TDR Targets

Basic information

Technical information

TDR Targets ID: 1422079
Name: [5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)- 1-benzofuran-3-yl]-(4-methoxyphenyl)methanone
MW: 381.422 | Formula: C22H23NO5
H donors: 1 H acceptors: 2 LogP: 3.15 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C(=O)c1c(C)oc2c1c(CN1CCOCC1)c(cc2)O
InChi: 1S/C22H23NO5/c1-14-20(22(25)15-3-5-16(26-2)6-4-15)21-17(13-23-9-11-27-12-10-23)18(24)7-8-19(21)28-14/h3-8,24H,9-13H2,1-2H3
InChiKey: PHQWMFMQIDLFFL-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

[5-hydroxy-2-methyl-4-(morpholinomethyl)benzofuran-3-yl]-(4-methoxyphenyl)methanone
[5-hydroxy-2-methyl-4-(morpholinomethyl)-3-benzofuranyl]-(4-methoxyphenyl)methanone
Oprea1_792460
MLS000105462
SMR000102343

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	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225

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
Schistosoma mansoni	tar DNA-binding protein	0.0461	0.4425	0.4922
Echinococcus multilocularis	dna polymerase eta	0.0048	0.0247	0.0256
Echinococcus multilocularis	guanine nucleotide binding protein (G protein)	0.0039	0.0161	0.0166
Echinococcus granulosus	guanine nucleotide binding protein subunit	0.0039	0.0161	0.0179
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0052	0.0292	0.0302
Schistosoma mansoni	GTP-binding protein (I) alpha subunit gnai	0.0039	0.0161	0.0179
Schistosoma mansoni	GTP-binding protein (I) alpha-2 subunit gnai2	0.0039	0.0161	0.0179
Brugia malayi	RNA binding protein	0.0461	0.4425	0.4425
Leishmania major	DNA polymerase eta, putative	0.0048	0.0247	0.6639
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0913	0.8989	0.9303
Schistosoma mansoni	smad1 5 8 and	0.0052	0.0292	0.0324
Echinococcus granulosus	dna polymerase eta	0.0048	0.0247	0.0275
Brugia malayi	G-protein alpha subunit	0.0039	0.0161	0.0161
Echinococcus multilocularis	gtp binding protein (I) alpha 1subunit	0.0039	0.0161	0.0166
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0161	0.0161
Entamoeba histolytica	hypothetical protein	0.0043	0.0204	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0161	0.0161
Echinococcus granulosus	GPCR family 2	0.032	0.3003	0.3341
Echinococcus granulosus	expressed protein	0.0039	0.0161	0.0179
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0247	0.0247
Schistosoma mansoni	hypothetical protein	0.032	0.3003	0.3341
Loa Loa (eye worm)	TAR-binding protein	0.0461	0.4425	0.4425
Brugia malayi	MH1 domain containing protein	0.0052	0.0292	0.0292
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0913	0.8989	0.8989
Loa Loa (eye worm)	hypothetical protein	0.1013	1	1
Brugia malayi	guanine nucleotide-binding protein G-o protein alpha subunit	0.0039	0.0161	0.0161
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0161	0.0161
Loa Loa (eye worm)	guanine nucleotide-binding protein alpha-6 subunit	0.0039	0.0161	0.0161
Brugia malayi	N-terminal motif family protein	0.0183	0.1618	0.1618
Onchocerca volvulus		0.0039	0.0161	0.0993
Echinococcus multilocularis	Smad4	0.0052	0.0292	0.0302
Trypanosoma cruzi	PAB1-binding protein , putative	0.0055	0.032	1
Loa Loa (eye worm)	guanine nucleotide-binding protein alpha-12 subunit	0.0039	0.0161	0.0161
Brugia malayi	Guanine nucleotide-binding protein alpha-12 subunit, putative	0.0039	0.0161	0.0161
Echinococcus multilocularis	smad	0.0052	0.0292	0.0302
Loa Loa (eye worm)	transcription factor SMAD2	0.0765	0.7502	0.7502
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0052	0.0292	0.0324
Loa Loa (eye worm)	MH1 domain-containing protein	0.0052	0.0292	0.0292
Brugia malayi	MH2 domain containing protein	0.0052	0.0292	0.0292
Brugia malayi	hypothetical protein	0.0043	0.0204	0.0204
Trypanosoma cruzi	PAB1-binding protein , putative	0.0055	0.032	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.032	0.032
Echinococcus multilocularis	guanine nucleotide binding protein subunit	0.0039	0.0161	0.0166
Trichomonas vaginalis	GTP-binding protein (q) alpha-11 subunit, gna11, putative	0.0039	0.0161	0.5
Schistosoma mansoni	GTP-binding protein alpha subunit gna	0.0039	0.0161	0.0179
Schistosoma mansoni	hypothetical protein	0.032	0.3003	0.3341
Loa Loa (eye worm)	G protein alpha subunit 3	0.0039	0.0161	0.0161
Schistosoma mansoni	GTP-binding protein alpha subunit	0.0039	0.0161	0.0179
Brugia malayi	Smad1	0.0052	0.0292	0.0292
Brugia malayi	Latrophilin receptor protein 2	0.032	0.3003	0.3003
