TDR Targets

Basic information

Technical information

TDR Targets ID: 81872
Name: 2-[8-(4,5-dihydro-1H-imidazol-2-yl)phenoxathi in-2-yl]-4,5-dihydro-1H-imidazole
MW: 336.411 | Formula: C18H16N4OS
H donors: 2 H acceptors: 0 LogP: 1.52 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: C1CN=C(N1)c1ccc2c(c1)Sc1c(O2)ccc(c1)C1=NCCN1
InChi: 1S/C18H16N4OS/c1-3-13-15(9-11(1)17-19-5-6-20-17)24-16-10-12(2-4-14(16)23-13)18-21-7-8-22-18/h1-4,9-10H,5-8H2,(H,19,20)(H,21,22)
InChiKey: HZBWSCIBEUHGML-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-[8-(4,5-dihydro-1H-imidazol-2-yl)-2-phenoxathiinyl]-4,5-dihydro-1H-imidazole
2-[8-(2-imidazolin-2-yl)phenoxathiin-2-yl]-2-imidazoline

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Monoamine oxidase A	Starlite/ChEMBL	References
Rattus norvegicus	Monoamine oxidase B	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	Get druggable targets OG5_130722	All targets in OG5_130722
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	Get druggable targets OG5_130722	All targets in OG5_130722
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	Get druggable targets OG5_130722	All targets in OG5_130722

