TDR Targets

Basic information

Technical information

TDR Targets ID: 1524110
Name: 2-[(1R)-3-amino-1-phenylpropyl]sulfanyl-6-met hylpyridine-3-carbonitrile
MW: 283.391 | Formula: C16H17N3S
H donors: 1 H acceptors: 2 LogP: 2.76 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: NCC[C@H](c1ccccc1)Sc1nc(C)ccc1C#N
InChi: 1S/C16H17N3S/c1-12-7-8-14(11-18)16(19-12)20-15(9-10-17)13-5-3-2-4-6-13/h2-8,15H,9-10,17H2,1H3/t15-/m1/s1
InChiKey: LDAUFMYFIINTDH-OAHLLOKOSA-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

2-[(1R)-3-amino-1-phenyl-propyl]sulfanyl-6-methyl-pyridine-3-carbonitrile
2-[[(1R)-3-amino-1-phenylpropyl]thio]-6-methyl-3-pyridinecarbonitrile
2-[[(1R)-3-amino-1-phenyl-propyl]thio]-6-methyl-nicotinonitrile

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	RAR-like nuclear receptor	0.0029	0.0159	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0666	0.0666
Loa Loa (eye worm)	carboxylesterase	0.0045	0.0666	0.0666
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0343	1	1
Schistosoma mansoni	coup transcription factor	0.0029	0.0159	0.0159
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0029	0.0159	0.0159
Echinococcus multilocularis	acetylcholinesterase	0.0265	0.7563	0.7563
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0666	0.0666
Loa Loa (eye worm)	TOPoisomerase family member	0.0062	0.1218	0.1218
Echinococcus multilocularis	FTZ F1 alpha	0.0029	0.0159	0.0159
Echinococcus multilocularis	Niemann Pick C1 protein	0.0148	0.388	0.388
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0029	0.0159	0.0159
Plasmodium falciparum	DNA topoisomerase 2	0.0062	0.1218	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0666	0.0666
Echinococcus granulosus	FTZ F1 alpha	0.0029	0.0159	0.0159
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0265	0.7563	0.7563
Schistosoma mansoni	DNA topoisomerase II	0.0062	0.1218	0.1218
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0029	0.0159	0.0159
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0029	0.0159	0.0159
Echinococcus multilocularis	protein patched	0.0044	0.065	0.065
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0666	0.0666
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0045	0.0666	0.0666
Schistosoma mansoni	retinoic acid receptor RXR	0.0029	0.0159	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0961	0.0961
Leishmania major	DNA topoisomerase ii	0.0056	0.1021	1
Loa Loa (eye worm)	carboxylesterase	0.0045	0.0666	0.0666
Schistosoma mansoni	nuclear hormone receptor	0.0029	0.0159	0.0159
Echinococcus multilocularis	ecdysone induced protein 78C	0.0029	0.0159	0.0159
Schistosoma mansoni	acetylcholinesterase	0.0045	0.0666	0.0666
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0029	0.0159	0.0159
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0062	0.1218	0.1218
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0056	0.1021	1
Brugia malayi	Carboxylesterase family protein	0.0045	0.0666	0.0666
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0045	0.0666	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0029	0.0159	0.0159
Schistosoma mansoni	hypothetical protein	0.0043	0.06	0.06
Brugia malayi	Niemann-Pick C1 protein precursor	0.0103	0.2494	0.2494
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0029	0.0159	0.0159
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0045	0.0666	0.5
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0105	0.2544	0.2544
Echinococcus granulosus	sterol regulatory element binding protein	0.0044	0.065	0.065
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0666	0.0666
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0044	0.065	0.065
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0127	0.0127
Echinococcus granulosus	para nitrobenzyl esterase	0.0045	0.0666	0.0666
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0159	0.0159
Echinococcus multilocularis	protein dispatched 1	0.0051	0.0845	0.0845
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0029	0.0159	0.0159
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0029	0.0159	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0265	0.7563	0.7563
Echinococcus multilocularis	acetylcholinesterase	0.0265	0.7563	0.7563
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0029	0.0159	0.0159
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0045	0.0666	0.0666
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0029	0.0159	0.0159
Giardia lamblia	DNA topoisomerase II	0.006	0.1132	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0029	0.0159	0.0159
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0029	0.0159	0.0159
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0045	0.0666	0.5
Brugia malayi	nuclear receptor NHR-88	0.0029	0.0159	0.0159
Brugia malayi	nuclear hormone receptor	0.0029	0.0159	0.0159
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0056	0.1021	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0029	0.0159	0.0159
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0062	0.1218	0.1218
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0159	0.0159
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0045	0.0666	0.0666
Schistosoma mansoni	hypothetical protein	0.0043	0.06	0.06
Echinococcus granulosus	geminin	0.0171	0.4599	0.4599
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0045	0.0666	0.0666
Echinococcus granulosus	BC026374 protein S09 family	0.0045	0.0666	0.0666
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0127	0.0127
Brugia malayi	hypothetical protein	0.0045	0.0666	0.0666
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0029	0.0159	0.0159
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0029	0.0159	0.0159
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0029	0.0159	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0159	0.0159
Trichomonas vaginalis	DNA topoisomerase II, putative	0.0062	0.1218	1
Echinococcus granulosus	acetylcholinesterase	0.0265	0.7563	0.7563
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0159	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0103	0.2494	0.2494
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0029	0.0159	0.0159
Brugia malayi	steroid hormone receptor	0.0029	0.0159	0.0159
Onchocerca volvulus		0.0045	0.0666	0.9715
Echinococcus multilocularis	expressed conserved protein	0.0097	0.2298	0.2298
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0029	0.0159	0.0159
