TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 187.238 | Formula: C12H13NO
H donors: 1 H acceptors: 0 LogP: 2 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)cccc2CN
InChi: 1S/C12H13NO/c1-14-11-5-6-12-9(7-11)3-2-4-10(12)8-13/h2-7H,8,13H2,1H3
InChiKey: HOVVWANIDLIBGI-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

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	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 %
Echinococcus multilocularis	fmrfamide receptor	Adrenergic receptor alpha-2	450 aa	366 aa	19.9 %
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 %
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 %
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 %
Schistosoma mansoni	amine GPCR	Adrenergic receptor alpha-2	450 aa	439 aa	29.2 %
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0282	0.0904
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0217	0.0693
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.0205	0.0836
Brugia malayi	CXXC zinc finger family protein	0.003	0.0169	0.0689
Schistosoma mansoni	hypothetical protein	0.0353	0.2555	0.832
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.021	0.0859
Echinococcus granulosus	geminin	0.0353	0.2555	0.832
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0282	0.0904
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0859	0.3558
Echinococcus multilocularis	pyruvate kinase	0.0035	0.0205	0.0653
Schistosoma mansoni	hypothetical protein	0.0016	0.0071	0.0215
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.1364	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0282	0.0904
Trichomonas vaginalis	pyruvate kinase, putative	0.0035	0.0205	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0217	1
Brugia malayi	NNMT/PNMT/TEMT family protein	0.0333	0.2407	1
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.052	0.3785	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0071	0.0278
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0282	0.0904
Echinococcus multilocularis	geminin	0.0353	0.2555	0.832
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0017	0.0055
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.0205	0.0513
Giardia lamblia	Pyruvate kinase	0.0035	0.0205	1
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.0205	0.0836
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.0205	0.0513
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0282	0.1156
Echinococcus granulosus	pyruvate kinase	0.0018	0.0081	0.0249
Leishmania major	polypeptide deformylase-like protein, putative	0.052	0.3785	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.021	0.0859
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0018	0.0044
Treponema pallidum	polypeptide deformylase (def)	0.1364	1	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0169	0.0689
Echinococcus multilocularis	pyruvate kinase	0.0035	0.0205	0.0653
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0331	0.1359
Echinococcus granulosus	GPCR family 2	0.0016	0.0071	0.0215
Schistosoma mansoni	cpg binding protein	0.0031	0.0182	0.0578
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0128	0.0515
Echinococcus granulosus	pyruvate kinase	0.0018	0.0081	0.0249
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.052	0.3785	1
Schistosoma mansoni	pyruvate kinase	0.0018	0.0081	0.0249
Trypanosoma brucei	Peptide deformylase 2	0.052	0.3785	1
Loa Loa (eye worm)	hypothetical protein	0.0333	0.2407	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0071	0.0278
Brugia malayi	Pyruvate kinase, alpha/beta domain containing protein	0.001	0.0027	0.0097
Schistosoma mansoni	pyruvate kinase	0.0035	0.0205	0.0653
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0063	0.0415	0.1338
Plasmodium vivax	pyruvate kinase, putative	0.0035	0.0205	0.0125
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0071	0.0278
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0035	0.0205	0.0836
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0205	0.0836
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0282	0.0904
Toxoplasma gondii	pyruvate kinase PyK1	0.0035	0.0205	0.0125
Onchocerca volvulus	Huntingtin homolog	0.0123	0.0859	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0018	0.0044
Echinococcus multilocularis	cpg binding protein	0.0031	0.0182	0.0578
Schistosoma mansoni	hypothetical protein	0.0016	0.0071	0.0215
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.1364	1	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0331	0.1359
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.0333	0.2407	1
Loa Loa (eye worm)	pyruvate kinase-PB	0.0024	0.0128	0.0515
Schistosoma mansoni	hypothetical protein	0.0035	0.021	0.067
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0282	0.0904
Schistosoma mansoni	hypothetical protein	0.0016	0.0071	0.0215
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.0205	0.0836
Echinococcus granulosus	pyruvate kinase	0.0035	0.0205	0.0653
Brugia malayi	hypothetical protein	0.0123	0.0859	0.3558
Schistosoma mansoni	cpg binding protein	0.003	0.0169	0.0537
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0071	0.0215
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0331	0.1359
Trichomonas vaginalis	pyruvate kinase, putative	0.0035	0.0205	1
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0081	0.0249
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0331	0.1359
Plasmodium vivax	peptide deformylase, putative	0.1364	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0282	0.1156
Echinococcus multilocularis	pyruvate kinase	0.0027	0.0151	0.0478
Echinococcus granulosus	dnaJ subfamily B	0.0423	0.307	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0071	0.0215
Onchocerca volvulus	Huntingtin homolog	0.0123	0.0859	1
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0018	0.0059
Entamoeba histolytica	hypothetical protein	0.0036	0.0217	1
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0071	0.0278
Trypanosoma brucei	Polypeptide deformylase 1	0.052	0.3785	1
Trypanosoma cruzi	Peptide deformylase 2, putative	0.052	0.3785	1
Plasmodium falciparum	pyruvate kinase	0.0035	0.0205	0.0125
Mycobacterium ulcerans	peptide deformylase	0.1364	1	1
Schistosoma mansoni	hypothetical protein	0.0036	0.0217	0.0693
Plasmodium falciparum	peptide deformylase	0.1364	1	1
Toxoplasma gondii	hypothetical protein	0.1364	1	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.0205	0.0513
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0217	0.0693
Echinococcus granulosus	pyruvate kinase	0.0035	0.0205	0.0653
Entamoeba histolytica	hypothetical protein	0.0036	0.0217	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0056	0.0365	0.0287
Echinococcus granulosus	cpg binding protein	0.0031	0.0182	0.0578
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0071	0.0215
Echinococcus granulosus	pyruvate kinase	0.0018	0.0081	0.0249
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0217	0.0693
Echinococcus multilocularis	dnaJ subfamily B	0.0423	0.307	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0217	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0071	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0333	0.2407	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0071	0.0215
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.1364	1	0.5
Schistosoma mansoni	hypothetical protein	0.0423	0.307	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0071	0.0215
Schistosoma mansoni	cpg binding protein	0.0031	0.0182	0.0578
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0081	0.0249
Trypanosoma cruzi	Peptide deformylase 2, putative	0.052	0.3785	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0859	0.3558
Schistosoma mansoni	pyruvate kinase	0.0035	0.0205	0.0653
Brugia malayi	hypothetical protein	0.0036	0.0217	0.0887
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0035	0.0205	0.0836
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0081	0.0249
Schistosoma mansoni	hypothetical protein	0.0353	0.2555	0.832
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0282	0.0904

