TDR Targets

Basic information

Technical information

TDR Targets ID: 449269
Name: (2R)-2-[benzyl-[4-(2-fluoranylethoxy)phenyl]s ulfonylamino]-N-hydroxy-3-methylbutanamide
MW: 423.489 | Formula: C20H25FN2O5S
H donors: 2 H acceptors: 4 LogP: 3.1 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: [18F]CCOc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)NO)C(C)C)Cc1ccccc1
InChi: 1S/C20H25FN2O5S/c1-15(2)19(20(24)22-25)23(14-16-6-4-3-5-7-16)29(26,27)18-10-8-17(9-11-18)28-13-12-21/h3-11,15,19,25H,12-14H2,1-2H3,(H,22,24)/t19-/m1/s1/i21-1
InChiKey: NSDMBIOAMTZMED-ZHRSLJBXSA-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)-2-[benzyl-[4-(2-fluoranylethoxy)phenyl]sulfonyl-amino]-3-methyl-butanehydroxamic acid
(2R)-2-[benzyl-[4-(2-fluoranylethoxy)phenyl]sulfonylamino]-3-methylbutanehydroxamic acid
(2R)-2-[[4-(2-fluoranylethoxy)phenyl]sulfonyl-(phenylmethyl)amino]-N-hydroxy-3-methyl-butanamide

