TDR Targets

Basic information

Technical information

TDR Targets ID: 116505
Name: 2-[(3,4-dimethoxyphenyl)methyl]-7-methyl-3H-b enzimidazol-4-ol
MW: 298.336 | Formula: C17H18N2O3
H donors: 2 H acceptors: 2 LogP: 3.4 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1OC)Cc1[nH]c2c(n1)c(C)ccc2O
InChi: 1S/C17H18N2O3/c1-10-4-6-12(20)17-16(10)18-15(19-17)9-11-5-7-13(21-2)14(8-11)22-3/h4-8,20H,9H2,1-3H3,(H,18,19)
InChiKey: FHEZBUUTMZNERV-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

7-methyl-2-veratryl-3H-benzimidazol-4-ol
2-(3,4-dimethoxybenzyl)-7-methyl-3H-benzimidazol-4-ol

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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.115	0.3814	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2435	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.115	0.3814	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.115	0.3814	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.115	0.3814	0.2901
Loa Loa (eye worm)	cysteine protease	0.115	0.3814	0.3814
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.2435	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0625	0.1285	0.1285
Plasmodium vivax	vivapain-2	0.115	0.3814	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.115	0.3814	1
Onchocerca volvulus	Cathepsin F homolog	0.115	0.3814	1
Trypanosoma cruzi	cruzipain precursor, putative	0.115	0.3814	0.3814
Leishmania major	cathepsin L-like protease	0.115	0.3814	1
Plasmodium vivax	vivapain-2	0.115	0.3814	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.115	0.3814	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.115	0.3814	0.2901
Entamoeba histolytica	cysteine protease, putative	0.115	0.3814	1
Onchocerca volvulus		0.115	0.3814	1
Entamoeba histolytica	cysteine proteinase, putative	0.0792	0.209	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.115	0.3814	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.115	0.3814	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0625	0.1285	0.1285
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0938	0.279	0.279
Echinococcus granulosus	cathepsin l1	0.115	0.3814	0.2901
Brugia malayi	cathepsin L-like precursor	0.0792	0.209	0.209
Leishmania major	cathepsin L-like protease	0.115	0.3814	1
Brugia malayi	Cathepsin L-like precursor	0.115	0.3814	0.3814
Echinococcus granulosus	cathepsin b	0.2435	1	1
Brugia malayi	Cathepsin L-like precursor	0.115	0.3814	0.3814
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.115	0.3814	0.2901
Loa Loa (eye worm)	hypothetical protein	0.115	0.3814	0.3814
Onchocerca volvulus	Cathepsin L homolog	0.115	0.3814	1
Leishmania major	cathepsin L-like protease	0.115	0.3814	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.115	0.3814	1
Onchocerca volvulus		0.115	0.3814	1
Trypanosoma cruzi	cysteine peptidase, putative	0.115	0.3814	0.3814
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.115	0.3814	1
Leishmania major	cathepsin L-like protease	0.115	0.3814	1
Trypanosoma cruzi	cysteine peptidase, putative	0.115	0.3814	0.3814
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.115	0.3814	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.2435	1	1
Onchocerca volvulus	Cathepsin L homolog	0.115	0.3814	1
Echinococcus multilocularis	cathepsin b	0.2435	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.115	0.3814	1
Loa Loa (eye worm)	hypothetical protein	0.0792	0.209	0.209
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.115	0.3814	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.115	0.3814	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2435	1	1
Leishmania major	cathepsin L-like protease	0.115	0.3814	1
Brugia malayi	Cathepsin L-like precursor	0.115	0.3814	0.3814
Toxoplasma gondii	cathepsin CPL	0.115	0.3814	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0792	0.209	0.209
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.115	0.3814	1
Onchocerca volvulus		0.115	0.3814	1
Loa Loa (eye worm)	hypothetical protein	0.0792	0.209	0.209
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.115	0.3814	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.115	0.3814	1
Leishmania major	cathepsin L-like protease	0.115	0.3814	1
Plasmodium vivax	unspecified product	0.0625	0.1285	0.337
Onchocerca volvulus		0.115	0.3814	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.115	0.3814	0.3814
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.115	0.3814	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.115	0.3814	1
Trypanosoma cruzi	cysteine peptidase, putative	0.115	0.3814	0.3814
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.115	0.3814	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.115	0.3814	1
Giardia lamblia	Cathepsin B precursor	0.0938	0.279	0.5
Leishmania major	cathepsin L-like protease	0.115	0.3814	1
