TDR Targets

Basic information

Technical information

TDR Targets ID: 1349135
Name: N-[(4-methoxyphenyl)methyl]-2-(8-methyl-5-oxo pyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide
MW: 403.431 | Formula: C23H21N3O4
H donors: 1 H acceptors: 3 LogP: 2.99 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)CNC(=O)CN1c2cc(C)ccc2Oc2c(C1=O)cccn2
InChi: 1S/C23H21N3O4/c1-15-5-10-20-19(12-15)26(23(28)18-4-3-11-24-22(18)30-20)14-21(27)25-13-16-6-8-17(29-2)9-7-16/h3-12H,13-14H2,1-2H3,(H,25,27)
InChiKey: MZKORWLXMKPFCA-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-[(4-methoxyphenyl)methyl]-2-(8-methyl-5-oxo-pyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide
N-[(4-methoxyphenyl)methyl]-2-(8-methyl-5-oxo-6-pyrido[2,3-b][1,5]benzoxazepinyl)acetamide
2-(5-keto-8-methyl-pyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(4-methoxybenzyl)acetamide
N-[(4-methoxyphenyl)methyl]-2-(8-methyl-5-oxo-pyrido[2,3-b][1,5]benzoxazepin-6-yl)ethanamide
E645-0381
NCGC00124157-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	thyroid hormone receptor, beta	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus multilocularis	thyroid hormone receptor alpha	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	expressed protein	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830

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 %
Brugia malayi	photoreceptor-specific nuclear receptor	thyroid hormone receptor, beta	461 aa	414 aa	24.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0365	0.0418
Schistosoma mansoni	hypothetical protein	0.0152	0.9226	0.9226
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0365	0.0365
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0365	0.0418
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0365	0.0418
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0365	0.0418
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0365	0.0418
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0365	0.0395
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0214	0.0232
Brugia malayi	MH2 domain containing protein	0.001	0.0214	0.0245
Brugia malayi	ecdysteroid receptor	0.0012	0.0365	0.0418
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0365	0.0365
Schistosoma mansoni	smad1 5 8 and	0.001	0.0214	0.0214
Schistosoma mansoni	smad1 5 8 and	0.001	0.0214	0.0214
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0152	0.9226	0.9226
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0365	0.0418
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0365	0.0418
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0365	0.0365
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0365	0.0365
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0365	0.0365
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0365	0.0418
Schistosoma mansoni	thyroid hormone receptor	0.0164	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0365	0.0365
Echinococcus granulosus	Smad4	0.001	0.0214	0.0232
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0365	0.0418
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0365	0.0365
Brugia malayi	MH2 domain containing protein	0.0144	0.8729	1
Brugia malayi	MH1 domain containing protein	0.001	0.0214	0.0245
Schistosoma mansoni	smad	0.001	0.0214	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0365	0.0418
Brugia malayi	nuclear hormone receptor	0.0012	0.0365	0.0418
Schistosoma mansoni	Smad4	0.001	0.0214	0.0214
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0365	0.0418
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0365	0.0365
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0365	0.0418
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0214	0.0214
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0365	0.0395
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0365	0.0365
Brugia malayi	MH1 domain containing protein	0.001	0.0214	0.0245
Echinococcus granulosus	smad	0.001	0.0214	0.0232
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0365	0.0418
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0365	0.0395
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.8729	1
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.0365	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0365	0.0365
Brugia malayi	MH2 domain containing protein	0.001	0.0214	0.0245
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0365	0.0365
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0365	0.0418
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0365	0.0395
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0214	0.0232
Onchocerca volvulus		0.0012	0.0365	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0365	0.0418
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0365	0.0418
Schistosoma mansoni	smad1 5 8 and	0.001	0.0214	0.0214
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0365	0.0395
Echinococcus multilocularis	Smad4	0.001	0.0214	0.0214
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.0365	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0365	0.0365
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0365	0.0418
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0365	0.0395
Brugia malayi	steroid hormone receptor	0.0012	0.0365	0.0418
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0365	0.0418
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0214	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0365	0.0418
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0365	0.0418
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0365	0.0418
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0152	0.9226	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0365	0.0395
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0365	0.0418
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0365	0.0395
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0365	0.0418
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.0365	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0365	0.0365
Loa Loa (eye worm)	Smad1	0.001	0.0214	0.0245
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0365	0.0418
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0365	0.0418
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0365	0.0365
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0365	0.0418
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0365	0.0365
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0365	0.0418
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0365	0.0365
Echinococcus multilocularis	smad	0.001	0.0214	0.0214
Brugia malayi	Smad1	0.001	0.0214	0.0245
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0365	0.0418
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0214	0.0214
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0365	0.0418
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0365	0.0365
Schistosoma mansoni	coup transcription factor	0.0012	0.0365	0.0365
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0365	0.0418
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0214	0.0214
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0214	0.0245
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0365	0.0365
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0365	0.0418
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0365	0.0395
Schistosoma mansoni	thyroid hormone receptor	0.0164	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0365	0.0418
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0365	0.0418
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.8729	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.6234 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)	= 19.9526 um	PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 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

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: CHEMBL1443463

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 1349135