TDR Targets

Basic information

Technical information

TDR Targets ID: 336901
Name: 2-(3-hydroxyphenyl)-1-[4-(1-methylpiperidin-4 -yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
MW: 414.539 | Formula: C27H30N2O2
H donors: 2 H acceptors: 2 LogP: 5.14 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCC(CC1)c1ccc(cc1)C1N(CCc2c1ccc(c2)O)c1cccc(c1)O
InChi: 1S/C27H30N2O2/c1-28-14-11-20(12-15-28)19-5-7-21(8-6-19)27-26-10-9-25(31)17-22(26)13-16-29(27)23-3-2-4-24(30)18-23/h2-10,17-18,20,27,30-31H,11-16H2,1H3
InChiKey: WVGGRDFFTPHRGU-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

2-(3-hydroxyphenyl)-1-[4-(1-methyl-4-piperidyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
2-(3-hydroxyphenyl)-1-[4-(1-methyl-4-piperidinyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	estrogen receptor 2 (ER beta)	Starlite/ChEMBL	References
Homo sapiens	estrogen receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	hypothetical protein	estrogen receptor 2 (ER beta)	495 aa	418 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Wolbachia endosymbiont of Brugia malayi	cytochrome c2	0.0099	0.0509	0.5
Loa Loa (eye worm)	carboxylesterase	0.0341	0.2368	1
Onchocerca volvulus		0.0058	0.019	0.019
Loa Loa (eye worm)	hypothetical protein	0.0341	0.2368	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0058	0.019	0.5
Brugia malayi	hypothetical protein	0.0058	0.019	0.0264
Schistosoma mansoni	acetylcholinesterase	0.0058	0.019	0.0803
Brugia malayi	Carboxylesterase family protein	0.0341	0.2368	0.3289
Echinococcus granulosus	cytochrome c	0.0099	0.0509	0.2151
Echinococcus granulosus	carboxylesterase 5A	0.0341	0.2368	1
Onchocerca volvulus		0.0058	0.019	0.019
Onchocerca volvulus		0.0071	0.0293	0.0293
Schistosoma mansoni	hypothetical protein	0.0071	0.0293	0.1236
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0058	0.019	0.0803
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0058	0.019	0.0803
Plasmodium falciparum	telomerase reverse transcriptase	0.0365	0.2548	1
Brugia malayi	Cytochrome c type-1	0.0099	0.0509	0.0708
Loa Loa (eye worm)	carboxylesterase	0.0058	0.019	0.0803
Mycobacterium ulcerans	carboxylesterase, LipT	0.0058	0.019	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0058	0.019	0.0803
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0058	0.019	0.5
Loa Loa (eye worm)	carboxylesterase	0.0058	0.019	0.0803
Trichomonas vaginalis	spcc417.12 protein, putative	0.0058	0.019	0.5
Loa Loa (eye worm)	cytochrome c type-1	0.0099	0.0509	0.2151
Onchocerca volvulus		0.0058	0.019	0.019
Plasmodium vivax	cytochrome c, putative	0.0099	0.0509	0.1984
Loa Loa (eye worm)	hypothetical protein	0.0058	0.019	0.0803
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0341	0.2368	1
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.0071	0.0293	0.1236
Echinococcus multilocularis	acetylcholinesterase	0.0341	0.2368	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0058	0.019	0.0803
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0058	0.019	0.0803
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0058	0.019	0.0803
Brugia malayi	Carboxylesterase family protein	0.0058	0.019	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0058	0.019	0.0803
Loa Loa (eye worm)	hypothetical protein	0.0341	0.2368	1
Brugia malayi	Carboxylesterase family protein	0.0058	0.019	0.0264
Echinococcus multilocularis	neuroligin	0.0058	0.019	0.0803
Echinococcus multilocularis	para nitrobenzyl esterase	0.0058	0.019	0.0803
Loa Loa (eye worm)	hypothetical protein	0.0058	0.019	0.0803
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0058	0.019	0.0803
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0058	0.019	0.0803
Schistosoma mansoni	gliotactin	0.0058	0.019	0.0803
Loa Loa (eye worm)	hypothetical protein	0.0058	0.019	0.0803
