TDR Targets

Basic information

Technical information

TDR Targets ID: 29941
Name: 2-[2-[(3-chlorophenyl)methyl]-1H-imidazol-5-y l]ethanamine
MW: 235.713 | Formula: C12H14ClN3
H donors: 2 H acceptors: 1 LogP: 2 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: NCCc1c[nH]c(n1)Cc1cccc(c1)Cl
InChi: 1S/C12H14ClN3/c13-10-3-1-2-9(6-10)7-12-15-8-11(16-12)4-5-14/h1-3,6,8H,4-5,7,14H2,(H,15,16)
InChiKey: QRAAJWVMUWKXBW-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

2-[2-(3-chlorobenzyl)-1H-imidazol-5-yl]ethylamine
2-[2-[(3-chlorophenyl)methyl]-3H-imidazol-4-yl]ethanamine
2-[2-(3-chlorobenzyl)-3H-imidazol-4-yl]ethylamine

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Onchocerca volvulus		0.0864	1	1
Loa Loa (eye worm)	hypothetical protein	0.0457	0.5224	0.5224
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0864	1	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0408	0.4651	0.4651
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0864	1	1
Schistosoma mansoni	nuclear receptor	0.0408	0.4651	0.4651
Schistosoma mansoni	RAR-like nuclear receptor	0.0864	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0864	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0864	1	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0408	0.4651	0.4651
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0864	1	1
Loa Loa (eye worm)	hypothetical protein	0.0408	0.4651	0.4651
Loa Loa (eye worm)	hypothetical protein	0.0408	0.4651	0.4651
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0864	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0408	0.4651	0.4651
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0864	1	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0408	0.4651	0.4651
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0864	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0408	0.4651	0.4651
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0864	1	1
Schistosoma mansoni	nuclear receptor	0.0408	0.4651	0.4651
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0408	0.4651	0.4651
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0408	0.4651	0.4651
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0864	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0408	0.4651	0.4651
Brugia malayi	orphan nuclear receptor NR2E1	0.0408	0.4651	0.4651
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0408	0.4651	0.4651
Brugia malayi	Nuclear hormone receptor E75	0.0408	0.4651	0.4651
Schistosoma mansoni	thyroid hormone receptor	0.0864	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0864	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0864	1	1
Brugia malayi	nuclear receptor NHR-88	0.0864	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0864	1	1
Brugia malayi	nuclear hormone receptor	0.0408	0.4651	0.4651
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0864	1	1
Brugia malayi	steroid hormone receptor	0.0864	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0864	1	1
Echinococcus multilocularis	nuclear receptor nhr 48	0.0408	0.4651	0.4651
Loa Loa (eye worm)	hypothetical protein	0.0408	0.4651	0.4651
Brugia malayi	Nuclear hormone receptor-like 1	0.0457	0.5224	0.5224
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0864	1	1
Loa Loa (eye worm)	hypothetical protein	0.0408	0.4651	0.4651
Loa Loa (eye worm)	hypothetical protein	0.0864	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0864	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0864	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0864	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0864	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0864	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0864	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0864	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0457	0.5224	0.5224
Loa Loa (eye worm)	DR-78	0.0408	0.4651	0.4651
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0034	0.0277	0.5
Loa Loa (eye worm)	hypothetical protein	0.0457	0.5224	0.5224
Schistosoma mansoni	nuclear hormone receptor	0.0408	0.4651	0.4651
Brugia malayi	hypothetical protein	0.0457	0.5224	0.5224
Onchocerca volvulus	Bile acid receptor homolog	0.0864	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0864	1	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0408	0.4651	0.4651
Loa Loa (eye worm)	hypothetical protein	0.0408	0.4651	0.4651
Loa Loa (eye worm)	hypothetical protein	0.0408	0.4651	0.4651
Loa Loa (eye worm)	hypothetical protein	0.0457	0.5224	0.5224
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0864	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0864	1	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0037	0.0305	0.0305
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0037	0.0305	0.0305
Loa Loa (eye worm)	hypothetical protein	0.0408	0.4651	0.4651
Echinococcus granulosus	thyroid hormone receptor alpha	0.0408	0.4651	0.4651
Brugia malayi	Steroid receptor seven-up type 2	0.0864	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0864	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0864	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0864	1	1
Loa Loa (eye worm)	hypothetical protein	0.0408	0.4651	0.4651
Echinococcus multilocularis	FTZ F1 alpha	0.0864	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0864	1	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0408	0.4651	0.4651
Brugia malayi	nuclear receptor NHR-67	0.0408	0.4651	0.4651
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0408	0.4651	0.4651
Brugia malayi	photoreceptor-specific nuclear receptor	0.0864	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0457	0.5224	0.5224
Loa Loa (eye worm)	hypothetical protein	0.0408	0.4651	0.4651
Loa Loa (eye worm)	hypothetical protein	0.0408	0.4651	0.4651
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0408	0.4651	0.4651
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0037	0.0305	0.0305
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0408	0.4651	0.4651
Brugia malayi	nuclear hormone receptor	0.0864	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0864	1	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0408	0.4651	0.4651
Schistosoma mansoni	voltage-gated potassium channel	0.004	0.0345	0.0345
Brugia malayi	Nuclear hormone receptor-like 1	0.0457	0.5224	0.5224
Loa Loa (eye worm)	hypothetical protein	0.0457	0.5224	0.5224
Loa Loa (eye worm)	hypothetical protein	0.0864	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0864	1	1
Brugia malayi	hypothetical protein	0.0457	0.5224	0.5224
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0457	0.5224	0.5224
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0864	1	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0408	0.4651	0.4651
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0408	0.4651	0.4651
Echinococcus multilocularis	ecdysone induced protein 78C	0.0864	1	1
Schistosoma mansoni	coup transcription factor	0.0864	1	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0457	0.5224	0.5224
Loa Loa (eye worm)	hypothetical protein	0.0864	1	1
Brugia malayi	nuclear receptor NHR-88	0.0408	0.4651	0.4651
Schistosoma mansoni	voltage-gated potassium channel	0.004	0.0345	0.0345
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0864	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0864	1	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0034	0.0277	0.5
Brugia malayi	ecdysone receptor	0.0408	0.4651	0.4651
Loa Loa (eye worm)	steroid hormone receptor	0.0864	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0864	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0864	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0864	1	1
Loa Loa (eye worm)	hypothetical protein	0.0408	0.4651	0.4651
Brugia malayi	tailless protein	0.0408	0.4651	0.4651
Brugia malayi	Nuclear hormone receptor-like 1	0.0864	1	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0037	0.0305	0.0305
Loa Loa (eye worm)	hypothetical protein	0.0864	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0864	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0864	1	1
Brugia malayi	nuclear receptor RXR	0.0408	0.4651	0.4651
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0864	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0408	0.4651	0.4651
Loa Loa (eye worm)	hypothetical protein	0.0864	1	1
Loa Loa (eye worm)	hypothetical protein	0.0864	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0457	0.5224	0.5224
Schistosoma mansoni	nuclear receptor nhr-48	0.0408	0.4651	0.4651
Loa Loa (eye worm)	hypothetical protein	0.0408	0.4651	0.4651
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0864	1	1
Loa Loa (eye worm)	hypothetical protein	0.0408	0.4651	0.4651
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0864	1	1
Loa Loa (eye worm)	hypothetical protein	0.0864	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0864	1	1
Brugia malayi	hypothetical protein	0.0408	0.4651	0.4651
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0248	0.0248
Schistosoma mansoni	zinc finger protein	0.0408	0.4651	0.4651
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0864	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0864	1	1
Brugia malayi	hypothetical protein	0.0408	0.4651	0.4651
Brugia malayi	nuclear receptor RXR	0.0457	0.5224	0.5224
Echinococcus granulosus	nuclear receptor nhr 48	0.0408	0.4651	0.4651
Brugia malayi	conserved hypotetical protein	0.0408	0.4651	0.4651
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0864	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0864	1	1
Loa Loa (eye worm)	hypothetical protein	0.0864	1	1
Loa Loa (eye worm)	hypothetical protein	0.0457	0.5224	0.5224
Loa Loa (eye worm)	nuclear hormone receptor	0.0408	0.4651	0.4651

