TDR Targets

Basic information

Technical information

TDR Targets ID: 255672
Name: 1-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahyd roisoquinoline-6,7-diol
MW: 236.31 | Formula: C13H20N2O2
H donors: 4 H acceptors: 2 LogP: 1.02 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CC(NCC1NCCc2c1cc(O)c(c2)O)C
InChi: 1S/C13H20N2O2/c1-8(2)15-7-11-10-6-13(17)12(16)5-9(10)3-4-14-11/h5-6,8,11,14-17H,3-4,7H2,1-2H3
InChiKey: MSFCPVGOFOWBQN-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-[(isopropylamino)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	adrenoceptor beta 1		References
Homo sapiens	adrenoceptor beta 3	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor beta 2, surface		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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	prostaglandin f synthase	0.0343	1	1
Schistosoma mansoni	lamin	0.0028	0.0398	0.0357
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0343	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0624	0.0624
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0099	0.2571	0.2571
Trichomonas vaginalis	aldo-keto reductase, putative	0.0343	1	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0042	0.0042
Loa Loa (eye worm)	oxidoreductase	0.0343	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0343	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0343	1	1
Onchocerca volvulus		0.0343	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0343	1	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0373	0.0373
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0343	1	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0042	0.0042
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0042	0.0042
Brugia malayi	intermediate filament protein	0.0028	0.0398	0.0398
Trichomonas vaginalis	aldo/keto reductase, putative	0.0343	1	1
Onchocerca volvulus		0.0343	1	1
Loa Loa (eye worm)	oxidoreductase	0.0343	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0343	1	1
Echinococcus multilocularis	aldo keto reductase	0.0343	1	1
Onchocerca volvulus		0.0158	0.4341	0.4106
Leishmania major	aldo-keto reductase-like protein	0.0343	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0624	0.0624
Giardia lamblia	Aldose reductase	0.0343	1	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.1124	0.1124
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1124	0.1124
Trichomonas vaginalis	aldo-keto reductase, putative	0.0343	1	1
Brugia malayi	hypothetical protein	0.0018	0.0078	0.0078
Schistosoma mansoni	pol-related	0.0343	1	1
Entamoeba histolytica	aldose reductase, putative	0.0343	1	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0099	0.2571	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0343	1	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0099	0.2571	1
Entamoeba histolytica	aldose reductase, putative	0.0343	1	1
Toxoplasma gondii	aldose reductase, putative	0.0343	1	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0343	1	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0343	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0343	1	1
Echinococcus multilocularis	aldo keto reductase	0.0343	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0343	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0343	1	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0398	0.0398
Echinococcus granulosus	aldo keto reductase	0.0343	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0343	1	1
Onchocerca volvulus		0.0343	1	1
Entamoeba histolytica	aldose reductase, putative	0.0343	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.1124	0.1124
Trypanosoma cruzi	aldo/keto reductase, putative	0.0099	0.2571	0.2283
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0343	1	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0398	0.0398
Onchocerca volvulus		0.0343	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0343	1	1
Schistosoma mansoni	potassium channel beta	0.0099	0.2571	0.2539
Loa Loa (eye worm)	hypothetical protein	0.0343	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0343	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0343	1	1
Leishmania major	aldo/keto reductase, putative,aldo/keto reductase family-like protein	0.0099	0.2571	0.2283
Loa Loa (eye worm)	hypothetical protein	0.0158	0.4341	0.4341
Onchocerca volvulus		0.0343	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0343	1	1
Echinococcus granulosus	aldo keto reductase	0.0343	1	1
Brugia malayi	hypothetical protein	0.0158	0.4341	0.4341
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0343	1	1
Echinococcus granulosus	lamin	0.0028	0.0398	0.0357
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0343	1	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0099	0.2571	0.2571
Schistosoma mansoni	lamin	0.0028	0.0398	0.0357
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0343	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.0244	0.6971	0.5922
Trichomonas vaginalis	aldo/keto reductase, putative	0.0343	1	1
Echinococcus granulosus	aldehyde reductase	0.0244	0.6971	0.6958
Echinococcus multilocularis	aldo keto reductase	0.0343	1	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0398	0.0398
Giardia lamblia	Aldose reductase	0.0343	1	0.5
Echinococcus multilocularis	aldehyde reductase	0.0244	0.6971	0.6958
Trichomonas vaginalis	aldo-keto reductase, putative	0.0343	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0343	1	1
Toxoplasma gondii	aldo-keto reductase	0.0099	0.2571	0.2283
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0343	1	1
Onchocerca volvulus		0.0343	1	1
Echinococcus granulosus	intermediate filament protein	0.0028	0.0398	0.0357
Echinococcus multilocularis	aldo keto reductase	0.0343	1	1
Schistosoma mansoni	aldo-keto reductase	0.0343	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0343	1	1
Echinococcus multilocularis	musashi	0.0028	0.0398	0.0357
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0343	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0343	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0343	1	1
Onchocerca volvulus		0.0099	0.2571	0.2263
Echinococcus granulosus	hypothetical protein	0.0343	1	1
Schistosoma mansoni	aldo-keto reductase	0.0343	1	1
Echinococcus multilocularis	lamin	0.0028	0.0398	0.0357
Trypanosoma brucei	aldo/keto reductase, putative	0.0099	0.2571	0.2283
