TDR Targets

Basic information

Technical information

TDR Targets ID: 418518
Name: (2S)-2-amino-N-(4-chloro-2,6-dimethylphenyl)- 3-methylbutanamide
MW: 254.756 | Formula: C13H19ClN2O
H donors: 2 H acceptors: 1 LogP: 2.91 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: N[C@H](C(=O)Nc1c(C)cc(cc1C)Cl)C(C)C
InChi: 1S/C13H19ClN2O/c1-7(2)11(15)13(17)16-12-8(3)5-10(14)6-9(12)4/h5-7,11H,15H2,1-4H3,(H,16,17)/t11-/m0/s1
InChiKey: OAKGNSAYGOTIJG-NSHDSACASA-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

(2S)-2-amino-N-(4-chloro-2,6-dimethyl-phenyl)-3-methyl-butanamide
(2S)-2-azanyl-N-(4-chloro-2,6-dimethyl-phenyl)-3-methyl-butanamide
(2S)-2-amino-N-(4-chloro-2,6-dimethyl-phenyl)-3-methyl-butyramide

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
Onchocerca volvulus	Protein ultraspiracle homolog	0.0058	1	1
Brugia malayi	follicle stimulating hormone receptor	0.0044	0.4733	0.4733
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0058	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0058	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0058	1	1
Brugia malayi	G protein-coupled receptor	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Echinococcus multilocularis	FTZ F1 alpha	0.0058	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0058	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Echinococcus multilocularis	ecdysone induced protein 78C	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0058	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0058	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0058	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0058	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0058	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0058	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0058	1	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0031	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	G-protein coupled receptor	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	cytochrome P450 family protein	0.0033	0.0603	0.0603
Brugia malayi	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0058	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0058	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0058	1	1
Loa Loa (eye worm)	neuropeptide F receptor	0.0044	0.4733	0.4733
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	melatonin receptor type 1A	0.0044	0.4733	0.4733
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0058	1	1
Brugia malayi	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0058	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0058	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0058	1	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0058	1	1
Brugia malayi	hypothetical protein	0.0044	0.4733	0.4733
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0058	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0058	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0058	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	Dopamine receptor protein 1	0.0044	0.4733	0.4733
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0044	0.4733	0.4733
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0058	1	1
Brugia malayi	larval opioid receptor	0.0044	0.4733	0.4733
Brugia malayi	G-protein coupled receptor	0.0044	0.4733	0.4733
Brugia malayi	sulfakinin receptor protein	0.0044	0.4733	0.4733
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0058	1	1
Trypanosoma cruzi	cytochrome P450, putative	0.0031	0	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0058	1	1
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0044	0.4733	0.4733
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	G protein-coupled receptor F59B2.13	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0058	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0058	1	1
Brugia malayi	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	Steroid receptor seven-up type 2	0.0058	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0058	1	1
Brugia malayi	steroid hormone receptor	0.0058	1	1
Loa Loa (eye worm)	G-protein coupled receptor	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	Nuclear hormone receptor-like 1	0.0058	1	1
Trypanosoma cruzi	cytochrome P450, putative	0.0031	0	0.5
Schistosoma mansoni	coup transcription factor	0.0058	1	1
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0044	0.4733	0.4733
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	Melatonin receptor type 1A	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0058	1	1
Brugia malayi	Cytochrome P450 family protein	0.0033	0.0603	0.0603
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0058	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0058	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	GnHR receptor homolog	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	Dopamine receptor	0.0044	0.4733	0.4733
Loa Loa (eye worm)	TYRA-2 protein	0.0044	0.4733	0.4733
Brugia malayi	putative neuropeptide receptor NPR1	0.0044	0.4733	0.4733
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0044	0.4733	0.4733
Schistosoma mansoni	nuclear hormone receptor	0.0058	1	1
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0044	0.4733	0.4733
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0058	1	1
Brugia malayi	AKH receptor	0.0044	0.4733	0.4733
Onchocerca volvulus	Bile acid receptor homolog	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Leishmania major	cytochrome p450-like protein	0.0031	0	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0058	1	1
Brugia malayi	putative neuropeptide receptor	0.0044	0.4733	0.4733
Brugia malayi	Dopamine receptor protein 2	0.0044	0.4733	0.4733
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0058	1	1
Loa Loa (eye worm)	neuropeptide F receptor	0.0044	0.4733	0.4733
Brugia malayi	nuclear hormone receptor	0.0058	1	1
Onchocerca volvulus		0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0044	0.4733	0.4733
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0044	0.4733	0.4733
Brugia malayi	G-protein coupled receptor	0.0044	0.4733	0.4733
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0058	1	1
Brugia malayi	Serotonin receptor	0.0044	0.4733	0.4733
Schistosoma mansoni	thyroid hormone receptor	0.0058	1	1
Brugia malayi	RE15519p	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	nuclear receptor NHR-88	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	neuropeptide F receptor	0.0044	0.4733	0.4733
Trypanosoma brucei	cytochrome P450, putative	0.0031	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	neuropeptide F receptor	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0058	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Brugia malayi	Serotonin receptor	0.0044	0.4733	0.4733
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0058	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0058	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0058	1	1
Brugia malayi	ORL1-like opioid receptor	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Schistosoma mansoni	retinoic acid receptor RXR	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4733	0.4733
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0058	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0058	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 17.2 s	Antinociceptive effect in Swiss Albino mouse assessed as licking latency at 50 mg/kg, sc after 15 mins by hot-plate test	ChEMBL.	17373780
Activity (functional)	= 17.2 s	Antinociceptive effect in Swiss Albino mouse assessed as licking latency at 50 mg/kg, sc after 15 mins by hot-plate test	ChEMBL.	17373780

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

PubChem: 16202992

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 418518