Trichomonas vaginalis	GTP-binding protein (O) alpha subunit, gnao, putative	0.0039	0.0161	0.5
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0025	0.0013	0.0015
Schistosoma mansoni	tar DNA-binding protein	0.0461	0.4425	0.4922
Loa Loa (eye worm)	hypothetical protein	0.032	0.3003	0.3003
Schistosoma mansoni	GTP-binding protein (I) alpha-1subunit gnai1	0.0039	0.0161	0.0179
Brugia malayi	MH2 domain containing protein	0.0052	0.0292	0.0292
Onchocerca volvulus		0.0039	0.0161	0.0993
Loa Loa (eye worm)	heterotrimeric G protein alpha subunit	0.0039	0.0161	0.0161
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0913	0.8989	1
Schistosoma mansoni	GTP-binding protein (I) alpha-2 subunit gnai2	0.0039	0.0161	0.0179
Entamoeba histolytica	hypothetical protein	0.0043	0.0204	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0055	0.032	0.5
Brugia malayi	guanine nucleotide-binding protein alpha-7 subunit, putative	0.0039	0.0161	0.0161
Loa Loa (eye worm)	latrophilin receptor protein 2	0.032	0.3003	0.3003
Trypanosoma cruzi	DNA polymerase eta, putative	0.0048	0.0247	0.6639
Brugia malayi	TAR-binding protein	0.0461	0.4425	0.4425
Brugia malayi	Guanine nucleotide-binding protein alpha-3 subunit, putative	0.0039	0.0161	0.0161
Schistosoma mansoni	GTP-binding protein alpha subunit	0.0039	0.0161	0.0179
Brugia malayi	GTP-binding regulatory protein alpha chain - starfish, putative	0.0039	0.0161	0.0161
Echinococcus granulosus	guanine nucleotide binding protein G protein	0.0039	0.0161	0.0179
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.032	0.3003	0.3341
Leishmania major	hypothetical protein, conserved	0.0055	0.032	1
Echinococcus granulosus	guanine nucleotide binding protein subunit	0.0039	0.0161	0.0179
Brugia malayi	hypothetical protein	0.0055	0.032	0.032
Brugia malayi	guanine nucleotide-binding protein alpha-3 subunit, putative	0.0039	0.0161	0.0161
Schistosoma mansoni	hypothetical protein	0.0025	0.0013	0.0015
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0913	0.8989	1
Schistosoma mansoni	hypothetical protein	0.0692	0.6761	0.7522
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0161	0.0161
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0461	0.4425	0.4425
Brugia malayi	Guanine nucleotide-binding protein alpha-3 subunit, putative	0.0039	0.0161	0.0161
Loa Loa (eye worm)	MH2 domain-containing protein	0.0052	0.0292	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0161	0.0161
Entamoeba histolytica	hypothetical protein	0.0043	0.0204	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.0052	0.0292	0.0324
Schistosoma mansoni	smad	0.0052	0.0292	0.0324
Echinococcus granulosus	gtp binding protein I alpha 1subunit	0.0039	0.0161	0.0179
Brugia malayi	hypothetical protein	0.0035	0.0123	0.0123
Plasmodium falciparum	ataxin-2 like protein, putative	0.0055	0.032	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.032	0.3003	0.3003
Loa Loa (eye worm)	nuclear factor I	0.0029	0.0056	0.0056
Trichomonas vaginalis	GTP-binding protein alpha subunit, gna, putative	0.0039	0.0161	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.032	0.3003	0.3108
Brugia malayi	ImpB/MucB/SamB family protein	0.0048	0.0247	0.0247
Onchocerca volvulus		0.0039	0.0161	0.0993
Trypanosoma brucei	PAB1-binding protein , putative	0.0055	0.032	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0913	0.8989	1
Schistosoma mansoni	tar DNA-binding protein	0.0461	0.4425	0.4922
Schistosoma mansoni	GTP-binding protein (q) alpha-11 subunit gna11	0.0039	0.0161	0.0179
Schistosoma mansoni	GTP-binding protein (q) alpha-11 subunit gna11	0.0039	0.0161	0.0179
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.9662	1
Schistosoma mansoni	hypothetical protein	0.032	0.3003	0.3341
Echinococcus multilocularis	tar DNA binding protein	0.0461	0.4425	0.4579
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0052	0.0292	0.0302
Schistosoma mansoni	hypothetical protein	0.0164	0.1419	0.1579
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0204	0.0226
Loa Loa (eye worm)	hypothetical protein	0.0692	0.6761	0.6761
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.032	0.3003	0.3108
Loa Loa (eye worm)	Smad1	0.0052	0.0292	0.0292
Echinococcus granulosus	Smad4	0.0052	0.0292	0.0324
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0025	0.0013	0.0014
Trichomonas vaginalis	GTP-binding protein alpha subunit, gna, putative	0.0039	0.0161	0.5
