TDR Targets

Basic information

Technical information

TDR Targets ID: 178998
Name: 2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)p henol
MW: 205.253 | Formula: C12H15NO2
H donors: 2 H acceptors: 1 LogP: 1.28 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1O)C1=CCNCC1
InChi: 1S/C12H15NO2/c1-15-12-8-10(2-3-11(12)14)9-4-6-13-7-5-9/h2-4,8,13-14H,5-7H2,1H3
InChiKey: WWAKCFYJVOQDNY-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

1,2,3,6-Tetrahydropyridine, 4-[4-hydroxy-5-methoxyphenyl]-
2-Methoxy-4-(1,2,3,6-tetrahydro-4-pyridinyl)phenol

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Dihydropteridine reductase	Starlite/ChEMBL	References
Homo sapiens	quinoid dihydropteridine reductase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania major	quinonoid dihydropteridine reductase	Get druggable targets OG5_131023	All targets in OG5_131023
Leishmania infantum	quinonoid dihydropteridine reductase	Get druggable targets OG5_131023	All targets in OG5_131023
Leishmania braziliensis	quinonoid dihydropteridine reductase	Get druggable targets OG5_131023	All targets in OG5_131023
Leishmania mexicana	quinonoid dihydropteridine reductase	Get druggable targets OG5_131023	All targets in OG5_131023
Echinococcus granulosus	NADP binding domain	Get druggable targets OG5_131023	All targets in OG5_131023
Trypanosoma cruzi	quinonoid dihydropteridine reductase, putative	Get druggable targets OG5_131023	All targets in OG5_131023
Leishmania major	quinonoid dihydropteridine reductase	Get druggable targets OG5_131023	All targets in OG5_131023
Leishmania major	quinonoid dihydropteridine reductase	Get druggable targets OG5_131023	All targets in OG5_131023
Leishmania donovani	hypothetical protein, conserved	Get druggable targets OG5_131023	All targets in OG5_131023
Schistosoma mansoni	dihydropteridine reductase	Get druggable targets OG5_131023	All targets in OG5_131023
Leishmania major	quinonoid dihydropteridine reductase	Get druggable targets OG5_131023	All targets in OG5_131023
Echinococcus multilocularis	NAD(P) binding domain	Get druggable targets OG5_131023	All targets in OG5_131023
Leishmania major	quinonoid dihydropteridine reductase	Get druggable targets OG5_131023	All targets in OG5_131023
Toxoplasma gondii	6,7-dihydropteridine reductase	Get druggable targets OG5_131023	All targets in OG5_131023
Schistosoma japonicum	ko:K00357 dihydropteridine reductase [EC1.5.1.34], putative	Get druggable targets OG5_131023	All targets in OG5_131023
Brugia malayi	dihydropteridine reductase-like	Get druggable targets OG5_131023	All targets in OG5_131023
Neospora caninum	Novel protein similar to quinoid dihydropteridine reductase (QDPR, zgc:112405), related	Get druggable targets OG5_131023	All targets in OG5_131023
Leishmania major	quinonoid dihydropteridine reductase	Get druggable targets OG5_131023	All targets in OG5_131023
Loa Loa (eye worm)	dihydropteridine reductase-PC	Get druggable targets OG5_131023	All targets in OG5_131023
Leishmania major	quinonoid dihydropteridine reductase	Get druggable targets OG5_131023	All targets in OG5_131023