Loa Loa (eye worm)	acetylcholinesterase 1	0.0265	0.7563	0.7563
Schistosoma mansoni	BC026374 protein (S09 family)	0.0045	0.0666	0.0666
Brugia malayi	Probable DNA topoisomerase II	0.0062	0.1218	0.1218
Onchocerca volvulus		0.0045	0.0666	0.9715
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0103	0.2494	1
Schistosoma mansoni	hypothetical protein	0.0043	0.06	0.06
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0666	0.0666
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0029	0.0159	0.0159
Echinococcus granulosus	ecdysone induced protein 78C	0.0029	0.0159	0.0159
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0029	0.0159	0.0159
Schistosoma mansoni	hypothetical protein	0.0171	0.4599	0.4599
Trichomonas vaginalis	spcc417.12 protein, putative	0.0045	0.0666	0.0284
Onchocerca volvulus		0.0045	0.0666	0.9715
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0029	0.0159	0.0159
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0045	0.0681	1
Brugia malayi	Carboxylesterase family protein	0.0045	0.0666	0.0666
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0029	0.0159	0.0159
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0029	0.0159	0.0159
Echinococcus multilocularis	para nitrobenzyl esterase	0.0045	0.0666	0.0666
Echinococcus granulosus	Protein patched homolog 1	0.0044	0.065	0.065
Plasmodium vivax	DNA topoisomerase II, putative	0.0062	0.1218	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0029	0.0159	0.0159
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0029	0.0159	0.0159
Trypanosoma brucei	DNA topoisomerase II alpha, putative	0.0056	0.1021	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0045	0.0666	0.5
Loa Loa (eye worm)	hypothetical protein	0.0265	0.7563	0.7563
Echinococcus granulosus	carboxylesterase 5A	0.0265	0.7563	0.7563
Echinococcus multilocularis	neuroligin	0.0045	0.0666	0.0666
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0029	0.0159	0.0159
Echinococcus multilocularis	carboxylesterase 5A	0.0265	0.7563	0.7563
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0159	0.0159
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0029	0.0159	0.0159
Schistosoma mansoni	gliotactin	0.0045	0.0666	0.0666
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0045	0.0666	0.0666
Loa Loa (eye worm)	carboxylesterase	0.0265	0.7563	0.7563
Brugia malayi	Nuclear hormone receptor-like 1	0.0029	0.0159	0.0159
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0029	0.0159	0.0159
Trypanosoma brucei	DNA topoisomerase II beta, putative	0.0056	0.1021	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0029	0.0159	0.0159
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0029	0.0159	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0666	0.0666
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0029	0.0159	0.0159
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0045	0.0666	0.0284
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0062	0.1218	0.1218
Echinococcus granulosus	expressed conserved protein	0.0097	0.2298	0.2298
Loa Loa (eye worm)	hypothetical protein	0.0044	0.065	0.065
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0029	0.0159	0.0159
Echinococcus multilocularis	sterol regulatory element binding protein	0.0044	0.065	0.065
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0029	0.0159	0.0159
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0343	1	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0159	0.0159
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0029	0.0159	0.0159
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0029	0.0159	0.0159
Echinococcus granulosus	neuroligin	0.0045	0.0666	0.0666
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0343	1	1
Brugia malayi	ecdysteroid receptor	0.0029	0.0159	0.0159
Schistosoma mansoni	patched 1	0.0044	0.065	0.065
Toxoplasma gondii	DNA topoisomerase 2, putative	0.0062	0.1218	0.5
Brugia malayi	Carboxylesterase family protein	0.0045	0.0666	0.0666
Echinococcus granulosus	acetylcholinesterase	0.0265	0.7563	0.7563
Brugia malayi	Carboxylesterase family protein	0.0265	0.7563	0.7563
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0029	0.0159	0.0159
Brugia malayi	Carboxylesterase family protein	0.0045	0.0666	0.0666
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0159	0.0159
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.0045	0.0681	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0029	0.0159	0.0159
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0029	0.0159	0.0159
Onchocerca volvulus		0.0045	0.0666	0.9715
Chlamydia trachomatis	DNA gyrase subunit B	0.0034	0.0324	0.5
Schistosoma mansoni	hypothetical protein	0.0171	0.4599	0.4599
Schistosoma mansoni	thyroid hormone receptor	0.0029	0.0159	0.0159
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0045	0.0681	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0159	0.0159
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0029	0.0159	0.0159
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0062	0.1218	0.1218
Brugia malayi	Carboxylesterase family protein	0.0265	0.7563	0.7563
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0575	0.0575
Echinococcus multilocularis	Niemann Pick C1 protein	0.0103	0.2494	0.2494
Echinococcus granulosus	Niemann Pick C1 protein	0.0103	0.2494	0.2494
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0045	0.0666	0.0666
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0575	0.0575
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0343	1	1
Onchocerca volvulus		0.0045	0.0666	0.9715
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0045	0.0666	0.0666
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0029	0.0159	0.0159
Loa Loa (eye worm)	steroid hormone receptor	0.0029	0.0159	0.0159
Echinococcus granulosus	Niemann Pick C1 protein	0.0148	0.388	0.388
Echinococcus multilocularis	geminin	0.0171	0.4599	0.4599
Brugia malayi	photoreceptor-specific nuclear receptor	0.0029	0.0159	0.0159
Schistosoma mansoni	thyroid hormone receptor	0.0029	0.0159	0.0159
Schistosoma mansoni	hypothetical protein	0.0043	0.06	0.06
Brugia malayi	CHE-14 protein	0.0044	0.065	0.065
Brugia malayi	Steroid receptor seven-up type 2	0.0029	0.0159	0.0159

Activities

No activities found for this compound.

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: CHEMBL1789327

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 1524110