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	Mitochondrial fission process protein 1 homolog	Monoamine oxidase B	520 aa	469 aa	22.0 %
Dictyostelium discoideum	hypothetical protein	Monoamine oxidase B	520 aa	531 aa	23.2 %
Brugia malayi	amine oxidase, flavin-containing family protein	Monoamine oxidase B	520 aa	479 aa	21.7 %
Dictyostelium discoideum	hypothetical protein	Monoamine oxidase B	520 aa	538 aa	21.0 %
Dictyostelium discoideum	hypothetical protein	Monoamine oxidase B	520 aa	539 aa	22.3 %
Dictyostelium discoideum	amine oxidase	Monoamine oxidase B	520 aa	489 aa	29.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	MH2 domain-containing protein	0.0376	0.5027	1
Echinococcus granulosus	tar DNA binding protein	0.0209	0.2596	0.4988
Leishmania major	heat shock protein 83-1	0.0052	0.0319	0.3716
Brugia malayi	hypothetical protein	0.0082	0.0752	0.1388
Trypanosoma brucei	heat shock protein, putative	0.0052	0.0319	0.3716
Echinococcus multilocularis	endoplasmin	0.0049	0.0273	0.0412
Echinococcus multilocularis	isocitrate dehydrogenase	0.0068	0.0543	0.0946
Mycobacterium ulcerans	dehydrogenase	0.0051	0.0292	0.002
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0051	0.0292	0.0959
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0068	0.0543	0.0946
Echinococcus multilocularis		0.0051	0.0292	0.045
Schistosoma mansoni	tar DNA-binding protein	0.0209	0.2596	0.4988
Plasmodium vivax	heat shock protein 86, putative	0.0052	0.0319	0.1074
Plasmodium falciparum	heat shock protein 90	0.0052	0.0319	0.1305
Leishmania major	heat shock protein 83-1	0.0052	0.0319	0.3716
Plasmodium falciparum	endoplasmin, putative	0.0038	0.011	0.045
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0717	1	1
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0051	0.0292	0.3318
Mycobacterium tuberculosis	Possible oxidoreductase	0.0051	0.0292	0.0022
Leishmania major	heat shock protein 83-1	0.0052	0.0319	0.3716
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0068	0.0543	0.0946
Echinococcus granulosus	geminin	0.0383	0.514	1
Leishmania major	heat shock protein 83-1	0.0052	0.0319	0.3716
Leishmania major	heat shock protein 83-1	0.0052	0.0319	0.3716
Brugia malayi	Endoplasmin precursor	0.0052	0.0319	0.0516
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0667	0.9265	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0068	0.0543	0.0967
Trichomonas vaginalis	endoplasmin, putative	0.0038	0.011	0.345
Schistosoma mansoni	tar DNA-binding protein	0.0209	0.2596	0.4988
Brugia malayi	hypothetical protein	0.0051	0.0292	0.0461
Trypanosoma brucei	heat shock protein, putative	0.0052	0.0319	0.3716
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0051	0.0292	0.045
Leishmania major	heat shock protein 83-1	0.0052	0.0319	0.3716
Schistosoma mansoni	tar DNA-binding protein	0.0209	0.2596	0.4988
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0051	0.0292	0.002
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0049	0.0273	0.5
Schistosoma mansoni	hypothetical protein	0.0037	0.0093	0.0058
Trypanosoma cruzi	heat shock protein 85, putative	0.0052	0.0319	0.3716
Trypanosoma cruzi	heat shock protein 85, putative	0.0045	0.0209	0.2117
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0068	0.0543	0.0946
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0051	0.0292	0.0959
Plasmodium vivax	endoplasmin, putative	0.0052	0.0319	0.1074
Loa Loa (eye worm)	TAR-binding protein	0.0209	0.2596	0.5102
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0752	0.1388
Schistosoma mansoni	amine oxidase	0.0051	0.0292	0.045
Entamoeba histolytica	hypothetical protein	0.0154	0.1804	1
Plasmodium vivax	heat shock protein, putative	0.0199	0.2448	1
Brugia malayi	hypothetical protein	0.0154	0.1804	0.3507
Toxoplasma gondii	heat shock protein 90, putative	0.0052	0.0319	0.1074
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0052	0.0319	1
Leishmania major	heat shock protein 83-1	0.0052	0.0319	0.3716
Toxoplasma gondii	isocitrate dehydrogenase	0.0068	0.0543	0.2013
Echinococcus granulosus	heat shock protein 90	0.0052	0.0319	0.0504
Echinococcus granulosus	endoplasmin	0.0049	0.0273	0.0412
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0051	0.0292	0.1193
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0209	0.2596	0.5102
Schistosoma mansoni	endoplasmin	0.0052	0.0319	0.0504
Schistosoma mansoni	tar DNA-binding protein	0.0209	0.2596	0.4988
