TDR Targets

Basic information

Technical information

TDR Targets ID: 1398782
Name: 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-ox oethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1, 4-benzoxazin-3-one
MW: 542.647 | Formula: C27H34N4O6S
H donors: 0 H acceptors: 4 LogP: 2.58 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccccc1N1CCN(CC1)C(=O)CN1C(=O)COc2c1cc(cc2)S(=O)(=O)N1CCC(CC1)C
InChi: 1S/C27H34N4O6S/c1-20-9-11-30(12-10-20)38(34,35)21-7-8-25-23(17-21)31(27(33)19-37-25)18-26(32)29-15-13-28(14-16-29)22-5-3-4-6-24(22)36-2/h3-8,17,20H,9-16,18-19H2,1-2H3
InChiKey: PFRHSBRCOGMZQH-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-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]-6-[(4-methyl-1-piperidyl)sulfonyl]-1,4-benzoxazin-3-one
4-[2-[4-(2-methoxyphenyl)-1-piperazinyl]-2-oxoethyl]-6-[(4-methyl-1-piperidinyl)sulfonyl]-1,4-benzoxazin-3-one
4-[2-keto-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[(4-methyl-1-piperidyl)sulfonyl]-1,4-benzoxazin-3-one
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one
NCGC00112020-01
C700-0809

