TDR Targets

Basic information

Technical information

TDR Targets ID: 223041
Name: (2R)-1-[[4-(4-fluorophenyl)-3,6-dihydro-2H-py ridin-1-yl]sulfonyl]-N-hydroxy-4-(morpholine- 4-carbonyl)piperazine-2-carboxamide
MW: 497.54 | Formula: C21H28FN5O6S
H donors: 2 H acceptors: 5 LogP: -0.81 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)[C@H]1CN(CCN1S(=O)(=O)N1CCC(=CC1)c1ccc(cc1)F)C(=O)N1CCOCC1
InChi: 1S/C21H28FN5O6S/c22-18-3-1-16(2-4-18)17-5-7-26(8-6-17)34(31,32)27-10-9-25(15-19(27)20(28)23-30)21(29)24-11-13-33-14-12-24/h1-5,19,30H,6-15H2,(H,23,28)/t19-/m1/s1
InChiKey: GGFKIIWUVMOESL-LJQANCHMSA-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

(2R)-1-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-4-(morpholine-4-carbonyl)piperazine-2-carbohydroxamic acid
(2R)-1-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-4-[morpholino(oxo)methyl]-2-piperazinecarbohydroxamic acid
(2R)-1-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-N-hydroxy-4-morpholin-4-ylcarbonyl-piperazine-2-carboxamide
(2R)-1-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-4-(morpholino-oxomethyl)-2-piperazinecarbohydroxamic acid

