TDR Targets

Basic information

Technical information

TDR Targets ID: 141429
Name: 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-pr opylphenyl)-1H-imidazole
MW: 312.433 | Formula: C17H20N4S
H donors: 2 H acceptors: 2 LogP: 4.04 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCc1ccc(cc1)c1c[nH]c(n1)SCCc1c[nH]cn1
InChi: 1S/C17H20N4S/c1-2-3-13-4-6-14(7-5-13)16-11-19-17(21-16)22-9-8-15-10-18-12-20-15/h4-7,10-12H,2-3,8-9H2,1H3,(H,18,20)(H,19,21)
InChiKey: URBTVSJDFXZLFS-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-(1H-imidazol-5-yl)ethylthio]-5-(4-propylphenyl)-1H-imidazole
2-[2-(3H-imidazol-4-yl)ethylsulfanyl]-4-(4-propylphenyl)-3H-imidazole
2-[2-(3H-imidazol-4-yl)ethylthio]-4-(4-propylphenyl)-3H-imidazole

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Histamine H3 receptor	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	Histamine H3 receptor	445 aa	384 aa	22.4 %
Echinococcus granulosus	biogenic amine 5HT receptor	Histamine H3 receptor	445 aa	405 aa	25.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0095	0.0528	1
Schistosoma mansoni	camp-dependent protein kinase type II regulatory subunit	0.0095	0.0528	0.0528
Mycobacterium ulcerans	hypothetical protein	0.0095	0.0528	0.5
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0095	0.0528	0.0581
Trypanosoma brucei	cAMP response protein 1, putative	0.0095	0.0528	1
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0095	0.0528	0.0581
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0209	0.2084	0.2292
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0143	0.1177	0.1177
Mycobacterium tuberculosis	Probable transcriptional regulatory protein Cmr	0.0095	0.0528	0.5
Leishmania major	hypothetical protein, unknown function	0.0095	0.0528	1
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0143	0.1177	0.1295
Schistosoma mansoni	hypothetical protein	0.0066	0.0131	0.0131
Echinococcus granulosus	patatin phospholipase domain containing protein	0.0095	0.0528	0.0581
Schistosoma mansoni	serine/threonine protein kinase	0.0095	0.0528	0.0528
Mycobacterium ulcerans	regulatory protein	0.0095	0.0528	0.5
Chlamydia trachomatis	cAMP-dependent protein kinase regulatory subunit	0.0095	0.0528	0.5
Plasmodium vivax	rap guanine nucleotide exchange factor, putative	0.0095	0.0528	0.5
Leishmania major	regulatory subunit of protein kinase a-like protein	0.0095	0.0528	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0143	0.1177	0.1295
Mycobacterium ulcerans	transmembrane transport protein	0.0095	0.0528	0.5
Toxoplasma gondii	cAMP-dependent protein kinase regulatory subunit	0.0095	0.0528	0.5
Trypanosoma cruzi	cyclic nucleotide-binding domain containing protein, putative	0.0095	0.0528	1
Brugia malayi	Cyclic-nucleotide gated cation channel, C. elegans tax-4 ortholog	0.0095	0.0528	0.0581
Brugia malayi	Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative	0.0095	0.0528	0.0581
Giardia lamblia	CAMP-dependent protein kinase regulatory chain	0.0095	0.0528	0.5
Brugia malayi	N-terminal motif family protein	0.0095	0.0528	0.0581
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0675	0.8444	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0209	0.2084	0.2292
Trypanosoma cruzi	cAMP response protein 1, putative	0.0095	0.0528	1
Echinococcus multilocularis	expressed conserved protein	0.0095	0.0528	0.0581
Toxoplasma gondii	cyclic nucleotide-binding domain-containing protein	0.0095	0.0528	0.5
Schistosoma mansoni	neuropathy target esterase/swiss cheese-related protein	0.0095	0.0528	0.0528
Mycobacterium tuberculosis	Probable glutamine-transport ATP-binding protein ABC transporter GlnQ	0.0095	0.0528	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0143	0.1177	0.1258
Toxoplasma gondii	cyclic nucleotide-binding domain-containing protein	0.0095	0.0528	0.5
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0095	0.0528	0.0581
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0095	0.0528	0.0581
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0528	0.0581
Treponema pallidum	cyclic nucleotide binding protein	0.0095	0.0528	0.5
Echinococcus multilocularis	cAMP dependent protein kinase type II regulatory	0.0095	0.0528	0.0581
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0095	0.0528	1
Schistosoma mansoni	cyclic nucleotide-gated ion channel	0.0095	0.0528	0.0528
Echinococcus granulosus	voltage gated potassium channel	0.0209	0.2084	0.2292
Trypanosoma cruzi	hypothetical protein, conserved	0.0095	0.0528	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0143	0.1177	0.1295
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0095	0.0528	1
Trypanosoma brucei	S-adenosylmethionine decarboxylase	0.0069	0.0165	0.0854
Leishmania major	protein kinase, putative	0.0095	0.0528	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0095	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3223	0.3545
Leishmania major	protein kinase A regulatory subunit, putative	0.0095	0.0528	1
Schistosoma mansoni	camp-dependent protein kinase type I-beta regulatory subunit	0.0095	0.0528	0.0528
Toxoplasma gondii	cyclic nucleotide-binding domain-containing protein	0.0095	0.0528	0.5
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0095	0.0528	0.5
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0143	0.1177	0.1295
Loa Loa (eye worm)	S-adenosylmethionine decarboxylase proenzyme	0.0069	0.0165	0.0182
Schistosoma mansoni	camp-dependent protein kinase type I-beta regulatory subunit	0.0095	0.0528	0.0528
Echinococcus multilocularis	patatin phospholipase domain containing protein	0.0095	0.0528	0.0581
Echinococcus granulosus	hyperpolarization activated cyclic	0.0143	0.1177	0.1295
Trichomonas vaginalis	cAMP-dependent protein kinase regulatory subunit, putative	0.0095	0.0528	0.0477
Echinococcus granulosus	cAMP dependent protein kinase type II regulatory	0.0095	0.0528	0.0581
Mycobacterium tuberculosis	Conserved protein	0.0095	0.0528	0.5
Toxoplasma gondii	protein kinase G AGC kinase family member PKG	0.0095	0.0528	0.5
Mycobacterium ulcerans	hypothetical protein	0.0095	0.0528	0.5
Onchocerca volvulus		0.0095	0.0528	1
Schistosoma mansoni	serine/threonine protein kinase	0.0095	0.0528	0.0528
Mycobacterium tuberculosis	Probable conserved transmembrane transport protein	0.0095	0.0528	0.5
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0143	0.1177	0.1177
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0095	0.0528	0.0528
Trypanosoma cruzi	cAMP response protein 1	0.0095	0.0528	1
Trypanosoma cruzi	protein kinase A regulatory subunit	0.0095	0.0528	1
Schistosoma mansoni	voltage-gated potassium channel	0.0209	0.2084	0.2084
