TDR Targets

Basic information

Technical information

TDR Targets ID: 1397888
Name: N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3-oxo- 1,4-benzoxazin-4-yl)propanamide
MW: 419.269 | Formula: C19H19BrN2O4
H donors: 1 H acceptors: 2 LogP: 2.46 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1CNC(=O)CCN1C(=O)COc2c1cccc2)Br
InChi: 1S/C19H19BrN2O4/c1-25-16-7-6-14(20)10-13(16)11-21-18(23)8-9-22-15-4-2-3-5-17(15)26-12-19(22)24/h2-7,10H,8-9,11-12H2,1H3,(H,21,23)
InChiKey: KPXYSWDVKDCUSX-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-[(5-bromo-2-methoxy-phenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
N-(5-bromo-2-methoxy-benzyl)-3-(3-keto-1,4-benzoxazin-4-yl)propionamide
EU-0097525
MLS000096121
N-(5-bromo-2-methoxybenzyl)-3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide
SMR000032069

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ATPase family, AAA domain containing 5	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
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
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 japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, 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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
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
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
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0097	0.0088
Brugia malayi	Angiotensin-converting enzyme family protein	0.0354	0.0874	0.0866
Plasmodium vivax	vivapain-2	0.0017	0.0009	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0017	0.0009	0.5
Toxoplasma gondii	peptidase family M13 protein	0.0054	0.0102	1
Entamoeba histolytica	cysteine protease, putative	0.0017	0.0009	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0106	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0032	0.0024
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0009	0.5
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0054	0.0102	0.0156
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0102	0.0094
Schistosoma mansoni	cellular tumor antigen P53	0.0052	0.0097	0.0147
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0009	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0009	0.5
Mycobacterium ulcerans	zinc metalloprotease	0.0054	0.0102	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.0066	0.0058
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0061	0.012	0.0112
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0009	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0069	0.006
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.2481	0.3767
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0009	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.0134	0.0125
Schistosoma mansoni	neprilysin-2 (M13 family)	0.0027	0.0034	0.0051
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.0134	0.0125
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0354	0.0874	0.0866
Echinococcus multilocularis	endothelin converting enzyme 1	0.0054	0.0102	0.0143
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0009	0.5
Brugia malayi	RNA binding protein	0.0066	0.0134	0.0125
Echinococcus granulosus	endothelin converting enzyme 1	0.0054	0.0102	0.0143
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0009	0.5
Echinococcus multilocularis	vesicular acetylcholine transporter	0.257	0.6572	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0102	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0069	0.006
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0009	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0009	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0134	0.0204
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0009	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0067	0.0135	0.0126
Leishmania major	cathepsin L-like protease	0.0067	0.0135	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0069	0.006
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0009	0.5
Mycobacterium leprae	probable zinc metalloprotease	0.0054	0.0102	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0009	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0134	0.0204
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0106	0.0097
Trypanosoma cruzi	cysteine peptidase, putative	0.0067	0.0135	0.0126
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0009	0.5
Loa Loa (eye worm)	peptidase family M13 containing protein	0.004	0.0066	0.0058
Onchocerca volvulus		0.0052	0.0097	0.0134
Entamoeba histolytica	cysteine proteinase, putative	0.0017	0.0009	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0106	0.0161
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0017	0.0009	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0067	0.0135	0.0126
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0027	0.0034	0.0051
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0009	0.5
Loa Loa (eye worm)	hypothetical protein	0.1995	0.5093	0.5089
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0009	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0106	0.0161
Loa Loa (eye worm)	peptidase family M13 containing protein	0.004	0.0066	0.0058
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0009	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0106	0.0148
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.0027	0.0034	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0069	0.006
Onchocerca volvulus		0.0027	0.0032	0.0036
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0017	0.0009	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0009	0.5
Trypanosoma cruzi	major cysteine proteinase, putative	0.0052	0.0098	0.009
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0134	0.0204
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0054	0.0102	0.0094
Leishmania major	cathepsin L-like protease	0.0067	0.0135	0.0126
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0106	0.0097
Echinococcus granulosus	tumor protein p63	0.0353	0.0871	0.1314
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0.0009	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0134	0.0204
Echinococcus granulosus	tar DNA binding protein	0.0066	0.0134	0.0191
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0134	0.0204
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0106	0.0161
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0102	0.0094
Echinococcus multilocularis	tumor protein p63	0.0353	0.0871	0.1314
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0106	0.0148
Leishmania major	cathepsin L-like protease	0.0067	0.0135	0.0126
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0009	0.5
Brugia malayi	Peptidase family M13 containing protein	0.0054	0.0102	0.0094
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0027	0.0034	0.0051
Loa Loa (eye worm)	RNA binding protein	0.0066	0.0134	0.0125
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0069	0.006
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0009	0.5
Echinococcus granulosus	vesicular acetylcholine transporter	0.257	0.6572	1
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.257	0.6572	1
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	0.1484	0.3778	0.5749
Schistosoma mansoni	cathepsin F (C01 family)	0.0017	0.0009	0.0013
Brugia malayi	TAR-binding protein	0.0066	0.0134	0.0125
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.027	0.0657	0.1
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0054	0.0102	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0017	0.0009	0.0013
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0017	0.0009	0.5
Schistosoma mansoni	vesicular acetylcholine transporter	0.257	0.6572	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0069	0.006
Loa Loa (eye worm)	hypothetical protein	0.004	0.0066	0.0058
Loa Loa (eye worm)	hypothetical protein	0.004	0.0066	0.0058
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0106	0.0148
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0017	0.0009	0.5
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0027	0.0034	0.0051
Brugia malayi	vesicular acetylcholine transporter unc-17	0.257	0.6572	0.6569
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.0134	0.0125
Entamoeba histolytica	cysteine proteinase, putative	0.0017	0.0009	0.5
Trypanosoma cruzi	cruzipain precursor, putative	0.0067	0.0135	0.0126
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.257	0.6572	0.6569
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0009	0.5
Plasmodium vivax	vivapain-2	0.0017	0.0009	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.0066	0.0058
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.0134	0.0191
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0009	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0.0009	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 195 um	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]	ChEMBL.	No reference
Potency (functional)	0.037 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)	10 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)	14.581 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)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1520362

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1397888