TDR Targets

Basic information

Technical information

TDR Targets ID: 1379339
Name: 7-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4- yl]methyl]-3,4-dimethyl-1-(4-methylphenyl)pyr azolo[4,5-e]pyridin-6-one
MW: 468.547 | Formula: C28H28N4O3
H donors: 0 H acceptors: 3 LogP: 4.85 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)Cn1c(=O)cc(c2c1n(nc2C)c1ccc(cc1)C)C
InChi: 1S/C28H28N4O3/c1-6-34-23-13-9-21(10-14-23)27-29-24(20(5)35-27)16-31-25(33)15-18(3)26-19(4)30-32(28(26)31)22-11-7-17(2)8-12-22/h7-15H,6,16H2,1-5H3
InChiKey: FDCNHJYTSSRAQY-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

7-[[2-(4-ethoxyphenyl)-5-methyl-oxazol-4-yl]methyl]-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[4,5-e]pyridin-6-one
7-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methyl]-3,4-dimethyl-1-(4-methylphenyl)-6-pyrazolo[4,5-e]pyridinone
G334-0422
NCGC00130265-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

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
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0928	0.2817
Giardia lamblia	Furin precursor putative serine protease	0.0025	0.0217	0.1949
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0031	0.0431	0.1877
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.0928	0.0928
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0928	0.0928
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0031	0.0431	0.1877
Brugia malayi	endoprotease bli-4 precursor	0.013	0.4268	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0928	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.0928	0.0928
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0217	0.0943
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0217	0.0943
Onchocerca volvulus		0.0043	0.0928	0.5
Loa Loa (eye worm)	endoprotease bli-4	0.013	0.4268	1
Toxoplasma gondii	ABC1 family protein	0.0043	0.0928	1
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0217	0.0943
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0928	0.2176
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0928	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0928	0.2176
Brugia malayi	proprotein convertase 2	0.0082	0.2401	0.5627
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0079	0.2298	0.5384
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0928	0.4041
Schistosoma mansoni	furin-1 (S08 family)	0.0056	0.143	0.335
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0928	0.5
Loa Loa (eye worm)	hypothetical protein	0.013	0.4268	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0928	0.2176
Brugia malayi	neuroendocrine convertase 1 precursor	0.0082	0.2401	0.5627
Echinococcus granulosus	furin	0.013	0.4268	1
Echinococcus multilocularis	Furin 1	0.0031	0.0431	0.1308
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0928	1
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0217	0.0943
Brugia malayi	beta-lactamase	0.0043	0.0928	0.2176
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0031	0.0431	0.1877
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0928	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0928	0.4041
Echinococcus multilocularis		0.0105	0.3296	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1215	0.2847
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0928	0.4041
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.0928	0.0928
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0	0.5
Echinococcus granulosus	neuroendocrine convertase 2	0.0082	0.2401	0.5627
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0928	0.4041
Schistosoma mansoni	hypothetical protein	0.0025	0.0217	0.0508
Giardia lamblia	High cysteine membrane protein Group 2	0.0048	0.1111	1
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0217	0.0943
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.0928	0.0928
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0031	0.0431	0.1877
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0217	0.0943
Onchocerca volvulus		0.0043	0.0928	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0217	0.0943
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0928	1
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.013	0.4268	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0928	0.2176
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0928	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0928	0.2176
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0928	0.2176
Onchocerca volvulus		0.0043	0.0928	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0928	0.4041
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0217	0.0943
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0928	0.2176
Loa Loa (eye worm)	proprotein convertase 2	0.0031	0.0431	0.1011
Trichomonas vaginalis	hypothetical protein	0.0025	0.0217	0.0943
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0928	1
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0928	0.0928
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0928	0.2176
Mycobacterium ulcerans	lipase LipD	0.0043	0.0928	1
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0031	0.0431	0.1011
Trichomonas vaginalis	esterase, putative	0.0043	0.0928	0.4041
Brugia malayi	beta-lactamase family protein	0.0043	0.0928	0.2176
Echinococcus multilocularis	neuroendocrine convertase 2	0.0082	0.2401	0.7285
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0928	0.2176
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0079	0.2298	0.6971
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0928	0.2176
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0	0.5
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.0928	0.0928
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0928	0.0928
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.0928	0.0928
Brugia malayi	celfurPC protein	0.0105	0.3296	0.7724
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.0025	0.0217	0.0943
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.0025	0.0217	0.0943
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0217	0.0943
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0079	0.2298	1
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0217	0.0943
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.0928	0.0928
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0928	0.2176
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0928	0.2176
Echinococcus granulosus	Furin 1	0.0031	0.0431	0.1011
Trichomonas vaginalis	conserved hypothetical protein	0.0025	0.0217	0.0943
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0079	0.2298	1
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0928	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0928	0.2176
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0031	0.0431	0.1877
Leishmania major	hypothetical protein, conserved	0.0043	0.0928	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0031	0.0431	0.1877
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0	0.5
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.0025	0.0217	0.0943
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0928	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	5.6234 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	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

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: CHEMBL1514347

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1379339