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Drosophila melanogaster	CG4842 gene product from transcript CG4842-RA	Dihydropteridine reductase	241 aa	203 aa	22.7 %
Onchocerca volvulus		Dihydropteridine reductase	241 aa	229 aa	24.9 %
Loa Loa (eye worm)	hypothetical protein	Dihydropteridine reductase	241 aa	216 aa	25.0 %
Mycobacterium tuberculosis	Probable short-chain type oxidoreductase	quinoid dihydropteridine reductase	244 aa	248 aa	25.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Giardia lamblia	Aldose reductase	0.0031	0.0203	0.5
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1206	0.1486
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0203	0.0203
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0203	0.025
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0203	0.0203
Loa Loa (eye worm)	oxidoreductase	0.0031	0.0203	0.025
Schistosoma mansoni	BC026374 protein (S09 family)	0.0109	0.1206	0.1486
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0203	0.0203
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0203	0.0203
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0203	0.0203
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0109	0.1206	1
Loa Loa (eye worm)	carboxylesterase	0.0109	0.1206	0.1486
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0203	0.025
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0015	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0145	0.168	0.207
Brugia malayi	Carboxylesterase family protein	0.0109	0.1206	0.1486
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0031	0.0203	0.0841
Brugia malayi	dihydropteridine reductase-like	0.0192	0.229	0.2822
Echinococcus granulosus	acetylcholinesterase	0.0642	0.8116	1
Onchocerca volvulus		0.0109	0.1206	1
Echinococcus multilocularis	acetylcholinesterase	0.0642	0.8116	0.8116
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0203	0.0203
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0203	0.0203
Brugia malayi	hypothetical protein	0.0109	0.1206	0.1486
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0203	0.0203
Schistosoma mansoni	gliotactin	0.0109	0.1206	0.1486
Trichomonas vaginalis	spcc417.12 protein, putative	0.0109	0.1206	0.3304
Leishmania major	aldo-keto reductase-like protein	0.0031	0.0203	0.0841
Echinococcus granulosus	BC026374 protein S09 family	0.0109	0.1206	0.1486
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0109	0.1206	0.1206
Mycobacterium tuberculosis	Probable oxidoreductase	0.0031	0.0203	0.1682
Loa Loa (eye worm)	carboxylesterase	0.0642	0.8116	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0203	0.025
Loa Loa (eye worm)	dihydropteridine reductase-PC	0.0192	0.229	0.2822
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1206	0.1486
Echinococcus multilocularis	neuroligin	0.0109	0.1206	0.1206
Entamoeba histolytica	aldose reductase, putative	0.0031	0.0203	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0109	0.1206	0.3304
Leishmania major	quinonoid dihydropteridine reductase	0.0202	0.2411	1
Trypanosoma cruzi	quinonoid dihydropteridine reductase, putative	0.0202	0.2411	1
Echinococcus granulosus	muscleblind protein	0.0145	0.168	0.207
Onchocerca volvulus		0.0109	0.1206	1
Brugia malayi	Carboxylesterase family protein	0.0109	0.1206	0.1486
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0109	0.1206	1
Loa Loa (eye worm)	hypothetical protein	0.0642	0.8116	1
Leishmania major	quinonoid dihydropteridine reductase	0.0202	0.2411	1
Echinococcus granulosus	aldo keto reductase	0.0031	0.0203	0.025
Trypanosoma brucei	aldo-keto reductase, putative	0.0031	0.0203	1
Echinococcus multilocularis	aldo keto reductase	0.0031	0.0203	0.0203
Brugia malayi	Carboxylesterase family protein	0.0642	0.8116	1
Schistosoma mansoni	aldo-keto reductase	0.0031	0.0203	0.025
Echinococcus multilocularis	para nitrobenzyl esterase	0.0109	0.1206	0.1206
Brugia malayi	Carboxylesterase family protein	0.0642	0.8116	1
Echinococcus multilocularis	aldo keto reductase	0.0031	0.0203	0.0203
Echinococcus granulosus	para nitrobenzyl esterase	0.0109	0.1206	0.1486
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1206	0.1486
Trichomonas vaginalis	glutaminase, putative	0.0266	0.3239	1
Echinococcus multilocularis	carboxylesterase 5A	0.0642	0.8116	0.8116
Loa Loa (eye worm)	glutaminase	0.0266	0.3239	0.3991
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0203	0.0203
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0109	0.1206	0.1486
Onchocerca volvulus		0.0109	0.1206	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0109	0.1206	0.1486
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0015	0	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0203	0.0203
Echinococcus granulosus	tm gpcr rhodopsin	0.0505	0.6341	0.7812
Loa Loa (eye worm)	oxidoreductase	0.0031	0.0203	0.025
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0203	0.025
Toxoplasma gondii	aldose reductase, putative	0.0031	0.0203	0.0886
Loa Loa (eye worm)	oxidoreductase	0.0031	0.0203	0.025
Schistosoma mansoni	dihydropteridine reductase	0.0192	0.229	0.2822
Echinococcus multilocularis	muscleblind protein 1	0.0145	0.168	0.168
