TDR Targets

Basic information

Technical information

TDR Targets ID: 90127
Name: [(3S)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3 -yl]methanol
MW: 208.214 | Formula: C10H12N2O3
H donors: 2 H acceptors: 3 LogP: 0.54 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1NCc2c(C1)ccc(c2)[N+](=O)[O-]
InChi: 1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/t9-/m0/s1
InChiKey: RNUCRXHRBPLYTA-VIFPVBQESA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Adrenergic receptor alpha-2	Starlite/ChEMBL	References
Bos taurus	Phenylethanolamine N-methyltransferase	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
Onchocerca volvulus		Adrenergic receptor alpha-2	450 aa	467 aa	25.1 %
Loa Loa (eye worm)	TYRA-2 protein	Adrenergic receptor alpha-2	450 aa	488 aa	23.8 %
Brugia malayi	NNMT/PNMT/TEMT family protein	Phenylethanolamine N-methyltransferase	283 aa	254 aa	26.0 %
Echinococcus multilocularis	neuropeptides capa receptor	Adrenergic receptor alpha-2	450 aa	486 aa	20.6 %
Schistosoma japonicum	ko:K04207 neuropeptide Y receptor Y5, putative	Adrenergic receptor alpha-2	450 aa	378 aa	20.9 %
Echinococcus granulosus	biogenic amine 5HT receptor	Adrenergic receptor alpha-2	450 aa	423 aa	31.7 %
Schistosoma mansoni	amine GPCR	Adrenergic receptor alpha-2	450 aa	439 aa	29.2 %
Onchocerca volvulus	Putative Werner syndrome ATP-dependent helicase homolog 1	Phenylethanolamine N-methyltransferase	283 aa	254 aa	27.2 %
Echinococcus multilocularis	serotonin receptor	Adrenergic receptor alpha-2	450 aa	426 aa	31.9 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Adrenergic receptor alpha-2	450 aa	433 aa	27.9 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Adrenergic receptor alpha-2	450 aa	473 aa	24.1 %
Onchocerca volvulus		Adrenergic receptor alpha-2	450 aa	420 aa	19.8 %
Echinococcus granulosus	alpha 1A adrenergic receptor	Adrenergic receptor alpha-2	450 aa	476 aa	21.0 %
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	Phenylethanolamine N-methyltransferase	283 aa	245 aa	26.5 %
Echinococcus multilocularis	alpha 1A adrenergic receptor	Adrenergic receptor alpha-2	450 aa	478 aa	20.7 %
Echinococcus multilocularis	fmrfamide receptor	Adrenergic receptor alpha-2	450 aa	366 aa	19.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0078	0.051	0.1717
Echinococcus multilocularis	lamin	0.0058	0.0323	0.029
Schistosoma mansoni	hypothetical protein	0.0076	0.0497	0.32
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0049	0.0235	0.0202
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0049	0.0235	0.0202
Mycobacterium tuberculosis	Probable esterase LipL	0.0078	0.051	0.1125
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0362	0.1992
Loa Loa (eye worm)	intermediate filament protein	0.0058	0.0323	0.1086
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0049	0.0235	0.079
Onchocerca volvulus		0.0078	0.051	0.404
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0078	0.051	0.1125
Schistosoma mansoni	transcription factor LCR-F1	0.0076	0.0497	0.32
Brugia malayi	Latrophilin receptor protein 2	0.0049	0.0235	0.079
Brugia malayi	cytoplasmic intermediate filament protein	0.0031	0.0063	0.0213
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0049	0.0235	0.0202
Mycobacterium leprae	Probable lipase LipE	0.0078	0.051	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0078	0.051	0.331
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0078	0.051	0.1717
Loa Loa (eye worm)	hypothetical protein	0.0078	0.051	0.1717
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0039	0.0138	0.0105
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.0333	0.297	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0078	0.051	0.1125
Echinococcus multilocularis	tumor protein p63	0.1064	1	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0078	0.051	0.0478
Onchocerca volvulus		0.0078	0.051	0.404
Loa Loa (eye worm)	beta-lactamase	0.0078	0.051	0.1717
Plasmodium vivax	ataxin-2 like protein, putative	0.0087	0.0597	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0087	0.0597	1
Brugia malayi	beta-lactamase family protein	0.0078	0.051	0.1717
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0078	0.051	0.1125
Plasmodium falciparum	ataxin-2 like protein, putative	0.0087	0.0597	0.5
Mycobacterium ulcerans	hypothetical protein	0.0078	0.051	1
Schistosoma mansoni	hypothetical protein	0.0106	0.0781	0.5723
Mycobacterium ulcerans	beta-lactamase	0.0078	0.051	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0087	0.0597	1
Loa Loa (eye worm)	hypothetical protein	0.0155	0.1252	0.4216
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0781	0.263
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0597	0.2011
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0362	0.1992
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0023	0.0078
Entamoeba histolytica	hypothetical protein	0.0076	0.0497	1
Mycobacterium leprae	conserved hypothetical protein	0.0078	0.051	1
Schistosoma mansoni	hypothetical protein	0.0049	0.0235	0.0863
Schistosoma mansoni	hypothetical protein	0.0049	0.0235	0.0863
Mycobacterium tuberculosis	Probable lipase LipD	0.0078	0.051	0.1125
Leishmania major	hypothetical protein, conserved	0.0087	0.0597	1
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0362	0.0329
Schistosoma mansoni	hypothetical protein	0.0049	0.0235	0.0863