Echinococcus granulosus	acetylcholinesterase	0.0341	0.2368	1
Echinococcus granulosus	BC026374 protein S09 family	0.0058	0.019	0.0803
Onchocerca volvulus		0.0058	0.019	0.019
Loa Loa (eye worm)	hypothetical protein	0.0058	0.019	0.0803
Onchocerca volvulus		0.0058	0.019	0.019
Brugia malayi	Carboxylesterase family protein	0.0341	0.2368	0.3289
Loa Loa (eye worm)	hypothetical protein	0.0058	0.019	0.0803
Echinococcus multilocularis	cytochrome c	0.0099	0.0509	0.2151
Toxoplasma gondii	cytochrome c, putative	0.0099	0.0509	0.1984
Loa Loa (eye worm)	hypothetical protein	0.0058	0.019	0.0803
Trypanosoma brucei	telomerase reverse transcriptase	0.0365	0.2548	1
Brugia malayi	Carboxylesterase family protein	0.0058	0.019	0.0264
Echinococcus granulosus	acetylcholinesterase	0.0341	0.2368	1
Brugia malayi	Thrombospondin type 1 domain containing protein	0.0071	0.0293	0.0406
Echinococcus multilocularis	carboxylesterase 5A	0.0341	0.2368	1
Echinococcus granulosus	neuroligin	0.0058	0.019	0.0803
Brugia malayi	Telomerase reverse transcriptase	0.0971	0.72	1
Mycobacterium leprae	Probable Ubiquinol-cytochrome C reductase QcrC (cytochrome C subunit)	0.0034	0.0005	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0058	0.019	0.0803
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0365	0.2548	1
Giardia lamblia	Telomerase catalytic subunit	0.0365	0.2548	0.5
Plasmodium falciparum	cytochrome c, putative	0.0099	0.0509	0.1984
Toxoplasma gondii	RNA-directed DNA polymerase	0.0365	0.2548	1
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0365	0.2548	1
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0365	0.2548	1
Leishmania major	telomerase reverse transcriptase, putative	0.0365	0.2548	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0058	0.019	0.5
Brugia malayi	Carboxylesterase family protein	0.0058	0.019	0.0264
Schistosoma mansoni	cytochrome c	0.0099	0.0509	0.2151
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0058	0.019	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0341	0.2368	1
Echinococcus multilocularis	acetylcholinesterase	0.0341	0.2368	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 9.4 %	Percent agonist activity against human breast adenocarcinoma (MCF-7) cell proliferation	ChEMBL.	15658851
Activity (functional)	= 9.4 %	Percent agonist activity against human breast adenocarcinoma (MCF-7) cell proliferation	ChEMBL.	15658851
IC50 (binding)	= 31 nM	Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor alpha; ERE assay	ChEMBL.	15658851
IC50 (binding)	= 31 nM	Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor alpha; ERE assay	ChEMBL.	15658851
IC50 (functional)	= 104 nM	Inhibition of estrogen-mediated human breast adenocarcinoma (MCF-7) cell proliferation	ChEMBL.	15658851
IC50 (functional)	= 104 nM	Inhibition of estrogen-mediated human breast adenocarcinoma (MCF-7) cell proliferation	ChEMBL.	15658851
IC50 (binding)	= 108 nM	Inhibition of [3H]-estradiol binding to human estrogen receptor alpha expressed in HeLa cells	ChEMBL.	15658851
IC50 (binding)	= 108 nM	Inhibition of [3H]-estradiol binding to human estrogen receptor alpha expressed in HeLa cells	ChEMBL.	15658851
IC50 (binding)	= 496 nM	Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor beta; ERE assay	ChEMBL.	15658851
IC50 (binding)	= 496 nM	Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor beta; ERE assay	ChEMBL.	15658851
IC50 (binding)	= 1730 nM	Inhibition of [3H]-estradiol binding to human estrogen receptor beta expressed in HeLa cells	ChEMBL.	15658851
IC50 (binding)	= 1730 nM	Inhibition of [3H]-estradiol binding to human estrogen receptor beta expressed in HeLa cells	ChEMBL.	15658851

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: CHEMBL372029
PubChem: 11338969

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 336901