Entamoeba histolytica	cysteine proteinase, putative	0.115	0.3814	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.115	0.3814	0.2901
Onchocerca volvulus		0.115	0.3814	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.115	0.3814	1
Brugia malayi	Cathepsin L-like precursor	0.115	0.3814	0.3814
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.115	0.3814	1
Echinococcus granulosus	cathepsin b	0.2435	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.115	0.3814	1
Schistosoma mansoni	cathepsin F (C01 family)	0.115	0.3814	0.3814
Giardia lamblia	Cathepsin B precursor	0.0938	0.279	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.115	0.3814	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.115	0.3814	1
Leishmania major	cathepsin L-like protease	0.115	0.3814	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0938	0.279	0.5951
Echinococcus multilocularis	cysteine protease	0.115	0.3814	0.2901
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.115	0.3814	1
Echinococcus multilocularis	cathepsin b	0.2435	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.115	0.3814	1
Onchocerca volvulus		0.115	0.3814	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.115	0.3814	1
Trypanosoma cruzi	cysteine protease, putative	0.0625	0.1285	0.1285
Plasmodium vivax	vivapain-1	0.0625	0.1285	0.337
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0625	0.1285	0.1285
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0792	0.209	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.115	0.3814	1
Loa Loa (eye worm)	ctsf protein	0.115	0.3814	0.3814
Leishmania major	cysteine peptidase A (CPA)	0.115	0.3814	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.115	0.3814	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.115	0.3814	0.3814
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0625	0.1285	0.1285
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.115	0.3814	1
Onchocerca volvulus		0.115	0.3814	1
Brugia malayi	Cathepsin L-like precursor	0.115	0.3814	0.3814
Trypanosoma cruzi	cysteine proteinase, putative	0.0625	0.1285	0.1285
Loa Loa (eye worm)	hypothetical protein	0.2435	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.115	0.3814	0.3814
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.115	0.3814	1
Giardia lamblia	Cathepsin B precursor	0.0938	0.279	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.115	0.3814	1
Entamoeba histolytica	cysteine proteinase, putative	0.115	0.3814	1
Brugia malayi	Papain family cysteine protease containing protein	0.115	0.3814	0.3814
Brugia malayi	Cathepsin L-like precursor	0.115	0.3814	0.3814
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.115	0.3814	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.115	0.3814	1
Brugia malayi	Cathepsin L-like precursor	0.0792	0.209	0.209
Schistosoma mansoni	cathepsin F (C01 family)	0.0792	0.209	0.209
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0938	0.279	0.5951
Loa Loa (eye worm)	fibroinase	0.115	0.3814	0.3814
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.115	0.3814	1
Schistosoma mansoni	cathepsin F (C01 family)	0.115	0.3814	0.3814
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0625	0.1285	0.1285
Brugia malayi	Papain family cysteine protease containing protein	0.0625	0.1285	0.1285
Brugia malayi	Papain family cysteine protease containing protein	0.0625	0.1285	0.1285
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.115	0.3814	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.115	0.3814	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0625	0.1285	0.1285
Echinococcus multilocularis	cathepsin L cysteine protease	0.115	0.3814	0.2901
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0792	0.209	0.3182
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0938	0.279	0.279
Loa Loa (eye worm)	hypothetical protein	0.0792	0.209	0.209
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0792	0.209	0.209
Plasmodium vivax	vivapain-3	0.0625	0.1285	0.337
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.115	0.3814	0.2901
Loa Loa (eye worm)	cathepsin B	0.0938	0.279	0.279
Echinococcus multilocularis	cysteine protease	0.115	0.3814	0.2901
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.115	0.3814	1
Echinococcus granulosus	cathepsin l1	0.0792	0.209	0.0923
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2435	1	1
Brugia malayi	Cathepsin L-like precursor	0.0792	0.209	0.209

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.2 uM	In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 3.8-7.1	ChEMBL.	3681891
Inhibition (functional)	= 55 %	In vivo activity against the release of SRS(slow releasing substance)-A in a rat passive intraperitoneally	ChEMBL.	3681891

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

PubChem: 13971324

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 116505