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0023	0.0078
Schistosoma mansoni	cellular tumor antigen P53	0.0156	0.1262	1
Echinococcus granulosus	lamin dm0	0.0058	0.0323	0.029
Loa Loa (eye worm)	transcription factor SMAD2	0.0124	0.0953	0.321
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0496	0.453	1
Onchocerca volvulus		0.0156	0.1262	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0078	0.051	0.331
Loa Loa (eye worm)	hypothetical protein	0.0333	0.297	1
Echinococcus multilocularis	GPCR, family 2	0.0049	0.0235	0.0202
Brugia malayi	beta-lactamase	0.0078	0.051	0.1717
Brugia malayi	TAR-binding protein	0.0062	0.0362	0.1217
Trichomonas vaginalis	esterase, putative	0.0078	0.051	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0087	0.0597	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0078	0.051	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0362	0.1992
Brugia malayi	NNMT/PNMT/TEMT family protein	0.0333	0.297	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.051	0.1717
Trichomonas vaginalis	penicillin-binding protein, putative	0.0078	0.051	0.5
Mycobacterium ulcerans	lipase LipD	0.0078	0.051	1
Loa Loa (eye worm)	hypothetical protein	0.0333	0.297	1
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0362	0.1217
Leishmania major	hypothetical protein, conserved	0.0078	0.051	0.8536
Echinococcus granulosus	intermediate filament protein	0.0058	0.0323	0.029
Entamoeba histolytica	hypothetical protein	0.0076	0.0497	1
Mycobacterium tuberculosis	Probable hydrolase	0.0078	0.051	0.1125
Echinococcus granulosus	lamin	0.0058	0.0323	0.029
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0076	0.0497	0.0466
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0362	0.1992
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0155	0.1252	0.4216
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0362	0.1217
Brugia malayi	beta-lactamase family protein	0.0078	0.051	0.1717
Trichomonas vaginalis	D-aminoacylase, putative	0.0078	0.051	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0312	0.1052
Brugia malayi	hypothetical protein	0.0087	0.0597	0.2011
Brugia malayi	intermediate filament protein	0.0058	0.0323	0.1086
Loa Loa (eye worm)	MH2 domain-containing protein	0.0124	0.0953	0.321
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0235	0.079
Echinococcus multilocularis	lamin dm0	0.0058	0.0323	0.029
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0155	0.1252	0.4216
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0039	0.0138	0.0105
Trichomonas vaginalis	penicillin-binding protein, putative	0.0078	0.051	0.5
Echinococcus multilocularis	musashi	0.0058	0.0323	0.029
Brugia malayi	hypothetical protein	0.0056	0.0302	0.1017
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0362	0.0329
Onchocerca volvulus		0.0058	0.0323	0.2556
Trichomonas vaginalis	D-aminoacylase, putative	0.0078	0.051	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0049	0.0235	0.0202
Loa Loa (eye worm)	hypothetical protein	0.0078	0.051	0.1717
Brugia malayi	RNA binding protein	0.0062	0.0362	0.1217
Trypanosoma cruzi	PAB1-binding protein , putative	0.0087	0.0597	1
Brugia malayi	hypothetical protein	0.0076	0.0497	0.1675
Echinococcus granulosus	GPCR family 2	0.0049	0.0235	0.0202
Schistosoma mansoni	intermediate filament proteins	0.0058	0.0323	0.1645
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0155	0.1252	0.4216
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0033	0.0113
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0049	0.0235	0.079
Entamoeba histolytica	hypothetical protein	0.0076	0.0497	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0058	0.0323	0.1086
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0362	0.1992
Entamoeba histolytica	hypothetical protein	0.0076	0.0497	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0078	0.051	0.5
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0362	0.1217
Mycobacterium tuberculosis	Conserved protein	0.0078	0.051	0.1125
Schistosoma mansoni	lamin	0.0058	0.0323	0.1645
Mycobacterium ulcerans	esterase/lipase LipP	0.0078	0.051	1
Mycobacterium tuberculosis	Conserved protein	0.0078	0.051	0.1125
Loa Loa (eye worm)	hypothetical protein	0.0078	0.051	0.1717
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0323	0.1086
Brugia malayi	latrophilin 2 splice variant baaae	0.0106	0.0781	0.263
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1262	0.425
Schistosoma mansoni	lamin	0.0058	0.0323	0.1645
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0078	0.051	0.1717
Brugia malayi	MH2 domain containing protein	0.0124	0.0953	0.321
Schistosoma mansoni	hypothetical protein	0.0049	0.0235	0.0863
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0078	0.051	0.0478
Onchocerca volvulus		0.0058	0.0323	0.2556
Plasmodium falciparum	ataxin-2 like protein, putative	0.0087	0.0597	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.051	0.1717
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0078	0.051	0.1125
Mycobacterium tuberculosis	Conserved protein	0.0078	0.051	0.1125
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0031	0.0063	0.0213
Brugia malayi	Intermediate filament tail domain containing protein	0.0058	0.0323	0.1086
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0076	0.0497	0.0466
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0362	0.1217
Onchocerca volvulus		0.0078	0.051	0.404

