TDR Targets

Basic information

Technical information

TDR Targets ID: 1358747
Name: N-(2-hydroxy-2-phenylethyl)-2-[(6-methyl-4-ox o-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)ox y]acetamide
MW: 393.432 | Formula: C23H23NO5
H donors: 2 H acceptors: 3 LogP: 2.83 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2CCC1)NCC(c1ccccc1)O
InChi: 1S/C23H23NO5/c1-14-20(11-10-17-16-8-5-9-18(16)23(27)29-22(14)17)28-13-21(26)24-12-19(25)15-6-3-2-4-7-15/h2-4,6-7,10-11,19,25H,5,8-9,12-13H2,1H3,(H,24,26)
InChiKey: CVJBZVUFGDEUKB-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

N-(2-hydroxy-2-phenyl-ethyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
N-(2-hydroxy-2-phenyl-ethyl)-2-[(4-keto-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
N-(2-hydroxy-2-phenyl-ethyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]ethanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
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 japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, 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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	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
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
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
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
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
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.082	0.7156	0.7156
Schistosoma mansoni	lamin	0.003	0.0177	0.0134
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0402	0.0452
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1142	1	1
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.082	0.7156	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0402	0.0561
Schistosoma mansoni	hypothetical protein	0.0043	0.0298	0.0305
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0278	0.0278
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0037	0.0035
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0055	0.0054
Brugia malayi	cytoplasmic intermediate filament protein	0.0016	0.0055	0.0055
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0446	0.0445
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0298	0.0415
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.082	0.7156	0.5
Schistosoma mansoni	intermediate filament proteins	0.003	0.0177	0.0134
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1142	1	1
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.1142	1	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0032	0.0195	0.0193
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0402	0.0402
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1142	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0067	0.0509	0.0602
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.003	0.0177	0.0176
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0083	0.0114
Schistosoma mansoni	cpg binding protein	0.0032	0.0195	0.0158
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0402	0.0561
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.1142	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0041	0.004
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.082	0.7156	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0083	0.0114
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.082	0.7156	0.7068
Echinococcus multilocularis	dnaJ subfamily B	0.0452	0.3903	0.5454
Schistosoma mansoni	cpg binding protein	0.0034	0.0211	0.0181
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0083	0.0114
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.1142	1	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0083	0.0082
Echinococcus granulosus	dnaJ subfamily B	0.0452	0.3903	0.5454
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0402	0.0561
Echinococcus granulosus	lamin dm0	0.003	0.0177	0.0246
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.1142	1	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0037	0.0035
Loa Loa (eye worm)	intermediate filament protein	0.003	0.0177	0.0176
Brugia malayi	CXXC zinc finger family protein	0.0032	0.0195	0.0195
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.082	0.7156	1
Onchocerca volvulus		0.0032	0.0195	0.0017
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0014	0.0041	0.0056
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.082	0.7156	0.7155
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0083	0.0083
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.082	0.7156	1
Echinococcus multilocularis	musashi	0.003	0.0177	0.0246
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.082	0.7156	0.7155
Loa Loa (eye worm)	hypothetical protein	0.006	0.0446	0.0445
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0083	0.0114
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.082	0.7156	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0298	0.0415
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.1142	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0402	0.0452
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0014	0.0041	0.0056
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0298	0.0305
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0402	0.0561
Echinococcus granulosus	lamin	0.003	0.0177	0.0246
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.082	0.7156	0.5
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.082	0.7156	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1142	1	1
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.082	0.7156	1
Onchocerca volvulus		0.1142	1	1
Echinococcus multilocularis	lamin	0.003	0.0177	0.0246
Brugia malayi	hypothetical protein	0.0043	0.0298	0.0298
Brugia malayi	intermediate filament protein	0.003	0.0177	0.0177
Schistosoma mansoni	hypothetical protein	0.0041	0.0278	0.0276
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0446	0.0446
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0446	0.0446
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.1142	1	0.5
Schistosoma mansoni	hypothetical protein	0.0452	0.3903	0.5402
Echinococcus granulosus	intermediate filament protein	0.003	0.0177	0.0246
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0402	0.0452
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0083	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0278	0.0277
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.082	0.7156	0.7156
Schistosoma mansoni	lamin	0.003	0.0177	0.0134
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0083	0.0083
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.0177	0.0176
Echinococcus granulosus	GPCR family 2	0.0019	0.0083	0.0114
Schistosoma mansoni	cpg binding protein	0.0034	0.0211	0.0181
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1142	1	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1142	1	1
Echinococcus multilocularis	cpg binding protein	0.0034	0.0211	0.0293
Echinococcus multilocularis	lamin dm0	0.003	0.0177	0.0246
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0083	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0173	0.0172
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0402	0.0401
Echinococcus granulosus	cpg binding protein	0.0034	0.0211	0.0293
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.082	0.7156	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.8199 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	10 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)	11.6891 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)	15.8489 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	35.4813 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: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1480473

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1358747