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
Schistosoma mansoni	thyroid hormone receptor	0.0008	0.0065	0.0141
Echinococcus multilocularis	FTZ F1 alpha	0.0008	0.0065	0.0065
Brugia malayi	steroid hormone receptor	0.0008	0.0065	0.0141
Brugia malayi	ecdysteroid receptor	0.0008	0.0065	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0065	0.0141
Schistosoma mansoni	hypothetical protein	0.0026	0.0374	0.0803
Schistosoma mansoni	nuclear hormone receptor	0.0008	0.0065	0.0141
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0037	0.0554	0.1191
Schistosoma mansoni	aldehyde dehydrogenase	0.0046	0.0719	0.1544
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0276	0.4655	1
Echinococcus granulosus	cpg binding protein	0.0024	0.0343	0.0738
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0008	0.0065	0.0141
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0023	0.0321	0.0689
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0008	0.0065	0.0141
Brugia malayi	Nuclear hormone receptor-like 1	0.0008	0.0065	0.0141
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0049	0.0049
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0008	0.0065	0.0141
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0008	0.0065	0.0141
Schistosoma mansoni	cpg binding protein	0.0024	0.0343	0.0738
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0049	0.0763	0.1639
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0046	0.0719	0.1544
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0006	0.0025	0.0025
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0006	0.0025	0.0025
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0008	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0065	0.0141
Brugia malayi	nuclear hormone receptor	0.0008	0.0065	0.0141
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0011	0.0123	0.0123
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0276	0.4655	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0036	0.0546	0.1173
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0046	0.0719	0.1018
Brugia malayi	eukaryotic initiation factor 4A	0.0276	0.4655	1
Schistosoma mansoni	hypothetical protein	0.0025	0.035	0.0752
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0008	0.0065	0.0141
Schistosoma mansoni	aldehyde dehydrogenase	0.0046	0.0719	0.1544
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0276	0.4655	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0026	0.0374	0.0374
Brugia malayi	hypothetical protein	0.0026	0.0374	0.0803
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0008	0.0065	0.0065
Leishmania major	eukaryotic initiation factor 4a, putative	0.0276	0.4655	1
Brugia malayi	F/Y-rich N-terminus family protein	0.0007	0.0047	0.0101
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0008	0.0065	0.0141
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0008	0.0065	0.0141
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0037	0.0554	0.1191
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0008	0.0065	0.0141
Plasmodium vivax	RNA helicase-1, putative	0.0276	0.4655	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0008	0.0065	0.0141
Brugia malayi	Steroid receptor seven-up type 2	0.0008	0.0065	0.0141
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0008	0.0065	0.0065
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0008	0.0065	0.0065
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0008	0.0065	0.0141
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0008	0.0065	0.0141
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0006	0.0025	0.0053
Schistosoma mansoni	cpg binding protein	0.0024	0.0343	0.0738
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0006	0.0025	0.0053
Schistosoma mansoni	hypothetical protein	0.0011	0.0123	0.0264
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0011	0.0123	0.0264
Loa Loa (eye worm)	hypothetical protein	0.002	0.0273	0.0586
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0123	0.0264
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0026	0.0374	0.0803
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0276	0.4655	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0046	0.0719	0.0719
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0065	0.0141
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0276	0.4655	0.4655
Brugia malayi	Latrophilin receptor protein 2	0.0011	0.0123	0.0264
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0276	0.4655	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0008	0.0065	0.0141
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0036	0.0546	0.1173
Brugia malayi	photoreceptor-specific nuclear receptor	0.0008	0.0065	0.0141
Schistosoma mansoni	hypothetical protein	0.0011	0.0123	0.0264
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0046	0.0719	0.5
Schistosoma mansoni	hypothetical protein	0.0011	0.0123	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0065	0.0141
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0008	0.0065	0.0141
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0008	0.0065	0.0141
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0276	0.4655	1
Echinococcus granulosus	GPCR family 2	0.0011	0.0123	0.0264
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0011	0.0123	0.0264
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0037	0.0554	0.1191
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0276	0.4655	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0011	0.0123	0.0123
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0065	0.0141
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0036	0.0546	0.1173
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0008	0.0065	0.0141
Toxoplasma gondii	aldehyde dehydrogenase	0.0046	0.0719	0.1018
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0008	0.0065	0.0141
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0037	0.0554	0.1191
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0065	0.0141
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0276	0.4655	1
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0276	0.4655	1
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0009	0.0082	0.0176
Schistosoma mansoni	transcription factor LCR-F1	0.0026	0.0374	0.0803
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0008	0.0065	0.0141
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0008	0.0065	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0546	0.1173
Echinococcus multilocularis	GPCR, family 2	0.0011	0.0123	0.0123
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0008	0.0065	0.0065
Brugia malayi	CXXC zinc finger family protein	0.0023	0.0321	0.0689
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0008	0.0065	0.0141
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0037	0.0554	0.1191
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0008	0.0065	0.0141
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0009	0.0082	0.0082
Loa Loa (eye worm)	steroid hormone receptor	0.0008	0.0065	0.0141
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0276	0.4655	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0008	0.0065	0.0065
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0046	0.0719	0.5
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0006	0.0025	0.0053
Schistosoma mansoni	hypothetical protein	0.0011	0.0123	0.0264
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0008	0.0065	0.0065
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0049	0.0105
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0276	0.4655	1
Brugia malayi	hypothetical protein	0.002	0.0273	0.0586
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0037	0.0554	0.0554
Echinococcus granulosus	FTZ F1 alpha	0.0008	0.0065	0.0141
Schistosoma mansoni	hypothetical protein	0.0129	0.2136	0.459
Brugia malayi	hypothetical protein	0.0013	0.015	0.0322
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0011	0.0123	0.0264
Schistosoma mansoni	hypothetical protein	0.0129	0.2136	0.459
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0008	0.0065	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0065	0.0141
Onchocerca volvulus		0.0023	0.0321	0.0557
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0276	0.4655	1
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0065	0.0141
Echinococcus multilocularis	cpg binding protein	0.0024	0.0343	0.0343
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0008	0.0065	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0025	0.035	0.0752
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0008	0.0065	0.0141
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0008	0.0065	0.0141
Leishmania major	eukaryotic initiation factor 4a, putative	0.0276	0.4655	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0008	0.0065	0.0141
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0008	0.0065	0.0141
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0276	0.4655	1
Schistosoma mansoni	cpg binding protein	0.0023	0.0321	0.0689
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0008	0.0065	0.0141
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0008	0.0065	0.0141
Echinococcus granulosus	geminin	0.0129	0.2136	0.459
Schistosoma mansoni	hypothetical protein	0.0009	0.0082	0.0176
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0276	0.4655	0.4655
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0037	0.0554	0.0554
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0008	0.0065	0.0141
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0008	0.0065	0.0141
Echinococcus multilocularis	geminin	0.0129	0.2136	0.2136
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0044	0.0673	0.0915
Loa Loa (eye worm)	histone methyltransferase	0.0007	0.0049	0.0105
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0276	0.4655	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0037	0.0554	0.1191
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0008	0.0065	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0276	0.4655	1
Schistosoma mansoni	thyroid hormone receptor	0.0008	0.0065	0.0141
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0008	0.0065	0.0141
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0011	0.0123	0.0264
Echinococcus granulosus	ecdysone induced protein 78C	0.0008	0.0065	0.0141
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0276	0.4655	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0037	0.0554	0.1191
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0276	0.4655	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0008	0.0065	0.0065
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0046	0.0719	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0008	0.0065	0.0141
Treponema pallidum	ATP-dependent RNA helicase	0.0276	0.4655	0.5
Brugia malayi	nuclear receptor NHR-88	0.0008	0.0065	0.0141
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0008	0.0065	0.0141
Schistosoma mansoni	coup transcription factor	0.0008	0.0065	0.0141
Brugia malayi	latrophilin 2 splice variant baaae	0.0025	0.035	0.0752
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0008	0.0065	0.0141
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0008	0.0065	0.0141

Activities

Activity type	Activity value	Assay description	Source	Reference
AUC (ADMET)	= 7940 ng hr ml-1	Area under curve was determined in rat after oral administration at a concentration 30 mg/kg	ChEMBL.	14592482
IC50 (functional)	= 350 nM	Inhibitory activity of the compound against monomac6 (MM6) human monocytic cell line	ChEMBL.	14592482
IC50 (functional)	= 350 nM	Inhibitory activity of the compound against monomac6 (MM6) human monocytic cell line	ChEMBL.	14592482

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	14592482

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: CHEMBL339141
PubChem: 18727143

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 223041