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0037	0.0041	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0037	0.0041	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0037	0.0041	0.5
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0536	0.1633	0.1633
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0033	0.0029	0.0029
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0033	0.0029	0.0029
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0037	0.0041	0.5
Toxoplasma gondii	hypothetical protein	0.0536	0.1633	0.6321
Schistosoma mansoni	hypothetical protein	0.0037	0.0041	0.0041
Onchocerca volvulus		0.0826	0.256	0.256
Brugia malayi	Cytochrome P450 family protein	0.0118	0.03	0.03
Schistosoma mansoni	voltage-gated potassium channel	0.0033	0.0029	0.0029
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0536	0.1633	0.1633
Schistosoma mansoni	hexokinase	0.0826	0.256	0.256
Loa Loa (eye worm)	CYP4Cod1	0.0056	0.01	0.01
Schistosoma mansoni	voltage-gated potassium channel	0.0126	0.0324	0.0324
Echinococcus multilocularis	hexokinase	0.0826	0.256	0.256
Trypanosoma cruzi	cytochrome P450, putative	0.0056	0.01	0.0236
Echinococcus granulosus	sodium and chloride dependent glycine	0.0536	0.1633	0.1633
Brugia malayi	hexokinase	0.0826	0.256	0.256
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0037	0.0041	0.5
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0536	0.1633	0.1633
Brugia malayi	hexokinase type II	0.0263	0.0761	0.0761
Plasmodium falciparum	hexokinase	0.0826	0.256	1
Onchocerca volvulus		0.0536	0.1633	0.1633
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0108	0.0266	0.5
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0536	0.1633	0.1633
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0037	0.0041	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0037	0.0041	0.5
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0536	0.1633	0.1633
Echinococcus multilocularis	hexokinase	0.0826	0.256	0.256
Echinococcus multilocularis	hexokinase	0.0826	0.256	0.256
Echinococcus granulosus	voltage gated potassium channel	0.0033	0.0029	0.0029
Toxoplasma gondii	hexokinase	0.0826	0.256	1
Brugia malayi	Hexokinase family protein	0.0518	0.1577	0.1577
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0536	0.1633	0.1633
Loa Loa (eye worm)	hypothetical protein	0.0263	0.0761	0.0761
Loa Loa (eye worm)	hypothetical protein	0.0536	0.1633	0.1633
Echinococcus multilocularis		0.0037	0.0041	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0536	0.1633	0.1633
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0037	0.0041	0.5
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0037	0.0041	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0037	0.0041	0.5
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0536	0.1633	0.6321
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0037	0.0041	0.5
Loa Loa (eye worm)	hypothetical protein	0.01	0.0242	0.0242
Loa Loa (eye worm)	hexokinase type II	0.0826	0.256	0.256
Onchocerca volvulus		0.0826	0.256	0.256
Entamoeba histolytica	hexokinase 2	0.0826	0.256	0.5
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0536	0.1633	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0037	0.0041	0.5
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0536	0.1633	0.1633
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0536	0.1633	0.1633
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0536	0.1633	0.1633
Entamoeba histolytica	hexokinase 1	0.0826	0.256	0.5
Schistosoma mansoni	cytochrome P450	0.0037	0.0041	0.0041
Loa Loa (eye worm)	cytochrome P450 family protein	0.0118	0.03	0.03
Schistosoma mansoni	sodium/chloride dependent transporter	0.0536	0.1633	0.1633
Loa Loa (eye worm)	cytochrome P450 family protein	0.0056	0.01	0.01
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0115	0.029	0.029
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0037	0.0041	0.5
Echinococcus granulosus	cytochrome P450 2K1	0.0037	0.0041	0.0041
Loa Loa (eye worm)	hexokinase	0.0826	0.256	0.256
Mycobacterium leprae	Conserved hypothetical protein	0.0037	0.0041	0.5
Brugia malayi	Cytochrome P450 family protein	0.0056	0.01	0.01
Schistosoma mansoni	voltage-gated potassium channel	0.0033	0.0029	0.0029
Plasmodium vivax	hexokinase, putative	0.0826	0.256	1
Onchocerca volvulus		0.0826	0.256	0.256
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0536	0.1633	0.1633
Loa Loa (eye worm)	cytochrome P450	0.0037	0.0041	0.0041
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0536	0.1633	0.1633
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0037	0.0041	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0115	0.029	0.029
Brugia malayi	hypothetical protein	0.0536	0.1633	0.1633
Echinococcus granulosus	hexokinase	0.0826	0.256	0.256
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0536	0.1633	0.1633
Brugia malayi	Cytochrome P450 family protein	0.0037	0.0041	0.0041
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0536	0.1633	0.1633
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0108	0.0266	0.5
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0536	0.1633	0.1633
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0037	0.0041	0.5
Loa Loa (eye worm)	hypothetical protein	0.0536	0.1633	0.1633
Echinococcus granulosus	sodium and chloride dependent glycine	0.0536	0.1633	0.1633
Brugia malayi	Hexokinase family protein	0.0826	0.256	0.256
Mycobacterium leprae	putative cytochrome p450	0.0037	0.0041	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0037	0.0041	0.5
Leishmania major	hexokinase, putative	0.0826	0.256	1
Loa Loa (eye worm)	hexokinase	0.0518	0.1577	0.1577
Trypanosoma brucei	cytochrome P450, putative	0.0056	0.01	0.0236
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0536	0.1633	0.1633
Loa Loa (eye worm)	hypothetical protein	0.0564	0.1721	0.1721
Echinococcus granulosus	hexokinase	0.0826	0.256	0.256
Loa Loa (eye worm)	hypothetical protein	0.0536	0.1633	0.1633
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0536	0.1633	0.1633
Trypanosoma cruzi	hexokinase, putative	0.0826	0.256	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0536	0.1633	0.1633
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0037	0.0041	0.5
Echinococcus granulosus	hexokinase type 2	0.0826	0.256	0.256
Leishmania major	cytochrome p450-like protein	0.0056	0.01	0.0236
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0536	0.1633	0.1633
Onchocerca volvulus		0.0518	0.1577	0.1577
Toxoplasma gondii	hypothetical protein	0.0536	0.1633	0.6321
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0536	0.1633	0.6321
Onchocerca volvulus	Hexokinase homolog	0.0518	0.1577	0.1577
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0536	0.1633	0.1633
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0536	0.1633	0.1633
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0037	0.0041	0.5
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0536	0.1633	0.1633
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0115	0.029	0.029
Trypanosoma brucei	hexokinase	0.0826	0.256	1
Loa Loa (eye worm)	hypothetical protein	0.0536	0.1633	0.1633
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0037	0.0041	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0056	0.01	1
Echinococcus multilocularis	voltage gated potassium channel	0.0033	0.0029	0.0029
Loa Loa (eye worm)	cytochrome P450 family protein	0.0056	0.01	0.01
Schistosoma mansoni	sodium/chloride dependent transporter	0.0536	0.1633	0.1633
Leishmania major	hexokinase, putative	0.0826	0.256	1
Onchocerca volvulus		0.0536	0.1633	0.1633
Loa Loa (eye worm)	hexokinase	0.0256	0.0739	0.0739
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0033	0.0029	0.0029
Trypanosoma brucei	hexokinase	0.0826	0.256	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0115	0.029	0.029
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0536	0.1633	0.1633
Trypanosoma cruzi	hexokinase, putative	0.0826	0.256	1
Loa Loa (eye worm)	hypothetical protein	0.0536	0.1633	0.1633
Echinococcus granulosus	hexokinase	0.0826	0.256	0.256
Trypanosoma brucei	hexokinase, putative	0.0826	0.256	1
Trypanosoma cruzi	cytochrome P450, putative	0.0056	0.01	0.0236
Brugia malayi	Cytochrome P450 family protein	0.0056	0.01	0.01
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0536	0.1633	0.1633
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0037	0.0041	0.5
Onchocerca volvulus		0.0536	0.1633	0.1633
Schistosoma mansoni	voltage-gated potassium channel	0.0126	0.0324	0.0324
Brugia malayi	cytochrome P450	0.0037	0.0041	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0029	0.0029
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0536	0.1633	0.1633
Loa Loa (eye worm)	hexokinase	0.0826	0.256	0.256
Echinococcus multilocularis	hexokinase type 2	0.0826	0.256	0.256
Brugia malayi	Hexokinase family protein	0.0256	0.0739	0.0739
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0536	0.1633	0.6321
Loa Loa (eye worm)	hypothetical protein	0.0263	0.0761	0.0761
Loa Loa (eye worm)	hypothetical protein	0.0536	0.1633	0.1633

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 28.1838 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)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]	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: CHEMBL1517648

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1398782