Trichomonas vaginalis	heat shock protein, putative	0.0049	0.0273	0.8533
Schistosoma mansoni	tar DNA-binding protein	0.0209	0.2596	0.4988
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0068	0.0543	0.6968
Trypanosoma brucei	heat shock protein, putative	0.0052	0.0319	0.3716
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0051	0.0292	0.045
Onchocerca volvulus		0.0051	0.0292	1
Trypanosoma brucei	heat shock protein, putative	0.0052	0.0319	0.3716
Trypanosoma brucei	heat shock protein 90, putative	0.0052	0.0319	0.3716
Echinococcus multilocularis	heat shock protein 90	0.0052	0.0319	0.0504
Leishmania major	heat shock protein 83-1	0.0052	0.0319	0.3716
Plasmodium vivax	hypothetical protein, conserved	0.0051	0.0292	0.0959
Brugia malayi	isocitrate dehydrogenase	0.0068	0.0543	0.0967
Trypanosoma cruzi	PAB1-binding protein , putative	0.0082	0.0752	1
Trichomonas vaginalis	heat shock protein, putative	0.0045	0.0209	0.655
Loa Loa (eye worm)	endoplasmin	0.0052	0.0319	0.0516
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0051	0.0292	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0154	0.1804	0.3428
Trypanosoma cruzi	heat shock protein 85, putative	0.0052	0.0319	0.3716
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0051	0.0292	0.045
Trichomonas vaginalis	heat shock protein, putative	0.0038	0.011	0.345
Echinococcus multilocularis	geminin	0.0383	0.514	1
Echinococcus granulosus	heat shock protein 90	0.0045	0.0209	0.0287
Leishmania major	heat shock protein 83-1	0.0052	0.0319	0.3716
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0068	0.0543	0.6968
Echinococcus multilocularis	heat shock protein	0.0052	0.0319	0.0504
Brugia malayi	RNA binding protein	0.0209	0.2596	0.5102
Brugia malayi	heat shock protein 90	0.0052	0.0319	0.0516
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0068	0.0543	0.0946
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0292	0.0461
Trypanosoma cruzi	heat shock protein 85, putative	0.0052	0.0319	0.3716
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0051	0.0292	0.3318
Leishmania major	hypothetical protein, conserved	0.0082	0.0752	1
Leishmania major	heat shock protein 83-1	0.0052	0.0319	0.3716
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0292	0.0461
Trypanosoma brucei	Heat shock protein 83, putative	0.0052	0.0319	0.3716
Plasmodium falciparum	ataxin-2 like protein, putative	0.0082	0.0752	0.3074
Toxoplasma gondii	LsmAD domain-containing protein	0.0082	0.0752	0.289
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0292	0.0461
Trichomonas vaginalis	heat shock protein, putative	0.0049	0.0273	0.8533
Leishmania major	heat shock protein 83-1	0.0052	0.0319	0.3716
Schistosoma mansoni	hypothetical protein	0.0383	0.514	1
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0051	0.0292	1
Plasmodium vivax	hypothetical protein, conserved	0.0051	0.0292	0.0959
Trypanosoma brucei	heat shock protein 90, putative	0.0052	0.0319	0.3716
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0154	0.1804	0.3428
Entamoeba histolytica	hypothetical protein	0.0154	0.1804	1
Echinococcus multilocularis	heat shock protein 90	0.0045	0.0209	0.0287
Plasmodium falciparum	protoporphyrinogen oxidase	0.0051	0.0292	0.1193
Schistosoma mansoni	heat shock protein	0.0052	0.0319	0.0504
Trypanosoma brucei	PAB1-binding protein , putative	0.0082	0.0752	1
Brugia malayi	MH2 domain containing protein	0.0376	0.5027	1
Mycobacterium ulcerans	monoamine oxidase	0.0051	0.0292	0.002
Leishmania major	heat shock protein 83-1	0.0052	0.0319	0.3716
Toxoplasma gondii	isocitrate dehydrogenase	0.0068	0.0543	0.2013
Entamoeba histolytica	hypothetical protein	0.0154	0.1804	1
Leishmania major	heat shock protein 83-1	0.0052	0.0319	0.3716
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0068	0.0543	0.6968
Leishmania major	heat shock protein 83-1	0.0052	0.0319	0.3716
Echinococcus multilocularis	tar DNA binding protein	0.0209	0.2596	0.4988
Trypanosoma brucei	heat shock protein, putative	0.0052	0.0319	0.3716
Trypanosoma cruzi	heat shock protein 90, putative	0.0045	0.0209	0.2117
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0051	0.0292	0.0959
Trypanosoma brucei	heat shock protein, putative	0.0052	0.0319	0.3716
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0068	0.0543	0.2013
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0037	0.0093	0.0058
