TDR Targets

Basic information

Technical information

TDR Targets ID: 1397725
Name: 4-[(2,5-dimethylphenyl)amino]-3-[(3-methoxyph enyl)methyl]-4-oxobutanoic acid
MW: 341.401 | Formula: C20H23NO4
H donors: 2 H acceptors: 3 LogP: 3.22 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)CC(C(=O)Nc1cc(C)ccc1C)CC(=O)O
InChi: 1S/C20H23NO4/c1-13-7-8-14(2)18(9-13)21-20(24)16(12-19(22)23)10-15-5-4-6-17(11-15)25-3/h4-9,11,16H,10,12H2,1-3H3,(H,21,24)(H,22,23)
InChiKey: CYAKMJNBMBWOTC-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

4-[(2,5-dimethylphenyl)amino]-3-[(3-methoxyphenyl)methyl]-4-oxo-butanoic acid
4-[(2,5-dimethylphenyl)amino]-4-keto-3-(3-methoxybenzyl)butyric acid
BAS 00341212
SMR000513555
MLS001211377
N-(2,5-Dimethyl-phenyl)-3-(3-methoxy-benzyl)-succinamic acid
EU-0001529
Oprea1_101727
Oprea1_292784

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	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 granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
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	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

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
Schistosoma mansoni	Band 4.1-like protein	0.0063	0.0737	0.0737
Echinococcus multilocularis	FERM domain containing protein 3	0.0063	0.0737	0.0737
Brugia malayi	hypothetical protein	0.0063	0.0737	0.0737
Schistosoma mansoni	hypothetical protein	0.0063	0.0737	0.0737
Echinococcus multilocularis	ezrin	0.0184	0.4872	0.4872
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0458	0.0458
Brugia malayi	Ferm domain	0.0063	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0737	0.0737
Echinococcus multilocularis	FERM and pleckstrin domain containing protein	0.0063	0.0737	0.0737
Schistosoma mansoni	hypothetical protein	0.0063	0.0737	0.0737
Schistosoma mansoni	merlin/moesin/ezrin/radixin	0.0205	0.5608	0.5608
Echinococcus granulosus	Pleckstrin y	0.0063	0.0737	0.0737
Echinococcus multilocularis	radixin	0.0184	0.4872	0.4872
Loa Loa (eye worm)	GRP1 binding protein	0.0047	0.0191	0.0191
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0737	0.0737
Echinococcus granulosus	SPRY domain containing protein	0.0063	0.0737	0.0737
Echinococcus granulosus	SPRY domain containing protein	0.0063	0.0737	0.0737
Echinococcus granulosus	FERM and pleckstrin domain containing protein	0.0063	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0737	0.0737
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0458	0.0458
Echinococcus granulosus	FERM domain containing protein 3	0.0063	0.0737	0.0737
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0063	0.0737	0.0737
Echinococcus multilocularis	Ezrin radixin moesin ERM	0.0063	0.0737	0.0737
Echinococcus granulosus	FERM domain containing protein 5	0.0063	0.0737	0.0737
Echinococcus granulosus	protein 4.1	0.0063	0.0737	0.0737
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0458	0.0458
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0063	0.0737	0.0737
Brugia malayi	neurofibromatosis homolog protein 1	0.0191	0.5128	0.5128
Onchocerca volvulus		0.0063	0.0737	0.5
Brugia malayi	FERM domain	0.0063	0.0737	0.0737
Echinococcus multilocularis	SPRY domain containing protein	0.0063	0.0737	0.0737
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0063	0.0737	0.0737
Onchocerca volvulus		0.0063	0.0737	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0737	0.0737
Echinococcus granulosus	ezrin	0.0184	0.4872	0.4872
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0063	0.0737	0.0737
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0458	0.0458
Loa Loa (eye worm)	hypothetical protein	0.0128	0.2953	0.2953
Echinococcus multilocularis		0.0063	0.0737	0.0737
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0458	0.0458
Brugia malayi	hypothetical protein	0.0128	0.2953	0.2953
Echinococcus granulosus	merlin:moesin:ezrin:radixin	0.0063	0.0737	0.0737
Echinococcus granulosus	radixin	0.0184	0.4872	0.4872
Onchocerca volvulus	Putative 4.1 G protein	0.0063	0.0737	0.5
Echinococcus multilocularis	merlin:moesin:ezrin:radixin	0.0063	0.0737	0.0737
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0458	0.0458
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0737	0.0737
Echinococcus granulosus	Ezrin radixin moesin ERM	0.0063	0.0737	0.0737
Echinococcus multilocularis	FERM domain containing protein 5	0.0063	0.0737	0.0737
Schistosoma mansoni	merlin/moesin/ezrin/radixin	0.0296	0.8718	0.8718
Echinococcus granulosus	SPRY domain containing protein	0.0063	0.0737	0.0737
Echinococcus multilocularis	Pleckstrin y	0.0063	0.0737	0.0737
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0458	0.0458
Onchocerca volvulus		0.0063	0.0737	0.5
Schistosoma mansoni	hypothetical protein	0.0047	0.0191	0.0191
Loa Loa (eye worm)	hypothetical protein	0.0128	0.2953	0.2953
Brugia malayi	Ferm domain	0.0063	0.0737	0.0737
Brugia malayi	GRP1 binding protein	0.0063	0.0737	0.0737
Echinococcus multilocularis	SPRY domain containing protein	0.0063	0.0737	0.0737
Schistosoma mansoni	hypothetical protein	0.0047	0.0191	0.0191
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0458	0.0458
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0458	0.0458
Schistosoma mansoni	hypothetical protein	0.0063	0.0737	0.0737

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1169 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	5.0119 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 (functional)	= 44.6684 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	89.1251 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
Potency (functional)	112.2018 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1523591

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1397725