TDR Targets

Basic information

Technical information

TDR Targets ID: 17043
Name: 3-(1H-imidazol-5-yl)propyl N-(3-phenylpropyl) carbamate
MW: 287.357 | Formula: C16H21N3O2
H donors: 2 H acceptors: 2 LogP: 2.75 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=C(OCCCc1c[nH]cn1)NCCCc1ccccc1
InChi: 1S/C16H21N3O2/c20-16(21-11-5-9-15-12-17-13-19-15)18-10-4-8-14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8-11H2,(H,17,19)(H,18,20)
InChiKey: KDKYNTUMWXHVMX-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

N-(3-phenylpropyl)carbamic acid 3-(1H-imidazol-5-yl)propyl ester
3-(3H-imidazol-4-yl)propyl N-(3-phenylpropyl)carbamate
N-(3-phenylpropyl)carbamic acid 3-(3H-imidazol-4-yl)propyl ester

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
Echinococcus granulosus	biogenic amine 5HT receptor	Histamine H3 receptor	445 aa	405 aa	25.2 %
Loa Loa (eye worm)	hypothetical protein	Histamine H3 receptor	445 aa	384 aa	22.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0012	0.0104
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0	0.5
Echinococcus multilocularis	transcription factor Dp 1	0.0042	0.0457	0.3619
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0041	0.0428	0.385
Entamoeba histolytica	hypothetical protein	0.0039	0.0405	0.3637
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0012	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0292	0.5833	0.5833
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0072	0.1113	1
Trypanosoma brucei	unspecified product	0.0021	0.0012	0.0104
Leishmania major	DNA polymerase kappa, putative	0.0021	0.0012	0.0104
Echinococcus multilocularis	GA binding protein alpha chain	0.0079	0.1264	1
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0041	0.0428	0.385
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0041	0.0428	0.0904
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.0012	0.0024
Schistosoma mansoni	ets-related	0.0241	0.474	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.1016	0.1016
Echinococcus granulosus	dna polymerase kappa	0.0021	0.0012	0.0092
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0072	0.1113	0.1113
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0012	0.0104
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0.0012	1
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0041	0.0428	0.339
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0072	0.1113	0.1113
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.0012	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0012	0.0012
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0041	0.0428	0.385
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0012	0.0104
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0012	0.0104
Schistosoma mansoni	lozenge	0.0061	0.0867	0.1828
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0012	0.0104
Schistosoma mansoni	hypothetical protein	0.0039	0.0405	0.0854
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0021	0.0012	0.0271
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0041	0.0428	1
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.0012	0.0092
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0041	0.0428	0.339
Echinococcus granulosus	dna polymerase eta	0.0021	0.0012	0.0092
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0072	0.1113	1
Onchocerca volvulus		0.0486	1	0.5
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.0012	0.0092
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0012	0.0012
Echinococcus granulosus	ubiquitin specific protease 41	0.0041	0.0428	0.339
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0292	0.5833	0.5833
Echinococcus multilocularis	ubiquitin specific protease 41	0.0041	0.0428	0.339
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0012	0.0104
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0041	0.0428	0.385
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0012	0.0104
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0012	0.0104
Brugia malayi	Ets-domain containing protein	0.0079	0.1264	0.1264
Brugia malayi	Fli-1 protein	0.0241	0.474	0.474
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0428	0.0428
Loa Loa (eye worm)	runx1	0.0061	0.0867	0.0867
Giardia lamblia	DINP protein human, muc B family	0.0021	0.0012	0.0271
Schistosoma mansoni	gabp alpha	0.0079	0.1264	0.2667
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0012	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0292	0.5833	0.5833
Loa Loa (eye worm)	hypothetical protein	0.0486	1	1
Toxoplasma gondii	hypothetical protein	0.0292	0.5833	1
Entamoeba histolytica	hypothetical protein	0.0039	0.0405	0.3637
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0012	1
Brugia malayi	Ets-domain containing protein	0.0079	0.1264	0.1264
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0	0.5
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0012	0.0104
Trypanosoma cruzi	DNA polymerase eta, putative	0.0021	0.0012	0.0104
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0405	0.3203
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0041	0.0428	0.0904
Echinococcus granulosus	transcription factor Dp 1	0.0042	0.0457	0.3619
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0012	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0012	0.0104
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0012	0.0104
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0072	0.1113	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0	0.5
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0079	0.1264	0.1264
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0041	0.0428	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0012	0.0104
Echinococcus multilocularis	dna polymerase eta	0.0021	0.0012	0.0092
Entamoeba histolytica	hypothetical protein	0.0039	0.0405	0.3637
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0021	0.0012	0.0104
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.0012	0.0104
Echinococcus multilocularis	Protein lozenge	0.0061	0.0867	0.6856
Loa Loa (eye worm)	hypothetical protein	0.0486	1	1
Schistosoma mansoni	DNA polymerase eta	0.0021	0.0012	0.0024
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0041	0.0428	1
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0405	0.0854
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0072	0.1113	0.8805
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0428	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0072	0.1113	0.8805
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0072	0.1113	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.0012	0.0092
Leishmania major	DNA polymerase eta, putative	0.0021	0.0012	0.0104
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0012	0.0104
Entamoeba histolytica	hypothetical protein	0.0039	0.0405	0.3637
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0041	0.0428	0.339
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0012	0.0012
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0072	0.1113	0.2348
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0041	0.0428	0.0428
Trichomonas vaginalis	DNA polymerase eta, putative	0.0021	0.0012	0.0271
Loa Loa (eye worm)	fli-1 protein	0.0241	0.474	0.474
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0072	0.1113	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0012	0.0104
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0041	0.0428	0.385
Echinococcus granulosus	GA binding protein alpha chain	0.0079	0.1264	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.0012	0.0104
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.0012	0.0024
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0041	0.0428	0.339
Brugia malayi	hypothetical protein	0.0039	0.0405	0.0405
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0012	0.0104
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0405	0.3203
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0292	0.5833	0.5833

Activities

Activity type	Activity value	Assay description	Source	Reference
-Log Ki (binding)	= 4.1	Binding affinity of the compound against H2 receptor of Guinea pig atrium	ChEMBL.	8676353
-Log Ki (binding)	= 4.1	Binding affinity of the compound against H1 receptor of Guinea pig ileum	ChEMBL.	8676353
-Log Ki (binding)	= 7.6	Binding affinity of the compound against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated	ChEMBL.	8676353
ED50 (functional)	= 6.9 mg kg-1	In vivo antagonistic activity against Histamine H3 receptor in mouse after peroral administration was assessed from the brain histamine turnover	ChEMBL.	8676353
ED50 (functional)	= 6.9 mg kg-1	In vivo antagonistic activity against Histamine H3 receptor in mouse after peroral administration was assessed from the brain histamine turnover	ChEMBL.	8676353
Ki (binding)	= 4.1	Binding affinity of the compound against H2 receptor of Guinea pig atrium	ChEMBL.	8676353
Ki (binding)	= 4.1	Binding affinity of the compound against H1 receptor of Guinea pig ileum	ChEMBL.	8676353
Ki (binding)	= 7.6	Binding affinity of the compound against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated	ChEMBL.	8676353
Ki (functional)	= 26 nM	In vitro antagonistic activity of the compound against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.	ChEMBL.	8676353
Ki (functional)	= 26 nM	In vitro antagonistic activity of the compound against Histamine H3 receptor on Synaptosomes of rat cerebral cortex.	ChEMBL.	8676353

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: CHEMBL16639
PubChem: 10541297

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 17043