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	retinoid-x-receptor (RXR)	0.0402	0.4143	0.8936
Schistosoma mansoni	polycystin 1-related	0.0156	0.0774	0.1669
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0344	0.3355	0.6682
Onchocerca volvulus		0.0402	0.4143	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.019	0.1229	0.2589
Echinococcus granulosus	thyroid hormone receptor alpha	0.019	0.1229	0.118
Brugia malayi	Matrixin family protein	0.0229	0.1771	0.3968
Loa Loa (eye worm)	hypothetical protein	0.019	0.1229	0.2589
Loa Loa (eye worm)	hypothetical protein	0.0212	0.1541	0.3383
Loa Loa (eye worm)	DR-78	0.019	0.1229	0.2589
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0402	0.4143	0.8723
Loa Loa (eye worm)	hypothetical protein	0.019	0.1229	0.2589
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0402	0.4143	1
Onchocerca volvulus	Matrilysin homolog	0.021	0.1511	0.2833
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0402	0.4143	1
Brugia malayi	nuclear hormone receptor	0.0402	0.4143	1
Loa Loa (eye worm)	doublecortin family protein	0.0156	0.0774	0.143
Schistosoma mansoni	nuclear hormone receptor	0.019	0.1229	0.2651
Schistosoma mansoni	thyroid hormone receptor	0.0402	0.4143	0.8936
Brugia malayi	Nuclear hormone receptor-like 1	0.0402	0.4143	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0402	0.4143	0.8936
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0402	0.4143	0.8936
Brugia malayi	Hemopexin family protein	0.0134	0.0471	0.0661
Loa Loa (eye worm)	hypothetical protein	0.019	0.1229	0.2589
Brugia malayi	Nuclear hormone receptor-like 1	0.0212	0.1541	0.3383
Onchocerca volvulus	Protein ultraspiracle homolog	0.0402	0.4143	1
Schistosoma mansoni	thyroid hormone receptor	0.0402	0.4143	0.8936
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.019	0.1229	0.0494
Brugia malayi	tailless protein	0.019	0.1229	0.2589
Echinococcus multilocularis	FTZ F1 alpha	0.0402	0.4143	0.3652
Onchocerca volvulus		0.0156	0.0774	0.0824
Brugia malayi	steroid hormone receptor	0.0402	0.4143	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0402	0.4143	0.8723
Loa Loa (eye worm)	hypothetical protein	0.0156	0.0774	0.143
Loa Loa (eye worm)	matrixin family protein	0.0229	0.1771	0.3968
Brugia malayi	Nuclear hormone receptor E75	0.019	0.1229	0.2589
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0402	0.4143	1
Onchocerca volvulus	Matrix metalloproteinase homolog	0.021	0.1511	0.2833
Onchocerca volvulus		0.0156	0.0774	0.0824
Brugia malayi	Nuclear hormone receptor E75	0.019	0.1229	0.2589
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.019	0.1229	0.0494
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0115	0.0211	0.5
Schistosoma mansoni	lipoxygenase	0.0438	0.4637	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.019	0.1229	0.2651
Brugia malayi	orphan nuclear receptor NR2E1	0.019	0.1229	0.2589
Loa Loa (eye worm)	matrixin family protein	0.021	0.1511	0.3307
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0402	0.4143	1
Brugia malayi	hypothetical protein	0.019	0.1229	0.2589
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0438	0.4637	0.4187
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0402	0.4143	0.8936
Echinococcus multilocularis	ecdysone induced protein 78C	0.0402	0.4143	0.3652
Echinococcus granulosus	FTZ F1 alpha	0.0402	0.4143	0.8723
Loa Loa (eye worm)	hypothetical protein	0.0212	0.1541	0.3383
Loa Loa (eye worm)	hypothetical protein	0.0212	0.1541	0.3383
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0402	0.4143	1
Schistosoma mansoni	loxhd1	0.0156	0.0774	0.1669
Brugia malayi	nuclear hormone receptor family member odr-7	0.019	0.1229	0.2589
Loa Loa (eye worm)	hypothetical protein	0.019	0.1229	0.2589
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0402	0.4143	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.019	0.1229	0.2589
Schistosoma mansoni	RAR-like nuclear receptor	0.0402	0.4143	0.8936
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.019	0.1229	0.2065
Schistosoma mansoni	hypothetical protein	0.0134	0.0471	0.1016
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0402	0.4143	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.019	0.1229	0.118
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0402	0.4143	0.3652
Loa Loa (eye worm)	hypothetical protein	0.019	0.1229	0.2589
Loa Loa (eye worm)	hypothetical protein	0.019	0.1229	0.2589
Loa Loa (eye worm)	hypothetical protein	0.0402	0.4143	1
Loa Loa (eye worm)	hypothetical protein	0.0402	0.4143	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0402	0.4143	1
Brugia malayi	hypothetical protein	0.0212	0.1541	0.3383
Onchocerca volvulus		0.019	0.1229	0.2065
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0438	0.4637	1
Onchocerca volvulus	Bile acid receptor homolog	0.0402	0.4143	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0402	0.4143	0.8936
Loa Loa (eye worm)	hypothetical protein	0.019	0.1229	0.2589
Brugia malayi	Nuclear hormone receptor-like 1	0.0212	0.1541	0.3383
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.019	0.1229	0.2651
Loa Loa (eye worm)	nuclear hormone receptor	0.019	0.1229	0.2589
Brugia malayi	nuclear hormone receptor	0.019	0.1229	0.2589
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0402	0.4143	0.8936
Schistosoma mansoni	rab6-interacting	0.0156	0.0774	0.1669
Echinococcus multilocularis	nuclear receptor nhr 48	0.019	0.1229	0.0494
Loa Loa (eye worm)	hypothetical protein	0.0402	0.4143	1
Brugia malayi	hypothetical protein	0.0156	0.0774	0.143
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0344	0.3355	0.2798
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0402	0.4143	0.3652
Loa Loa (eye worm)	hypothetical protein	0.0402	0.4143	1
Brugia malayi	Doublecortin family protein	0.0156	0.0774	0.143
Echinococcus granulosus	nuclear receptor nhr 48	0.019	0.1229	0.118
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0402	0.4143	0.8723
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0402	0.4143	0.3652
