TDR Targets

Basic information

Technical information

TDR Targets ID: 611729
Name: 3-(cyclopropanecarbonylamino)-N-(4-methylphen yl)-1-benzofuran-2-carboxamide
MW: 334.369 | Formula: C20H18N2O3
H donors: 2 H acceptors: 2 LogP: 4.04 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)NC(=O)c1oc2c(c1NC(=O)C1CC1)cccc2
InChi: 1S/C20H18N2O3/c1-12-6-10-14(11-7-12)21-20(24)18-17(22-19(23)13-8-9-13)15-4-2-3-5-16(15)25-18/h2-7,10-11,13H,8-9H2,1H3,(H,21,24)(H,22,23)
InChiKey: JMSITKFFAWCNBH-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

3-(cyclopropanecarbonylamino)-N-(4-methylphenyl)benzofuran-2-carboxamide
3-[(cyclopropyl-oxomethyl)amino]-N-(4-methylphenyl)-2-benzofurancarboxamide
3-(cyclopropylcarbonylamino)-N-(4-methylphenyl)-1-benzofuran-2-carboxamide

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	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	guanine nucleotide binding protein Gs 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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) 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
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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	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 multilocularis	guanine nucleotide binding protein G(s) subunit	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

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
Onchocerca volvulus		0.0021	0.0547	1
Brugia malayi	intermediate filament protein	0.0021	0.0547	0.0547
Loa Loa (eye worm)	hypothetical protein	0.001	0.0061	0.0061
Trypanosoma cruzi	FAD dependent oxidoreductase, putative	0.0015	0.0266	0.5
Echinococcus multilocularis	muscleblind protein	0.0245	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1978	0.1978
Schistosoma mansoni	lamin	0.0021	0.0547	0.0765
Leishmania major	hypothetical protein, conserved	0.0015	0.0266	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0011	0.0126	0.0126
Echinococcus multilocularis	lamin	0.0021	0.0547	0.0547
Loa Loa (eye worm)	glycerol-3-phosphate dehydrogenase	0.0015	0.0266	0.0266
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 20	0.0015	0.0266	0.5
Echinococcus multilocularis	FAD dependent oxidoreductase domain containing protein	0.0015	0.0266	0.0266
Trypanosoma cruzi	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.0015	0.0266	0.5
Onchocerca volvulus	Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog	0.0015	0.0266	0.4857
Brugia malayi	cDNA sequence BC016226	0.0015	0.0266	0.0266
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.001	0.0078	0.0078
Loa Loa (eye worm)	hypothetical protein	0.001	0.0078	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0245	1	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0266	0.0266
Echinococcus granulosus	lamin dm0	0.0021	0.0547	0.0547
Schistosoma mansoni	d-amino acid oxidase	0.0178	0.7156	1
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.001	0.0078	0.0078
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.1479	0.1479
Onchocerca volvulus	Dimethylglycine dehydrogenase, mitochondrial homolog	0.0015	0.0266	0.4857
Echinococcus granulosus	lamin	0.0021	0.0547	0.0547
Schistosoma mansoni	hypothetical protein	0.0043	0.1479	0.2067
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase, putative	0.0015	0.0266	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0266	0.0266
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.0015	0.0266	0.5
Entamoeba histolytica	hypothetical protein	0.0043	0.1479	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0531	0.0531
Schistosoma mansoni	glycerol-3-phosphate dehydrogenase	0.0015	0.0266	0.0372
Brugia malayi	cytoplasmic intermediate filament protein	0.0011	0.0126	0.0126
Onchocerca volvulus	Putative fad oxidoreductase	0.0015	0.0266	0.4857
Brugia malayi	pyruvate dehydrogenase phosphatase regulatory subunit precursor	0.0015	0.0266	0.0266
Entamoeba histolytica	hypothetical protein	0.0043	0.1479	1
Echinococcus granulosus	intermediate filament protein	0.0021	0.0547	0.0547
Trypanosoma brucei	glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial	0.0015	0.0266	0.5
Brugia malayi	hypothetical protein	0.0043	0.1479	0.1479