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0143	0.1177	0.1177
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0528	0.0581
Trypanosoma cruzi	regulatory subunit of protein kinase a-like protein, putative	0.0095	0.0528	1
Brugia malayi	NNMT/PNMT/TEMT family protein	0.0293	0.3223	0.3545
Trichomonas vaginalis	cAMP-dependent protein kinase type I-beta regulatory subunit, putative	0.0095	0.0528	0.0477
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0095	0.0528	0.5
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0722	0.9093	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0095	0.0528	0.0581
Loa Loa (eye worm)	hypothetical protein	0.0627	0.779	0.8567
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0722	0.9093	1
Trypanosoma brucei	Flagellar Member 6	0.0095	0.0528	1
Trypanosoma brucei	S-adenosylmethionine decarboxylase	0.0069	0.0165	0.0854
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3223	0.3545
Brugia malayi	Egg laying defective protein 4	0.0095	0.0528	0.0581
Schistosoma mansoni	camp-dependent protein kinase regulatory chain	0.0095	0.0528	0.0528
Leishmania major	hypothetical protein, conserved	0.0095	0.0528	1
Echinococcus multilocularis	voltage gated potassium channel	0.0209	0.2084	0.2292
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0095	0.0528	0.0477
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0143	0.1177	0.1177
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0722	0.9093	1
Schistosoma mansoni	voltage-gated potassium channel	0.0114	0.0781	0.0781
Brugia malayi	cAMP-dependent protein kinase regulatory chain, putative	0.0095	0.0528	0.0581
Echinococcus multilocularis	cAMP dependent protein kinase type I beta	0.0095	0.0528	0.0581
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0143	0.1177	0.1295
Trichomonas vaginalis	conserved hypothetical protein	0.0095	0.0528	0.0477
Echinococcus granulosus	cGMP dependent protein kinase	0.0095	0.0528	0.0581
Brugia malayi	aryl hydrocarbon receptor nuclear translocator protein, putative	0.0066	0.0131	0.0145
Schistosoma mansoni	60S ribosomal protein L21	0.0114	0.0781	0.0781
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0722	0.9093	1
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0143	0.1177	0.1295
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0143	0.1177	0.1295
Plasmodium falciparum	cAMP-dependent protein kinase regulatory subunit	0.0095	0.0528	0.5
Brugia malayi	S-adenosylmethionine decarboxylase proenzyme	0.0069	0.0165	0.0182
Leishmania major	hypothetical protein, conserved	0.0095	0.0528	1
Loa Loa (eye worm)	hypothetical protein	0.0209	0.2084	0.2292
Treponema pallidum	catabolite gene activator	0.0095	0.0528	0.5
Treponema pallidum	catabolite gene activator (Crp)	0.0095	0.0528	0.5
Schistosoma mansoni	camp-dependent protein kinase type II-alpha regulatory subunit	0.0095	0.0528	0.0528
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0143	0.1177	0.1177
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.0293	0.3223	0.3545
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0095	0.0528	0.0581
Schistosoma mansoni	voltage-gated potassium channel	0.0209	0.2084	0.2084
Loa Loa (eye worm)	hypothetical protein	0.0143	0.1177	0.1295
Echinococcus granulosus	cAMP dependent protein kinase type I beta	0.0095	0.0528	0.0581
Trypanosoma cruzi	cAMP binding protein, putative	0.0095	0.0528	1
Leishmania major	cyclic nucleotide-binding protein-like protein	0.0095	0.0528	1
Schistosoma mansoni	hypothetical protein	0.0095	0.0528	0.0528
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0675	0.8444	1
Toxoplasma gondii	cyclic nucleotide-binding domain-containing protein	0.0095	0.0528	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0095	0.0528	0.0528
Schistosoma mansoni	camp-dependent rap1 guanine-nucleotide exchange factor	0.0095	0.0528	0.0528
Trypanosoma brucei	S-adenosylmethionine decarboxylase proenzyme, putative	0.0069	0.0165	0.0854
Mycobacterium ulcerans	hypothetical protein	0.0095	0.0528	0.5
Schistosoma mansoni	similar to Protein C20orf152 homolog	0.0095	0.0528	0.0528
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0095	0.0528	1
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0095	0.0528	0.0581
Mycobacterium leprae	Conserved hypothetical protein	0.0095	0.0528	1
Treponema pallidum	cyclic nucleotide binding protein	0.0095	0.0528	0.5
Echinococcus granulosus	cAMP dependent protein kinase regulatory	0.0095	0.0528	0.0581
Echinococcus granulosus	S adenosylmethionine decarboxylase proenzyme	0.0069	0.0165	0.0182
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0209	0.2084	0.2292
Mycobacterium ulcerans	hypothetical protein	0.0095	0.0528	0.5
Echinococcus multilocularis	cAMP dependent protein kinase regulatory	0.0095	0.0528	0.0581
Echinococcus granulosus	hyperpolarization activated cyclic	0.0143	0.1177	0.1295
Echinococcus multilocularis	S adenosylmethionine decarboxylase proenzyme	0.0069	0.0165	0.0182
Schistosoma mansoni	voltage-gated potassium channel	0.0789	1	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0095	0.0528	0.5
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0143	0.1177	0.1295
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0143	0.1177	0.1295
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0143	0.1177	0.1295
Plasmodium vivax	CAMP-dependent protein kinase regulatory subunit, putative	0.0095	0.0528	0.5
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0143	0.1177	0.1295
Loa Loa (eye worm)	cAMP-dependent protein kinase regulatory subunit	0.0095	0.0528	0.0581
Trypanosoma brucei	cAMP binding protein, putative	0.0095	0.0528	1
Leishmania major	protein kinase, putative	0.0095	0.0528	1
Schistosoma mansoni	voltage-gated potassium channel	0.0143	0.1177	0.1177
Trypanosoma brucei	protein kinase A regulatory subunit	0.0095	0.0528	1
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0143	0.1177	0.1295
Loa Loa (eye worm)	AGC/PKG protein kinase	0.0095	0.0528	0.0581
Trypanosoma cruzi	regulatory subunit of protein kinase a-like protein, putative	0.0095	0.0528	1
Plasmodium falciparum	cGMP-dependent protein kinase	0.0095	0.0528	0.5
Echinococcus granulosus	single minded 2	0.0066	0.0131	0.0145
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0095	0.0528	0.0477
Mycobacterium ulcerans	transcriptional regulatory protein	0.0095	0.0528	0.5
Schistosoma mansoni	neuropathy target esterase/swiss cheese-related protein	0.0095	0.0528	0.0528
Leishmania major	hypothetical protein, conserved	0.0095	0.0528	1
Trypanosoma cruzi	Flagellar Member 6	0.0095	0.0528	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0143	0.1177	0.1258

