TDR Targets

Basic information

Technical information

TDR Targets ID: 1255224
Name: 3-(4-ethoxyphenyl)-6,6-di(phenyl)-3-azabicycl o[3.1.0]hexane-2,4-dione
MW: 383.439 | Formula: C25H21NO3
H donors: 0 H acceptors: 2 LogP: 4.3 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1)N1C(=O)C2C(C1=O)C2(c1ccccc1)c1ccccc1
InChi: 1S/C25H21NO3/c1-2-29-20-15-13-19(14-16-20)26-23(27)21-22(24(26)28)25(21,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,21-22H,2H2,1H3
InChiKey: HSWXAFPTYOSFRH-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-(4-ethoxyphenyl)-6,6-di(phenyl)-3-azabicyclo[3.1.0]hexane-2,4-quinone
3-(4-ethoxyphenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
AO-081/14338047
MLS000702472
SMR000229395

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	esterase, putative	0.0035	0.0164	0.5
Entamoeba histolytica	protein kinase, putative	0.093	0.6486	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0342	0.0292
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0164	0.0113
Brugia malayi	beta-lactamase family protein	0.0035	0.0164	0.0113
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0164	0.5
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0051	0.0059
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0164	0.0151
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0164	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0164	0.0113
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0051	0.0059
Schistosoma mansoni	hypothetical protein	0.0041	0.0208	0.0195
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0164	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0223	0.1494	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0164	0.0113
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0208	0.0157
Mycobacterium ulcerans	lipase LipD	0.0035	0.0164	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0164	1
Schistosoma mansoni	serine/threonine protein kinase	0.093	0.6486	0.6481
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0164	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0132	0.8063
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0164	0.0232
Schistosoma mansoni	hypothetical protein	0.0019	0.0051	0.0038
Brugia malayi	hypothetical protein	0.003	0.0132	0.0081
Schistosoma mansoni	hypothetical protein	0.0019	0.0051	0.0038
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0164	0.0151
Echinococcus multilocularis	serine:threonine protein kinase Chk2	0.093	0.6486	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0164	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0164	0.5
Leishmania major	hypothetical protein, conserved	0.003	0.0132	0.8063
Entamoeba histolytica	protein kinase, putative	0.093	0.6486	1
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase I	0.0929	0.6483	0.9996
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0164	0.0232
Schistosoma mansoni	serine/threonine protein kinase	0.1427	1	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0051	0.0059
Brugia malayi	beta-lactamase	0.0035	0.0164	0.0113
Echinococcus granulosus	calcium:calmodulin dependent protein kinase I	0.0929	0.6483	0.9996
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0342	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0164	0.0113
Loa Loa (eye worm)	hypothetical protein	0.006	0.0342	0.0292
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0051	0.0059
Onchocerca volvulus		0.0035	0.0164	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0051	0.0059
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0342	0.0292
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0164	0.0113
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0936	0.0889
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0164	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0132	0.8063
Onchocerca volvulus		0.0035	0.0164	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0164	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.0051	0.0038
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0164	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0051	0.0038
Loa Loa (eye worm)	hypothetical protein	0.003	0.0132	0.0081
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0164	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0208	0.0157
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0936	0.0889
Toxoplasma gondii	ABC1 family protein	0.0035	0.0164	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0164	0.5
Echinococcus granulosus	GPCR family 2	0.0019	0.0051	0.0059
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.1427	1	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0164	0.0113
Brugia malayi	beta-lactamase family protein	0.0035	0.0164	0.0113
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0164	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0164	0.0113
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0164	0.5
Onchocerca volvulus		0.0035	0.0164	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0164	0.0113
Brugia malayi	hypothetical protein	0.002	0.0056	0.0004
Leishmania major	hypothetical protein, conserved	0.0035	0.0164	1
Echinococcus granulosus	serine:threonine protein kinase Chk2	0.093	0.6486	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0132	0.5
Brugia malayi	MH2 domain containing protein	0.0144	0.0936	0.0889
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0164	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0164	0.0113
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0132	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0132	0.8063

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.0119 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.8584 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)	7.0795 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	9.285 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.929 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)	29.0929 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)	44.6684 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 50.1187 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)	50.1187 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)	75.6863 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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: CHEMBL1340958

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1255224