TDR Targets

Basic information

Technical information

TDR Targets ID: 988066
Name: 4-[[2-amino-5-[(4-methoxyphenyl)methyl]-3-met hylimidazol-4-yl]methyl]-2,6-dimethoxyphenol
MW: 383.441 | Formula: C21H25N3O4
H donors: 2 H acceptors: 1 LogP: 2.84 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)Cc1[nH]c(=N)n(c1Cc1cc(OC)c(c(c1)OC)O)C
InChi: 1S/C21H25N3O4/c1-24-17(10-14-11-18(27-3)20(25)19(12-14)28-4)16(23-21(24)22)9-13-5-7-15(26-2)8-6-13/h5-8,11-12,25H,9-10H2,1-4H3,(H2,22,23)
InChiKey: DMFFDOWRZFDQGT-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

4-[[2-amino-5-[(4-methoxyphenyl)methyl]-3-methyl-imidazol-4-yl]methyl]-2,6-dimethoxy-phenol
4-[[2-amino-5-[(4-methoxyphenyl)methyl]-3-methyl-4-imidazolyl]methyl]-2,6-dimethoxyphenol
4-[[2-amino-5-(4-methoxybenzyl)-3-methyl-imidazol-4-yl]methyl]-2,6-dimethoxy-phenol

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
Brugia malayi	hypothetical protein	0.0152	0.3155	0.3155
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0067	0.1278	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0067	0.1278	0.5
Loa Loa (eye worm)	hypothetical protein	0.0127	0.2608	0.2608
Brugia malayi	dihydrofolate reductase family protein	0.0175	0.3672	0.3672
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0203	0.0203
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.5338	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0778	0.1928
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.034	0.0397
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0175	0.3672	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0067	0.1278	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0778	0.0778
Echinococcus granulosus	tar DNA binding protein	0.0192	0.4033	0.4033
Onchocerca volvulus		0.0152	0.3155	0.8008
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.5338	1
Brugia malayi	Muscleblind-like protein	0.0147	0.3037	0.3037
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.5338	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.5338	1
Loa Loa (eye worm)	RNA binding protein	0.0192	0.4033	0.4033
Onchocerca volvulus		0.0094	0.1877	0.4765
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0778	0.0778
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0778	0.0778
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0778	0.1928
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0175	0.3672	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0778	0.1928
Brugia malayi	RNA binding protein	0.0192	0.4033	0.4033
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.034	0.034
Loa Loa (eye worm)	dihydrofolate reductase	0.0175	0.3672	0.3672
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0778	0.0778
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0778	0.0778
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0094	0.1877	0.1877
Chlamydia trachomatis	dihydrofolate reductase	0.0175	0.3672	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.034	0.0458
Echinococcus multilocularis	muscleblind protein 1	0.0147	0.3037	0.3037
Schistosoma mansoni	tar DNA-binding protein	0.0192	0.4033	1
Schistosoma mansoni	hypothetical protein	0.0176	0.3686	0.914
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.034	0.0397
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.034	0.5
Onchocerca volvulus		0.0025	0.034	0.0864
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0067	0.1278	1
Echinococcus multilocularis	geminin	0.0176	0.3686	0.3686
Loa Loa (eye worm)	hypothetical protein	0.0147	0.3037	0.3037
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0175	0.3672	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.034	0.034
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.5338	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0203	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0152	0.3155	0.3155
Loa Loa (eye worm)	hypothetical protein	0.0147	0.3037	0.3037
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0067	0.1278	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0203	0.0064
Echinococcus granulosus	muscleblind protein	0.0147	0.3037	0.3037
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.034	0.034
Schistosoma mansoni	tar DNA-binding protein	0.0192	0.4033	1
Brugia malayi	TAR-binding protein	0.0192	0.4033	0.4033
Mycobacterium ulcerans	hypothetical protein	0.0025	0.034	0.0397
Schistosoma mansoni	survival motor neuron protein	0.0094	0.1877	0.4655
Loa Loa (eye worm)	hypothetical protein	0.0025	0.034	0.034
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0251	0.5338	0.5338
Schistosoma mansoni	tar DNA-binding protein	0.0192	0.4033	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.3628	0.1027
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.034	0.5
Schistosoma mansoni	dihydrofolate reductase	0.0175	0.3672	0.9107
Schistosoma mansoni	tar DNA-binding protein	0.0192	0.4033	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.034	0.0397
Brugia malayi	hypothetical protein	0.0127	0.2608	0.2608
Onchocerca volvulus	Glucosylceramidase homolog	0.0165	0.3432	0.8711
Echinococcus multilocularis	dihydrofolate reductase	0.0175	0.3672	0.3672
Echinococcus multilocularis	survival motor neuron protein 1	0.0462	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.034	0.0397
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0251	0.5338	0.5338
Loa Loa (eye worm)	hypothetical protein	0.0025	0.034	0.034
Loa Loa (eye worm)	hypothetical protein	0.0127	0.2608	0.2608
Loa Loa (eye worm)	hypothetical protein	0.0462	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.034	0.0397
Loa Loa (eye worm)	hypothetical protein	0.0025	0.034	0.034
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.5338	1
Brugia malayi	Dihydrofolate reductase	0.0175	0.3672	0.3672
Echinococcus multilocularis	tar DNA binding protein	0.0192	0.4033	0.4033
Echinococcus multilocularis	muscleblind protein	0.0147	0.3037	0.3037
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.034	0.0397
Echinococcus granulosus	geminin	0.0176	0.3686	0.3686
Loa Loa (eye worm)	hypothetical protein	0.0188	0.394	0.394
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.034	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0778	0.0778
Schistosoma mansoni	hypothetical protein	0.0094	0.1877	0.4655
Echinococcus granulosus	survival motor neuron protein 1	0.0462	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0203	0.0203
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0067	0.1278	0.5
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0188	0.394	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0203	0.0203
Brugia malayi	RNA recognition motif domain containing protein	0.0192	0.4033	0.4033
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.034	0.0458
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.034	0.0397
Onchocerca volvulus	Huntingtin homolog	0.0127	0.2608	0.662
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0203	0.0203
Onchocerca volvulus	Huntingtin homolog	0.0127	0.2608	0.662
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0192	0.4033	0.4033
Loa Loa (eye worm)	TAR-binding protein	0.0192	0.4033	0.4033
Brugia malayi	N-terminal motif family protein	0.0188	0.394	0.394
Schistosoma mansoni	hypothetical protein	0.0176	0.3686	0.914
Echinococcus granulosus	dihydrofolate reductase	0.0175	0.3672	0.3672
Schistosoma mansoni	tar DNA-binding protein	0.0192	0.4033	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.3628	0.1027

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 29 %	Cytotoxicity against human HeLa cells at 10 ug/mL by MTT assay relative to control	ChEMBL.	15165143
Activity (functional)	= 46 %	Cytotoxicity against mouse L5178Y cells at 10 ug/mL by MTT assay relative to control	ChEMBL.	15165143

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: CHEMBL488195

Bibliographic References

No literature references available for this target.

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Detailed information for compound 988066