TDR Targets

Basic information

Technical information

TDR Targets ID: 1325160
Name: ethyl 2-(3-benzyl-2-iminobenzimidazol-1-yl)ac etate; hydron; bromide
MW: 390.274 | Formula: C18H20BrN3O2
H donors: 0 H acceptors: 1 LogP: 3.77 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)Cn1c(=N)n(c2c1cccc2)Cc1ccccc1.Br
InChi: 1S/C18H19N3O2.BrH/c1-2-23-17(22)13-21-16-11-7-6-10-15(16)20(18(21)19)12-14-8-4-3-5-9-14;/h3-11,19H,2,12-13H2,1H3;1H
InChiKey: IVYUTNHOPUOHAV-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

ethyl 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetate hydrobromide
ethyl 2-(3-benzyl-2-imino-benzimidazol-1-yl)acetate; hydron; bromide
ethyl 2-(3-benzyl-2-imino-benzimidazol-1-yl)acetate hydrobromide
2-(3-benzyl-2-imino-1-benzimidazolyl)acetic acid ethyl ester; hydron; bromide
2-(3-benzyl-2-imino-1-benzimidazolyl)acetic acid ethyl ester hydrobromide
2-(3-benzyl-2-imino-benzimidazol-1-yl)acetic acid ethyl ester hydrobromide
2-(3-benzyl-2-imino-benzimidazol-1-yl)acetic acid ethyl ester; hydron; bromide
ethyl 2-[2-imino-3-(phenylmethyl)benzimidazol-1-yl]ethanoate hydrobromide
ethyl 2-[2-imino-3-(phenylmethyl)benzimidazol-1-yl]ethanoate; hydron; bromide
MLS000047725
SMR000033734
ethyl (3-benzyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)acetate

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	thyroid stimulating hormone receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	animal heme peroxidase	0.0139	0.0153	0.2105
Leishmania major	cytochrome p450-like protein	0.0196	0.0308	1
Onchocerca volvulus	Chorion peroxidase homolog	0.0139	0.0153	1
Brugia malayi	Blistered cuticle protein 3	0.0139	0.0153	0.1682
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0114	0.0087	0.5
Loa Loa (eye worm)	blistered cuticle protein 3	0.0139	0.0153	0.2105
Schistosoma mansoni	membrane associated proteins in eicosanoid and glutathione metabolism family member	0.379	1	1
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0153	0.2105
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0114	0.0087	0.5
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0153	0.2105
Brugia malayi	follicle stimulating hormone receptor	0.028	0.0534	0.7185
Echinococcus multilocularis	microsomal glutathione S transferase 3	0.379	1	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0572	0.1321	0.1289
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0153	0.2105
Brugia malayi	Peroxidasin	0.0139	0.0153	0.1682
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0153	0.2105
Loa Loa (eye worm)	cytochrome P450	0.0114	0.0087	0.1192
Echinococcus granulosus	cytochrome P450 2K1	0.0114	0.0087	0.005
Plasmodium falciparum	LCCL domain-containing protein	0.0096	0.0037	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0114	0.0087	0.5
Schistosoma mansoni	peroxidasin	0.0139	0.0153	0.0117
Echinococcus granulosus	peroxidasin	0.0139	0.0153	0.0117
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0114	0.0087	0.5
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0153	0.2105
Brugia malayi	Animal haem peroxidase family protein	0.0139	0.0153	0.1682
Schistosoma mansoni	lipoxygenase	0.0572	0.1321	0.1289
Schistosoma mansoni	hypothetical protein	0.0114	0.0087	0.005
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0153	0.2105
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0114	0.0087	0.5
Plasmodium vivax	multidomain scavenger receptor, putative	0.0096	0.0037	0.5
Onchocerca volvulus		0.0139	0.0153	1
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0114	0.0087	0.5
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0153	0.2105
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0114	0.0087	0.5
Trypanosoma brucei	cytochrome P450, putative	0.0196	0.0308	1
Brugia malayi	Cytochrome P450 family protein	0.0114	0.0087	0.072
Schistosoma mansoni	peroxidasin	0.0139	0.0153	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0153	0.2105
Brugia malayi	Cytochrome P450 family protein	0.0352	0.0728	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0168	0.2308
Mycobacterium leprae	putative cytochrome p450	0.0114	0.0087	0.5
Onchocerca volvulus	Peroxidase homolog	0.0139	0.0153	1
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0114	0.0087	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0196	0.0308	0.4224
Trypanosoma cruzi	cytochrome P450, putative	0.0196	0.0308	1
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0114	0.0087	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0114	0.0087	0.5
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0153	0.2105
Schistosoma mansoni	lipoxygenase	0.04	0.0857	0.0823
Loa Loa (eye worm)	animal heme peroxidase	0.0139	0.0153	0.2105
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0114	0.0087	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0114	0.0087	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0114	0.0087	0.5
Brugia malayi	cytochrome P450	0.0114	0.0087	0.072
Brugia malayi	Animal haem peroxidase family protein	0.0139	0.0153	0.1682
Brugia malayi	Cytochrome P450 family protein	0.0196	0.0308	0.3914
Schistosoma mansoni	microsomal glutathione s-transferase	0.379	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0168	0.2308
Brugia malayi	MH2 domain containing protein	0.0144	0.0168	0.1896
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.028	0.0534	0.7329
Loa Loa (eye worm)	CYP4Cod1	0.0196	0.0308	0.4224
Onchocerca volvulus		0.0139	0.0153	1
Brugia malayi	Animal haem peroxidase family protein	0.0139	0.0153	0.1682
Onchocerca volvulus		0.0139	0.0153	1
Brugia malayi	Cytochrome P450 family protein	0.0196	0.0308	0.3914
Onchocerca volvulus	Peroxidasin homolog	0.0139	0.0153	1
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0153	0.2105
Loa Loa (eye worm)	cytochrome P450 family protein	0.0352	0.0728	1
Schistosoma mansoni	cytochrome P450	0.0114	0.0087	0.005
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0153	0.2105
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0114	0.0087	0.5
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0153	0.2105
Trypanosoma cruzi	cytochrome P450, putative	0.0196	0.0308	1
Echinococcus multilocularis		0.0114	0.0087	0.005
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0153	0.2105
Brugia malayi	Animal haem peroxidase family protein	0.0139	0.0153	0.1682
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0037	0.0509
Onchocerca volvulus	Peroxidase homolog	0.0139	0.0153	1
Loa Loa (eye worm)	animal heme peroxidase	0.0139	0.0153	0.2105
Loa Loa (eye worm)	animal heme peroxidase	0.0139	0.0153	0.2105
Toxoplasma gondii	MAPEG family protein	0.379	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0139	0.0153	0.1682
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0572	0.1321	0.1289
Onchocerca volvulus	Dual oxidase homolog	0.0139	0.0153	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0037	0.0509
Echinococcus multilocularis	peroxidasin	0.0139	0.0153	0.0117
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0114	0.0087	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0114	0.0087	0.5
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0153	0.2105
Loa Loa (eye worm)	doublecortin family protein	0.0096	0.0037	0.0509
Loa Loa (eye worm)	cytochrome P450 family protein	0.0196	0.0308	0.4224
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0114	0.0087	0.5
Onchocerca volvulus	Peroxidasin homolog	0.0139	0.0153	1
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0114	0.0087	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0196	0.0308	1
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0114	0.0087	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0114	0.0087	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0114	0.0087	0.5
Brugia malayi	hypothetical protein	0.0139	0.0153	0.1682

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	0.1042 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.1093 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1448775

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1325160