Entamoeba histolytica	hypothetical protein	0.0043	0.1479	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0547	0.0547
Echinococcus granulosus	muscleblind protein	0.0245	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.1479	0.2067
Trypanosoma brucei	FAD dependent oxidoreductase, putative	0.0015	0.0266	0.5
Echinococcus multilocularis	muscleblind protein 1	0.0245	1	1
Loa Loa (eye worm)	intermediate filament protein	0.0021	0.0547	0.0547
Mycobacterium tuberculosis	Probable D-amino acid oxidase Aao	0.0163	0.653	1
Schistosoma mansoni	fad oxidoreductase	0.0015	0.0266	0.0372
Trypanosoma brucei	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.0015	0.0266	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0266	0.0266
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1978	0.1978
Mycobacterium leprae	PROBABLE D-AMINO ACID OXIDASE AAO	0.0178	0.7156	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0061	0.0061
Giardia lamblia	Glycerol-3-phosphate dehydrogenase	0.0015	0.0266	0.5
Echinococcus granulosus	glycerol 3 phosphate dehydrogenase	0.0015	0.0266	0.0266
Schistosoma mansoni	intermediate filament proteins	0.0021	0.0547	0.0765
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1978	0.2765
Leishmania major	glycerol-3-phosphate dehydrogenase-like protein	0.0015	0.0266	0.5
Leishmania major	hypothetical protein, conserved	0.0015	0.0266	0.5
Schistosoma mansoni	fad oxidoreductase	0.0015	0.0266	0.0372
Echinococcus multilocularis	musashi	0.0021	0.0547	0.0547
Brugia malayi	Intermediate filament tail domain containing protein	0.0021	0.0547	0.0547
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1978	0.1978
Toxoplasma gondii	FAD-dependent glycerol-3-phosphate dehydrogenase	0.0015	0.0266	0.5
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.0015	0.0266	0.5
Chlamydia trachomatis	D-amino acid dehydrogenase	0.0015	0.0266	0.5
Toxoplasma gondii	hypothetical protein	0.0015	0.0266	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1978	0.2765
Echinococcus multilocularis	glycerol 3 phosphate dehydrogenase	0.0015	0.0266	0.0266
Trypanosoma brucei	electron transfer flavoprotein-ubiquinone oxidoreductase, putative	0.0015	0.0266	0.5
Trypanosoma cruzi	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.0015	0.0266	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1978	0.2765
Trypanosoma brucei	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.0015	0.0266	0.5
Brugia malayi	RE18450p	0.0015	0.0266	0.0266
Mycobacterium ulcerans	D-amino acid oxidase Aao	0.0178	0.7156	1
Brugia malayi	dimethylglycine dehydrogenase, mitochondrial precursor, putative	0.0015	0.0266	0.0266
Schistosoma mansoni	NAD dehydrogenase	0.0015	0.0266	0.0372
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1978	0.1978
Schistosoma mansoni	lamin	0.0021	0.0547	0.0765
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1978	0.1978
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.1479	0.1479
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1978	0.1978
Echinococcus granulosus	FAD dependent oxidoreductase domain containing protein	0.0015	0.0266	0.0266
Schistosoma mansoni	ATP:guanidino kinase (Smc74)	0.0015	0.0266	0.0372
Plasmodium falciparum	FAD-dependent glycerol-3-phosphate dehydrogenase, putative	0.0015	0.0266	0.5
Echinococcus multilocularis	lamin dm0	0.0021	0.0547	0.0547
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0021	0.0547	0.0547
Onchocerca volvulus		0.0021	0.0547	1
Plasmodium vivax	FAD-dependent glycerol-3-phosphate dehydrogenase, putative	0.0015	0.0266	0.5
Entamoeba histolytica	hypothetical protein	0.0043	0.1479	1
Loa Loa (eye worm)	hypothetical protein	0.0245	1	1
Loa Loa (eye worm)	hypothetical protein	0.0178	0.7156	0.7156

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7308 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)	11.2202 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)	35.4813 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	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

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: CHEMBL1722211
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 611729