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0402	0.4143	1
Mycobacterium leprae	PROBABLE HYDROLASE	0.0115	0.0211	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0402	0.4143	1
Schistosoma mansoni	nuclear receptor	0.019	0.1229	0.2651
Schistosoma mansoni	coup transcription factor	0.0402	0.4143	0.8936
Plasmodium falciparum	LCCL domain-containing protein	0.0156	0.0774	0.5
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.019	0.1229	0.0494
Brugia malayi	nuclear receptor NHR-67	0.019	0.1229	0.2589
Schistosoma mansoni	zinc finger protein	0.019	0.1229	0.2651
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0402	0.4143	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0402	0.4143	0.8723
Loa Loa (eye worm)	hypothetical protein	0.019	0.1229	0.2589
Brugia malayi	photoreceptor-specific nuclear receptor	0.0402	0.4143	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0402	0.4143	0.3652
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0402	0.4143	0.3652
Plasmodium vivax	multidomain scavenger receptor, putative	0.0156	0.0774	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0402	0.4143	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0402	0.4143	0.8936
Schistosoma mansoni	nuclear receptor nhr-48	0.019	0.1229	0.2651
Brugia malayi	hypothetical protein	0.0212	0.1541	0.3383
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0402	0.4143	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0402	0.4143	0.8723
Brugia malayi	nuclear receptor RXR	0.019	0.1229	0.2589
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0212	0.1541	0.3324
Schistosoma mansoni	rab6-interacting	0.0156	0.0774	0.1669
Brugia malayi	nuclear receptor NHR-88	0.0402	0.4143	1
Loa Loa (eye worm)	hypothetical protein	0.0212	0.1541	0.3383
Loa Loa (eye worm)	hypothetical protein	0.0402	0.4143	1
Schistosoma mansoni	nuclear receptor	0.019	0.1229	0.2651
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.019	0.1229	0.0494
Loa Loa (eye worm)	hypothetical protein	0.019	0.1229	0.2589
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0402	0.4143	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.019	0.1229	0.0494
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0402	0.4143	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0402	0.4143	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0402	0.4143	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.019	0.1229	0.2065
Brugia malayi	ecdysone receptor	0.019	0.1229	0.2589
Loa Loa (eye worm)	hypothetical protein	0.019	0.1229	0.2589
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0402	0.4143	0.3652
Schistosoma mansoni	retinoic acid receptor RXR	0.0402	0.4143	0.8936
Loa Loa (eye worm)	nuclear receptor NHR-67	0.019	0.1229	0.2589
Brugia malayi	hypothetical protein	0.0156	0.0774	0.143
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0212	0.1541	0.1987
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.019	0.1229	0.118
Brugia malayi	nuclear receptor RXR	0.0212	0.1541	0.3383
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0402	0.4143	0.3652
Loa Loa (eye worm)	hypothetical protein	0.019	0.1229	0.2589
Brugia malayi	conserved hypotetical protein	0.019	0.1229	0.2589
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.019	0.1229	0.2589
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0402	0.4143	1
Brugia malayi	hypothetical protein	0.019	0.1229	0.2589
Loa Loa (eye worm)	hypothetical protein	0.0156	0.0774	0.143
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0402	0.4143	0.8723
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0212	0.1541	0.3324
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0402	0.4143	1
Onchocerca volvulus		0.019	0.1229	0.2065
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0212	0.1541	0.3383
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.019	0.1229	0.118
Mycobacterium ulcerans	hydrolase	0.0115	0.0211	0.5
Loa Loa (eye worm)	hypothetical protein	0.0212	0.1541	0.3383
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0402	0.4143	1
Loa Loa (eye worm)	hypothetical protein	0.019	0.1229	0.2589
Schistosoma mansoni	nuclear hormone receptor	0.0402	0.4143	0.8936
Echinococcus granulosus	Nuclear hormone receptor HR96	0.019	0.1229	0.118
Schistosoma mansoni	lipoxygenase	0.0156	0.0774	0.1669
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0402	0.4143	0.8723
Loa Loa (eye worm)	steroid hormone receptor	0.0402	0.4143	1
Loa Loa (eye worm)	hypothetical protein	0.0402	0.4143	1
Schistosoma mansoni	hypothetical protein	0.0156	0.0774	0.1669
Schistosoma mansoni	nuclear hormone receptor	0.019	0.1229	0.2651
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0402	0.4143	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0402	0.4143	0.8723
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0212	0.1541	0.0832
Brugia malayi	nuclear receptor NHR-88	0.019	0.1229	0.2589
Brugia malayi	Steroid receptor seven-up type 2	0.0402	0.4143	1
Loa Loa (eye worm)	hypothetical protein	0.0402	0.4143	1
Loa Loa (eye worm)	hypothetical protein	0.0402	0.4143	1
Loa Loa (eye worm)	hypothetical protein	0.019	0.1229	0.2589
Brugia malayi	ecdysteroid receptor	0.0402	0.4143	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Log D	= 2.02	Lipophilicity, log D of the compound	ChEMBL.	17956082
Stability (ADMET)	= 37 %	Stability in C57BL/6 mouse plasma at 13 to 38 MBq.kg^-1 after 20 mins	ChEMBL.	17956082
Stability (ADMET)	= 86 %	Stability in C57BL/6 mouse plasma at 13 to 38 MBq.kg^-1 after 2.5 mins	ChEMBL.	17956082
Stabilty (ADMET)	= 37 %	Stability in C57BL/6 mouse plasma at 13 to 38 MBq.kg^-1 after 20 mins	ChEMBL.	17956082
Stabilty (ADMET)	= 86 %	Stability in C57BL/6 mouse plasma at 13 to 38 MBq.kg^-1 after 2.5 mins	ChEMBL.	17956082
Tmax (ADMET)	= 1.5 min	Tmax in C57/Bl6 mouse kidney at 250 kBq/g bodyweight, iv administered as bolus dose by PET scanning	ChEMBL.	22540974

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: CHEMBL236167
PubChem: 23655323

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 449269