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 4.82	Inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase (PNMT)	ChEMBL.	10091706
Ki (binding)	= 5.34	Inhibition of [3H]-clonidine binding to the rat alpha2-adrenoceptor	ChEMBL.	10091706
Ki (binding)	= 4.6 uM	Inhibition of [3H]-Clonidine binding to Alpha-2 adrenergic receptor	ChEMBL.	9406590
Ki (binding)	= 4.6 uM	Inhibition of [3H]-Clonidine binding to Alpha-2 adrenergic receptor	ChEMBL.	9406590
Ki (binding)	= 15 uM	Inhibition of Phenylethanolamine N-methyltransferase (PNMT)	ChEMBL.	9406590
Ki (binding)	= 15 uM	Inhibition of Phenylethanolamine N-methyltransferase (PNMT)	ChEMBL.	9406590
Log Ki (binding)	= 4.82	Inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase (PNMT)	ChEMBL.	10091706
Log Ki (binding)	= 5.34	Inhibition of [3H]-clonidine binding to the rat alpha2-adrenoceptor	ChEMBL.	10091706
Selectivity ratio (binding)	= 0.31	Selectivity was expressed as the ratio is Ki of alpha 2-Adrenoreceptor to tht of PNMT	ChEMBL.	9406590

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: CHEMBL131412

Bibliographic References

2 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 225233