	0.3348
Onchocerca volvulus		0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Echinococcus multilocularis	neuropeptide Y receptor	0.0064	0.3348	0.3348
Brugia malayi	Dopamine receptor	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Brugia malayi	hypothetical protein	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0064	0.3348	0.3348
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Onchocerca volvulus		0.0064	0.3348	0.5
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Onchocerca volvulus		0.0064	0.3348	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0064	0.3348	0.3348
Brugia malayi	hypothetical protein	0.0064	0.3348	0.5
Echinococcus granulosus	nmda type glutamate receptor	0.01	0.7127	0.5681
Brugia malayi	Serotonin receptor	0.0064	0.3348	0.5
Echinococcus multilocularis	neuropeptide receptor	0.0064	0.3348	0.3348
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Onchocerca volvulus		0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Echinococcus multilocularis	neuropeptides capa receptor	0.0064	0.3348	0.3348
Brugia malayi	sulfakinin receptor protein	0.0064	0.3348	0.5
Onchocerca volvulus		0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Echinococcus multilocularis	neuropeptide s receptor	0.0064	0.3348	0.3348
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Onchocerca volvulus		0.0064	0.3348	0.5
Echinococcus granulosus	glutamate receptor NMDA	0.0095	0.6645	0.4956
Brugia malayi	hypothetical protein	0.0064	0.3348	0.5
Echinococcus multilocularis	sex peptide receptor	0.0064	0.3348	0.3348
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0064	0.3348	0.5
Echinococcus multilocularis	orexin receptor type 2	0.0064	0.3348	0.3348
Echinococcus multilocularis	7TM GPCR, rhodopsin	0.0064	0.3348	0.3348
Onchocerca volvulus		0.0064	0.3348	0.5
Onchocerca volvulus		0.0064	0.3348	0.5
Brugia malayi	ORL1-like opioid receptor	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0064	0.3348	0.3348
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0064	0.3348	0.5
Echinococcus multilocularis	neuropeptide receptor	0.0064	0.3348	0.3348
Echinococcus multilocularis	g protein coupled receptor	0.0064	0.3348	0.3348
Loa Loa (eye worm)	TYRA-2 protein	0.0064	0.3348	0.5
Echinococcus multilocularis	fmrfamide receptor	0.0064	0.3348	0.3348
Echinococcus multilocularis	allatostatin A receptor	0.0064	0.3348	0.3348
Onchocerca volvulus		0.0064	0.3348	0.5
Echinococcus multilocularis	thyrotropin releasing hormone receptor	0.0064	0.3348	0.3348
Brugia malayi	Dopamine receptor protein 2	0.0064	0.3348	0.5
Onchocerca volvulus		0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Brugia malayi	Melatonin receptor type 1A	0.0064	0.3348	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0064	0.3348	0.3348
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Brugia malayi	Serotonin receptor	0.0064	0.3348	0.5
Echinococcus multilocularis	neuropeptides capa receptor	0.0064	0.3348	0.3348
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Brugia malayi	putative neuropeptide receptor NPR1	0.0064	0.3348	0.5
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.0064	0.3348	0.3348
Brugia malayi	follicle stimulating hormone receptor	0.0064	0.3348	0.5
Brugia malayi	putative neuropeptide receptor	0.0064	0.3348	0.5
Loa Loa (eye worm)	G-protein coupled receptor	0.0064	0.3348	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0064	0.3348	0.3348
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Onchocerca volvulus		0.0064	0.3348	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0064	0.3348	0.3348
Brugia malayi	G-protein coupled receptor	0.0064	0.3348	0.5
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0064	0.3348	0.5
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0064	0.3348	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0064	0.3348	0.3348
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0064	0.3348	0.5
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	0.0064	0.3348	0.3348
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Brugia malayi	hypothetical protein	0.0064	0.3348	0.5
Echinococcus multilocularis	serotonin receptor	0.0064	0.3348	0.3348
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Brugia malayi	larval opioid receptor	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Brugia malayi	G protein-coupled receptor F59B2.13	0.0064	0.3348	0.5
Onchocerca volvulus		0.0064	0.3348	0.5
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0064	0.3348	0.3348
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	0.0064	0.3348	0.3348
Brugia malayi	hypothetical protein	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Echinococcus multilocularis	serotonin receptor	0.0064	0.3348	0.3348
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0064	0.3348	0.5
Echinococcus multilocularis	G protein coupled receptor 139	0.0064	0.3348	0.3348
Brugia malayi	hypothetical protein	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Loa Loa (eye worm)	melatonin receptor type 1A	0.0064	0.3348	0.5
Echinococcus multilocularis	nmda type glutamate receptor	0.01	0.7127	0.7127
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Echinococcus multilocularis	glutamate receptor NMDA	0.0095	0.6645	0.6645
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0064	0.3348	0.3348
Echinococcus multilocularis	nmda type glutamate receptor	0.0127	1	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0064	0.3348	0.5
Echinococcus multilocularis	fmrfamide receptor	0.0064	0.3348	0.3348
Schistosoma mansoni	glutamate receptor NMDA	0.0109	0.8069	1
Echinococcus multilocularis	peptide (allatostatin:somatostatin)	0.0064	0.3348	0.3348
Brugia malayi	RE15519p	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Echinococcus multilocularis	neuropeptide Y receptor	0.0064	0.3348	0.3348
Onchocerca volvulus		0.0064	0.3348	0.5
Brugia malayi	G-protein coupled receptor	0.0064	0.3348	0.5
Brugia malayi	Dopamine receptor protein 1	0.0064	0.3348	0.5
Brugia malayi	GnHR receptor homolog	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0064	0.3348	0.3348
Brugia malayi	hypothetical protein	0.0064	0.3348	0.5
Brugia malayi	neuropeptide F receptor	0.0064	0.3348	0.5
Echinococcus multilocularis	G-protein coupled receptor, putative	0.0064	0.3348	0.3348
Onchocerca volvulus		0.0064	0.3348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.3348	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -6.5	Inhibition of binding of [3H]-glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.	ChEMBL.	9526557
Log Ki (binding)	= 6.5	Inhibition of binding of [3H]-glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.	ChEMBL.	9526557

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

PubChem: 10828382

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 287450