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -7.4	Inhibition of [3H]-NAMHA binding to rat brain membrane histamine H3-receptor	ChEMBL.	9258364
Log Ki (binding)	= 7.4	Inhibition of [3H]-NAMHA binding to rat brain membrane histamine H3-receptor	ChEMBL.	9258364
logP (ADMET)	= 1.36	LogP of the monoprotonated species of the compound (monocation)	ChEMBL.	9258364
logP (ADMET)	= 4.09	LogP of the free base of the compound (neutral species).	ChEMBL.	9258364
pA2 (functional)		Compound was tested for H3-antagonist potency on electrically stimulated guinea pig ileum; Unsurmountable antagonism at concentration > 10-7 M	ChEMBL.	9258364
pA2 (functional)	0	Compound was tested for H3-antagonist potency on electrically stimulated guinea pig ileum; Unsurmountable antagonism at concentration > 10-7 M	ChEMBL.	9258364
pKa,1 (ADMET)	= 4.34	dissociation constant corresponding to the 4(5)-alkylimidazole	ChEMBL.	9258364
pKa,2 (ADMET)	= 7.03	dissociation constant corresponding to the 4(5)-phenyl-2-thiomidazole	ChEMBL.	9258364

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: CHEMBL87817
PubChem: 23275959

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 141429