Schistosoma mansoni	heat shock protein	0.0052	0.0319	0.0504
Brugia malayi	RNA recognition motif domain containing protein	0.0209	0.2596	0.5102
Brugia malayi	SWIRM domain containing protein	0.0051	0.0292	0.0461
Schistosoma mansoni	transcription factor LCR-F1	0.0154	0.1804	0.3428
Treponema pallidum	heat shock protein 90	0.0049	0.0273	0.5
Giardia lamblia	Grp94/Hsp90	0.0049	0.0273	0.5748
Trypanosoma cruzi	heat shock protein 90, putative	0.0052	0.0319	0.3716
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0292	0.0461
Schistosoma mansoni	amine oxidase	0.0051	0.0292	0.045
Loa Loa (eye worm)	RNA binding protein	0.0209	0.2596	0.5102
Plasmodium vivax	ataxin-2 like protein, putative	0.0082	0.0752	0.289
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0051	0.0292	0.045
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0068	0.0543	0.0301
Brugia malayi	hypothetical protein	0.0053	0.0329	0.0534
Brugia malayi	Isocitrate dehydrogenase	0.0068	0.0543	0.0967
Entamoeba histolytica	heat shock protein 90, putative	0.0052	0.0319	0.1471
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0049	0.0273	0.3036
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0068	0.0543	0.6968
Schistosoma mansoni	hypothetical protein	0.0383	0.514	1
Leishmania major	UDP-galactopyranose mutase	0.0051	0.0292	0.3318
Loa Loa (eye worm)	heat shock protein 90	0.0052	0.0319	0.0516
Trichomonas vaginalis	heat shock protein, putative	0.0052	0.0319	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0376	0.5027	1
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0051	0.0292	0.045
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0051	0.0292	0.045
Trypanosoma cruzi	PAB1-binding protein , putative	0.0082	0.0752	1
Echinococcus granulosus	heat shock protein	0.0052	0.0319	0.0504
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0045	0.0209	0.0287
Schistosoma mansoni	hypothetical protein	0.0154	0.1804	0.3428
Entamoeba histolytica	heat shock protein 90, putative	0.0052	0.0319	0.1471
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0292	0.0461
Toxoplasma gondii	Hsp90 domain-containing protein	0.0199	0.2448	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0068	0.0543	0.0946
Toxoplasma gondii	heat shock protein HSP90	0.0052	0.0319	0.1074
Brugia malayi	amine oxidase, flavin-containing family protein	0.0051	0.0292	0.0461
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0051	0.0292	0.1193
Brugia malayi	TAR-binding protein	0.0209	0.2596	0.5102
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0068	0.0543	0.222
Plasmodium falciparum	ataxin-2 like protein, putative	0.0082	0.0752	0.3074
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0292	0.0461
Trypanosoma brucei	heat shock protein, putative	0.0052	0.0319	0.3716
Mycobacterium ulcerans	oxidoreductase	0.0051	0.0292	0.002
Leishmania major	heat shock protein 83-1	0.0052	0.0319	0.3716
Trypanosoma brucei	heat shock protein, putative	0.0052	0.0319	0.3716
Toxoplasma gondii	histone lysine-specific demethylase	0.0051	0.0292	0.0959
Schistosoma mansoni	endoplasmin	0.0052	0.0319	0.0504
Entamoeba histolytica	hypothetical protein	0.0154	0.1804	1
Leishmania major	heat shock protein 83-1	0.0052	0.0319	0.3716
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0051	0.0292	0.0022
Leishmania major	heat shock protein 83-1	0.0052	0.0319	0.3716
Plasmodium falciparum	heat shock protein 90, putative	0.0199	0.2448	1
Trypanosoma cruzi	Heat shock protein 83, putative	0.0052	0.0319	0.3716
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0037	0.0093	0.0058
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0068	0.0543	0.6968
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0068	0.0543	0.0946

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1 uM	Inhibitory concentration against rat brain mitochondrial monoamine oxidase A	ChEMBL.	8627609
IC50 (binding)	= 1 uM	Inhibitory concentration against rat brain mitochondrial monoamine oxidase A	ChEMBL.	8627609
IC50 (binding)	= 10 uM	Inhibitory activity of the compound against rat brain mitochondrial Monoamine oxidase B	ChEMBL.	8627609
IC50 (binding)	= 10 uM	Inhibitory activity of the compound against rat brain mitochondrial Monoamine oxidase B	ChEMBL.	8627609

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: CHEMBL53617
PubChem: 10830692

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 81872