Brugia malayi	hypothetical protein	0.0027	0.0373	0.0373
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0042	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0382	0.0382
Loa Loa (eye worm)	oxidoreductase	0.0343	1	1
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0099	0.2571	0.2283
Trichomonas vaginalis	aldo-keto reductase, putative	0.0343	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0343	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0343	1	1
Echinococcus granulosus	lamin dm0	0.0028	0.0398	0.0357
Echinococcus granulosus	aldo keto reductase	0.0343	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.1124	0.1124
Leishmania major	prostaglandin f synthase, putative	0.0343	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0343	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0343	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0343	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0343	1	1
Mycobacterium ulcerans	oxidoreductase	0.0343	1	1
Brugia malayi	NADH-dependent xylose reductase	0.0099	0.2571	0.2571
Trichomonas vaginalis	aldo-keto reductase, putative	0.0343	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0343	1	1
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0398	0.0357
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0343	1	1
Echinococcus granulosus	voltage gated potassium channel subunit	0.0099	0.2571	0.2539
Trypanosoma cruzi	aldo/keto reductase, putative	0.0343	1	1
Loa Loa (eye worm)	oxidoreductase	0.0343	1	1
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0099	0.2571	0.2283
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0099	0.2571	0.2539
Echinococcus multilocularis	lamin dm0	0.0028	0.0398	0.0357
Trichomonas vaginalis	aldo-keto reductase, putative	0.0343	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0343	1	1
Loa Loa (eye worm)	oxidoreductase	0.0343	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0343	1	1
Trypanosoma cruzi	aldo-keto reductase	0.0343	1	1
Plasmodium vivax	aldehyde reductase, putative	0.0099	0.2571	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0343	1	1
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0398	0.0398
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0099	0.2571	0.2539
Schistosoma mansoni	hypothetical protein	0.0036	0.0624	0.0584
Plasmodium falciparum	aldehyde reductase, putative	0.0099	0.2571	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity ratio (functional)	= 1700	Activity ratio of molar concentration of the compound to molar concentration of isoproterenol in HR in choralose anaesthetized cats	ChEMBL.	6834382
Activity ratio (functional)	= 22000	Activity ratio of molar concentration of the compound to molar concentration of isoproterenol in DBP in choralose anaesthetized cats	ChEMBL.	6834382
Intrinsic activity (functional)	= 0.06	Beta adrenergic receptor agonist activity at compound concentration of 100 ug/mL in guinea pig, isolated, carbachol-contracted tracheal preparations	ChEMBL.	6834382
Intrinsic activity (functional)	= 0.42	Beta adrenergic receptor agonist activity in guinea pig, isolated, spontaneously beating, right atrial preparation	ChEMBL.	6834382
Intrinsic activity (functional)	= 0.59	Beta adrenergic receptor agonist activity in reserpine pre-treated guinea pig, isolated, spontaneously beating, right atrial preparation	ChEMBL.	6834382
Intrinsic activity (functional)	= 0.06	Beta adrenergic receptor agonist activity at compound concentration of 100 ug/mL in guinea pig, isolated, carbachol-contracted tracheal preparations	ChEMBL.	6834382
Intrinsic activity (functional)	= 0.42	Beta adrenergic receptor agonist activity in guinea pig, isolated, spontaneously beating, right atrial preparation	ChEMBL.	6834382
Intrinsic activity (functional)	= 0.59	Beta adrenergic receptor agonist activity in reserpine pre-treated guinea pig, isolated, spontaneously beating, right atrial preparation	ChEMBL.	6834382
Kd (functional)	= 4.84	Beta adrenergic receptor antagonistic activity in reserpine pre-treated guinea pig , isolated, spontaneously beating, right atrial preparation	ChEMBL.	6834382
Kd (functional)	= 5.05	Beta adrenergic receptor antagonistic activity in guinea pig, isolated, carbachol-contracted tracheal preparations	ChEMBL.	6834382
pA2 (functional)	= 4.84	Beta adrenergic receptor antagonistic activity in reserpine pre-treated guinea pig , isolated, spontaneously beating, right atrial preparation	ChEMBL.	6834382
pA2 (functional)	= 5.05	Beta adrenergic receptor antagonistic activity in guinea pig, isolated, carbachol-contracted tracheal preparations	ChEMBL.	6834382
pD2 (functional)	= 3.49	Beta adrenergic receptor agonist activity at compound concentration of 100 ug/mL in guinea pig, isolated, carbachol-contracted tracheal preparations	ChEMBL.	6834382
pD2 (functional)	= 5.05	Beta adrenergic receptor agonist activity in guinea pig, isolated, spontaneously beating, right atrial preparation	ChEMBL.	6834382
pD2 (functional)	= 5.18	Beta adrenergic receptor agonist activity in reserpine pre-treated guinea pig, isolated, spontaneously beating, right atrial preparation	ChEMBL.	6834382
pD2 (functional)	= 3.49	Beta adrenergic receptor agonist activity at compound concentration of 100 ug/mL in guinea pig, isolated, carbachol-contracted tracheal preparations	ChEMBL.	6834382
pD2 (functional)	= 5.05	Beta adrenergic receptor agonist activity in guinea pig, isolated, spontaneously beating, right atrial preparation	ChEMBL.	6834382
pD2 (functional)	= 5.18	Beta adrenergic receptor agonist activity in reserpine pre-treated guinea pig, isolated, spontaneously beating, right atrial preparation	ChEMBL.	6834382
Ratio (functional)	= 2700	Ratio of compound Emax(50) to that of isoproterenol Emax(50) in guinea pig, isolated, spontaneously beating, right atrial preparation; Expressed as drug Emax(50)/Iso Emax(50) mean	ChEMBL.	6834382
Ratio (functional)	= 4400	Ratio of compound Emax(50) to that of isoproterenol Emax(50) in reserpine-pretreated, guinea pig, isolated, spontaneously beating, right atrial preparation; Expressed as drug Emax(50)/Iso Emax(50) mean	ChEMBL.	6834382

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: CHEMBL150013
PubChem: 12857725

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 255672