Echinococcus multilocularis	geminin	0.0164	0.1419	0.1469
Trichomonas vaginalis	G protein (olf) alpha subunit, gnal, putative	0.0039	0.0161	0.5
Schistosoma mansoni	hypothetical protein	0.032	0.3003	0.3341
Trichomonas vaginalis	GTP-binding protein alpha subunit, gna, putative	0.0039	0.0161	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0461	0.4425	0.4425
Schistosoma mansoni	GTP-binding protein (I) alpha-1subunit gnai1	0.0039	0.0161	0.0179
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1013	1	1
Trichomonas vaginalis	GTP-binding protein (z) alpha subunit, gnaz, putative	0.0039	0.0161	0.5
Brugia malayi	guanine nucleotide-binding protein G(o), alpha subunit, putative	0.0039	0.0161	0.0161
Entamoeba histolytica	hypothetical protein	0.0043	0.0204	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0913	0.8989	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0055	0.032	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.032	0.3003	0.3341
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0204	0.0226
Echinococcus granulosus	smad	0.0052	0.0292	0.0324
Schistosoma mansoni	GTP-binding protein alpha subunit gna	0.0039	0.0161	0.0179
Schistosoma mansoni	hypothetical protein	0.0164	0.1419	0.1579
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0913	0.8989	0.9303
Loa Loa (eye worm)	GTP-binding regulatory protein alpha chain	0.0039	0.0161	0.0161
Schistosoma mansoni	hypothetical protein	0.0043	0.0204	0.0226
Echinococcus multilocularis	expressed protein	0.0039	0.0161	0.0166
Echinococcus multilocularis	guanine nucleotide binding protein (G protein)	0.0039	0.0161	0.0166
Brugia malayi	MH2 domain containing protein	0.0765	0.7502	0.7502
Loa Loa (eye worm)	hypothetical protein	0.0183	0.1618	0.1618
Schistosoma mansoni	DNA polymerase eta	0.0048	0.0247	0.0275
Echinococcus multilocularis	GPCR, family 2	0.032	0.3003	0.3108
Echinococcus granulosus	geminin	0.0164	0.1419	0.1579
Plasmodium falciparum	ataxin-2 like protein, putative	0.0055	0.032	0.5
Brugia malayi	Guanine nucleotide-binding protein alpha-6 subunit, putative	0.0039	0.0161	0.0161
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0183	0.1618	1
Echinococcus multilocularis	guanine nucleotide binding protein subunit	0.0039	0.0161	0.0166
Brugia malayi	MH1 domain containing protein	0.0029	0.0056	0.0056
Schistosoma mansoni	tar DNA-binding protein	0.0461	0.4425	0.4922
Echinococcus granulosus	tar DNA binding protein	0.0461	0.4425	0.4922
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1013	1	1
Brugia malayi	hypothetical protein	0.0039	0.0161	0.0161
Brugia malayi	latrophilin 2 splice variant baaae	0.0692	0.6761	0.6761
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0913	0.8989	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0765	0.7502	0.7502
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0056	0.0056
Brugia malayi	MH1 domain containing protein	0.0029	0.0056	0.0056
Schistosoma mansoni	smad1 5 8 and	0.0052	0.0292	0.0324
Schistosoma mansoni	trimeric G-protein alpha o subunit	0.0039	0.0161	0.0179
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0913	0.8989	0.8989
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0052	0.0292	0.0324
Schistosoma mansoni	GTP-binding protein (I) alpha-2 subunit gnai2	0.0039	0.0161	0.0179
Schistosoma mansoni	smad1 5 8 and	0.0052	0.0292	0.0324
Schistosoma mansoni	Smad4	0.0052	0.0292	0.0324
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0204	0.0211
Echinococcus granulosus	guanine nucleotide binding protein G protein	0.0039	0.0161	0.0179
Loa Loa (eye worm)	RNA binding protein	0.0461	0.4425	0.4425
Brugia malayi	MH1 domain containing protein	0.0052	0.0292	0.0292
Schistosoma mansoni	tar DNA-binding protein	0.0461	0.4425	0.4922
Trichomonas vaginalis	GTP-binding protein alpha subunit, gna, putative	0.0039	0.0161	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 50 uM	PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]	ChEMBL.	No reference
Potency (functional)	6.5131 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)	18.3489 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	18.3564 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	44.6684 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)	= 56.2341 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 79.4328 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1555947

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1422079