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 4.87	Inhibition of [3H]-clonidine binding to the rat alpha2-adrenoceptor	ChEMBL.	10091706
Ki (binding)	= 6.05	Inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase (PNMT)	ChEMBL.	10091706
Ki (binding)	= 0.9 uM	Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase	ChEMBL.	10354406
Ki (binding)	= 0.9 uM	In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).	ChEMBL.	10543879
Ki (binding)	= 0.9 uM	Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase	ChEMBL.	10354406
Ki (binding)	= 0.9 uM	In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).	ChEMBL.	10543879
Ki (binding)	= 13 uM	Displacement of [3H]-Clonidine from Alpha-2 adrenergic receptor of rat cortical membranes	ChEMBL.	10354406
Ki (binding)	= 13 uM	In vitro inhibition of [3H]-clonidine binding at the alpha-2 adrenergic receptor.	ChEMBL.	10543879
Ki (binding)	= 13 uM	Displacement of [3H]-Clonidine from Alpha-2 adrenergic receptor of rat cortical membranes	ChEMBL.	10354406
Ki (binding)	= 13 uM	In vitro inhibition of [3H]-clonidine binding at the alpha-2 adrenergic receptor.	ChEMBL.	10543879
Log Ki (binding)	= 4.87	Inhibition of [3H]-clonidine binding to the rat alpha2-adrenoceptor	ChEMBL.	10091706
Log Ki (binding)	= 6.05	Inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase (PNMT)	ChEMBL.	10091706
Selectivity (binding)	= 14	Relative affinity for PNMT and alpha2 adrenergic receptors	ChEMBL.	10354406
Selectivity (binding)	= 14	Ratio of binding affinity of PNMT to alpha-2 receptors.	ChEMBL.	10543879

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: CHEMBL62034
PubChem: 10608431

Bibliographic References

3 literature references were 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 90127