TDR Targets

Basic information

Technical information

TDR Targets ID: 1235631
Name: 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethy l]-2-methyl-1,4-benzoxazin-3-one
MW: 336.384 | Formula: C20H20N2O3
H donors: 0 H acceptors: 2 LogP: 2.94 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCCc2c1cccc2)CN1C(=O)C(C)Oc2c1cccc2
InChi: 1S/C20H20N2O3/c1-14-20(24)22(17-10-4-5-11-18(17)25-14)13-19(23)21-12-6-8-15-7-2-3-9-16(15)21/h2-5,7,9-11,14H,6,8,12-13H2,1H3
InChiKey: LXELRUULBXEOPL-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

4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-2-methyl-1,4-benzoxazin-3-one
4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-keto-ethyl]-2-methyl-1,4-benzoxazin-3-one
ASN 06911929
4-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-2-methyl-4H-benzo[1,4]oxazin-3-one
MLS000033465
SMR000007319

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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 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
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
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
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
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	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
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.0384	0.5974	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0384	0.5974	0.5974
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0226	0.3086	0.6299
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0154	0.1766	0.2957
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0154	0.1766	0.1766
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0125	0.1222	0.2495
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0117	0.1085	0.2215
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0115	0.1046	0.1751
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0115	0.1046	0.1751
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0214	0.2859	0.4787
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0117	0.1085	0.2215
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0261	0.3717	0.6931
Loa Loa (eye worm)	hypothetical protein	0.0384	0.5974	0.6775
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0117	0.1085	0.2215
Trypanosoma brucei	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0134	0.1397	0.2339
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0115	0.1046	0.2135
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0154	0.1766	0.1869
Leishmania major	developmentally regulated phosphoprotein-like protein	0.0384	0.5974	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0325	0.49	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0125	0.1225	0.205
Loa Loa (eye worm)	hypothetical protein	0.0111	0.0978	0.1109
Schistosoma mansoni	pyruvate dehydrogenase	0.0384	0.5974	0.5974
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0088	0.0544	0.111
Loa Loa (eye worm)	hypothetical protein	0.0214	0.2859	0.3243
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0125	0.1222	0.2495
Schistosoma mansoni	pyruvate dehydrogenase	0.0363	0.5582	0.5582
Trypanosoma cruzi	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0134	0.1397	0.2339
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0154	0.1766	0.3605
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0125	0.1222	0.2495
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0088	0.0544	0.111
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0226	0.3086	0.6299
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0154	0.1766	0.2957
Loa Loa (eye worm)	phosphatidylinositol 3	0.0539	0.8817	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0154	0.1766	0.2957
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0095	0.0681	0.139
Trypanosoma brucei	developmentally regulated phosphoprotein	0.0384	0.5974	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0154	0.1766	0.1766
Leishmania major	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0134	0.1397	0.2339
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0125	0.1222	0.2495
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0115	0.1046	0.2135
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0107	0.0891	0.1819
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0088	0.0544	0.111
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0325	0.49	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0088	0.0542	0.1105
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0307	0.4557	0.911
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0125	0.1222	0.2495
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.0384	0.5974	0.5974
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0604	1	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0384	0.5974	0.5974
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0325	0.49	0.8202
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0125	0.1225	0.205
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0154	0.1766	0.2957
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0162	0.1903	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0154	0.1766	0.1869
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0117	0.1085	0.2215
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0834	0.1702
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0149	0.1677	0.1637
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0096	0.0697	0.1422
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0115	0.1046	0.1751
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0117	0.1085	0.2215
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0154	0.1766	0.2957
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0214	0.2859	0.2859
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0088	0.0542	0.1105
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0078	0.0366	0.0612
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0096	0.0703	0.1177
Schistosoma mansoni	pyruvate dehydrogenase	0.0363	0.5582	0.5582
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0154	0.1766	0.2957
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0154	0.1766	0.3605
Giardia lamblia	GTOR	0.0154	0.1766	0.9047
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0117	0.1085	0.2215
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0115	0.1046	0.1046
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0096	0.0697	0.1422
Toxoplasma gondii	pyruvate dehydrogenase kinase, putative	0.0134	0.1397	0.4436
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0214	0.2859	0.2859
Loa Loa (eye worm)	phosphatidylinositol 3	0.0154	0.1766	0.2003
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0133	0.1378	0.2812
Loa Loa (eye worm)	phosphatidylinositol 3	0.0096	0.0703	0.0797
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0154	0.1766	0.2957
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0325	0.49	1
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0278	0.4038	0.6759
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0325	0.49	0.8202
Brugia malayi	kinase, mitochondrial precursor	0.0384	0.5974	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0154	0.1766	0.1766
Entamoeba histolytica	hypothetical protein	0.0261	0.3717	0.6931
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0117	0.1085	0.2215
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.007	0.0213	0.0356
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0154	0.1766	0.3605
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0115	0.1046	0.2135
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0156	0.1789	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0088	0.0542	0.1105
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0325	0.49	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0125	0.1225	0.205
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0325	0.49	0.8202
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0604	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0088	0.0544	0.111
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0096	0.0697	0.1422
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0095	0.0681	0.139

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	9.285 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)	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)	16.3535 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
Potency (functional)	= 89.1251 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
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: CHEMBL1312832

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 1235631