Loa Loa (eye worm)	glutaminase 2	0.0266	0.3239	0.3991
Entamoeba histolytica	aldose reductase, putative	0.0031	0.0203	0.5
Echinococcus granulosus	carboxylesterase 5A	0.0642	0.8116	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0203	0.025
Schistosoma mansoni	glutaminase	0.0266	0.3239	0.3991
Loa Loa (eye worm)	hypothetical protein	0.0145	0.168	0.207
Trypanosoma cruzi	aldo-keto reductase	0.0031	0.0203	0.0841
Onchocerca volvulus		0.0109	0.1206	1
Loa Loa (eye worm)	oxidoreductase	0.0031	0.0203	0.025
Echinococcus granulosus	aldo keto reductase	0.0031	0.0203	0.025
Echinococcus granulosus	aldehyde reductase	0.0022	0.0087	0.0107
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0203	0.025
Giardia lamblia	Aldose reductase	0.0031	0.0203	0.5
Echinococcus multilocularis	NAD(P) binding domain	0.0192	0.229	0.229
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0109	0.1206	0.1486
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0031	0.0203	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0203	0.0203
Leishmania major	quinonoid dihydropteridine reductase	0.0202	0.2411	1
Schistosoma mansoni	pol-related	0.0031	0.0203	0.025
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0203	0.025
Loa Loa (eye worm)	oxidoreductase	0.0031	0.0203	0.025
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0109	0.1206	0.1206
Onchocerca volvulus		0.0109	0.1206	1
Brugia malayi	Carboxylesterase family protein	0.0109	0.1206	0.1486
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0203	0.025
Entamoeba histolytica	aldose reductase, putative	0.0031	0.0203	0.5
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1206	0.1486
Schistosoma mansoni	aldo-keto reductase	0.0031	0.0203	0.025
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0109	0.1206	0.1486
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1206	0.1486
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0031	0.0203	0.025
Leishmania major	quinonoid dihydropteridine reductase	0.0202	0.2411	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0031	0.0203	0.025
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0031	0.0203	0.025
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0203	0.025
Brugia malayi	glutaminase DH11.1	0.0266	0.3239	0.3991
Brugia malayi	Muscleblind-like protein	0.0145	0.168	0.207
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0642	0.8116	1
Echinococcus granulosus	hypothetical protein	0.0031	0.0203	0.025
Echinococcus granulosus	acetylcholinesterase	0.0642	0.8116	1
Loa Loa (eye worm)	carboxylesterase	0.0109	0.1206	0.1486
Echinococcus granulosus	NADP binding domain	0.0192	0.229	0.2822
Trypanosoma cruzi	aldo/keto reductase, putative	0.0031	0.0203	0.0841
Echinococcus granulosus	neuroligin	0.0109	0.1206	0.1486
Trypanosoma brucei	prostaglandin f synthase	0.0031	0.0203	1
Echinococcus multilocularis	aldo keto reductase	0.0031	0.0203	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1206	0.1486
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0109	0.1206	0.1486
Brugia malayi	Carboxylesterase family protein	0.0109	0.1206	0.1486
Echinococcus granulosus	aldo keto reductase	0.0031	0.0203	0.025
Loa Loa (eye worm)	hypothetical protein	0.0642	0.8116	1
Echinococcus multilocularis	muscleblind protein	0.0145	0.168	0.168
Mycobacterium ulcerans	glutaminase	0.0266	0.3239	1
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0505	0.6341	0.6341
Schistosoma mansoni	acetylcholinesterase	0.0109	0.1206	0.1486
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0031	0.0203	0.025
Loa Loa (eye worm)	acetylcholinesterase 1	0.0642	0.8116	1
Echinococcus multilocularis	aldehyde reductase	0.0022	0.0087	0.0087
Mycobacterium ulcerans	carboxylesterase, LipT	0.0109	0.1206	0.3304
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1206	0.1486
Leishmania major	quinonoid dihydropteridine reductase	0.0202	0.2411	1
Leishmania major	quinonoid dihydropteridine reductase	0.0202	0.2411	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0031	0.0203	0.0841
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0109	0.1206	1
Leishmania major	quinonoid dihydropteridine reductase	0.0202	0.2411	1
Echinococcus multilocularis	acetylcholinesterase	0.0642	0.8116	0.8116
Toxoplasma gondii	6,7-dihydropteridine reductase	0.0192	0.229	1
Leishmania major	prostaglandin f synthase, putative	0.0031	0.0203	0.0841
Echinococcus multilocularis	aldo keto reductase	0.0031	0.0203	0.0203
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0203	0.025

Activities

Activity type	Activity value	Assay description	Source	Reference
I50 (binding)	= 0.0000072 M	Inhibitory activity against human liver Dihydrodipicolinate reductase	ChEMBL.	3871859
I50 (binding)	= 0.00001 M	Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase	ChEMBL.	3871859
IC50 (binding)	= 0.0000072 M	Inhibitory activity against human liver Dihydrodipicolinate reductase	ChEMBL.	3871859
IC50 (binding)	= 0.00001 M	Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase	ChEMBL.	3871859

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: CHEMBL108496
PubChem: 609605

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 178998