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 3.54	H1-Histamine receptor agonism on Guinea pig aorta was evaluated (SEM 0.03-0.18)	ChEMBL.	7731015
Intrinsic activity (functional)	= 0.51	H1-Histamine receptor agonism on Guinea pig aorta was evaluated as Intrinsic activity given as 1.0 with respect to histamine(paired 't'test;p>0.05)	ChEMBL.	7731015
Intrinsic activity (functional)	= 0.76	H1-Histamine receptor agonism on guinea pig ileum as intrinsic activity given as 1.0 with respect to histamine (paired 't'test; p>0.05).	ChEMBL.	7731015
Log EC50 (functional)	= 3.54	H1-Histamine receptor agonism on Guinea pig aorta was evaluated (SEM 0.03-0.18)	ChEMBL.	7731015
pD2 (functional)	= 4.88	Contractile effect on isolated guinea pig ileal segments by H1 (histamine) receptor agonism.	ChEMBL.	7731015
pKb (functional)	0	Contractile effects of compound on the guinea pig aorta as a measure of histamine H1 receptor agonism; f - effect could be antagonized with 1 pM mepyramine addedto the bath solution when a plateau was reached.	ChEMBL.	7731015
pKb (functional)	= 8.81	The H1 receptor-mediated nature of the ileum contractionhas been verified by competition experiments with the H1 receptor antagonist mepyramine	ChEMBL.	7731015
Relative activity (functional)	= 0.4 %	Contractile effect on isolated guinea pig aorta is a measure of H1 (histamine) receptor agonistic activity relative to histamine	ChEMBL.	7731015
Relative activity (functional)	= 0.4 %	Contractile effect on isolated guinea pig aorta is a measure of H1 (histamine) receptor agonistic activity relative to histamine	ChEMBL.	7731015
Relative activity (functional)	= 2 %	Contractile effect on isolated guinea pig ileal segments is a measure of H1 (histamine) receptor agonistic activity relative to histamine.	ChEMBL.	7731015
Relative activity (functional)	= 2 %	Contractile effect on isolated guinea pig ileal segments is a measure of H1 (histamine) receptor agonistic activity relative to histamine.	ChEMBL.	7731015

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: CHEMBL24065
PubChem: 11776253

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 29941