TDR Targets

Basic information

Technical information

TDR Targets ID: 1370065
Name: 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-(1 ,3-thiazol-5-yl)benzimidazole
MW: 414.276 | Formula: C18H12BrN3O2S
H donors: 0 H acceptors: 2 LogP: 4.27 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Brc1cc2OCOc2cc1Cn1c(nc2c1cccc2)c1cncs1
InChi: 1S/C18H12BrN3O2S/c19-12-6-16-15(23-10-24-16)5-11(12)8-22-14-4-2-1-3-13(14)21-18(22)17-7-20-9-25-17/h1-7,9H,8,10H2
InChiKey: IKGCBPOXGKYDPP-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

1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiazol-5-yl-benzimidazole
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-(5-thiazolyl)benzimidazole
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-(1,3-thiazol-5-yl)-1H-benzimidazole
MLS000050444
SMR000079738
ZINC01077893

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Human immunodeficiency virus 1	Aberrant vpr protein	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	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
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	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
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 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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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 japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Brugia malayi	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
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)	GTP-binding regulatory protein Gs alpha-S chain	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
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
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0246	0.8667	1
Loa Loa (eye worm)	hypothetical protein	0.0087	0.2468	0.2417
Echinococcus granulosus	sodium channel protein	0.0055	0.1192	0.117
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0748	0.0685
Echinococcus granulosus	SWI:SNF matrix associated	0.0246	0.8667	1
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0087	0.2468	0.2677
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0748	0.0685
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0087	0.2468	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0087	0.2468	1
Leishmania major	hypothetical protein, conserved	0.0087	0.2468	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1208	0.1189
Trypanosoma cruzi	hypothetical protein, conserved	0.0087	0.2468	1
Echinococcus multilocularis	tumor protein p63	0.0217	0.7526	0.8651
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0748	0.0557
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0246	0.8667	1
Mycobacterium ulcerans	lipase LipD	0.0043	0.0748	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0748	0.0645
Trypanosoma brucei	hypothetical protein, conserved	0.0087	0.2468	1
Brugia malayi	YY1-associated factor 2	0.0087	0.2468	0.2313
Schistosoma mansoni	zinc finger protein	0.0087	0.2468	0.2603
Onchocerca volvulus		0.0043	0.0748	0.0551
Schistosoma mansoni	TRABID protein (C64 family)	0.0087	0.2468	0.2603
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1208	0.11
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0246	0.8667	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0748	0.0863
Loa Loa (eye worm)	brahma associated protein	0.0246	0.8667	0.8658
Schistosoma mansoni	hypothetical protein	0.0246	0.8667	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0087	0.2468	0.2313
Chlamydia trachomatis	SWIB complex protein	0.0246	0.8667	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0748	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0748	0.0551
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1208	0.11
Schistosoma mansoni	hypothetical protein	0.0246	0.8667	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0087	0.2468	1
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0246	0.8667	0.8658
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.9925	1
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0087	0.2468	1
Leishmania major	hypothetical protein, conserved	0.0087	0.2468	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0748	0.0685
Loa Loa (eye worm)	hypothetical protein	0.0087	0.2468	0.2417
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0246	0.8667	1
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0087	0.2468	1
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0246	0.8667	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0286	0.0221
Brugia malayi	SWIB/MDM2 domain containing protein	0.0246	0.8667	0.864
Brugia malayi	brahma associated protein 60 kDa	0.0246	0.8667	0.864
Echinococcus multilocularis	SWI:SNF matrix associated	0.0246	0.8667	1
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0087	0.2468	0.2677
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0748	0.5
Echinococcus multilocularis	zinc finger protein Ran binding	0.0087	0.2468	0.2677
Trypanosoma cruzi	WLM domain containing protein, putative	0.0087	0.2468	1
Leishmania major	hypothetical protein, conserved	0.0087	0.2468	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0748	0.0685
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0087	0.2468	0.2313
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1208	0.1149
Onchocerca volvulus		0.0043	0.0748	0.0551
Brugia malayi	brahma associated protein 60 kDa	0.0246	0.8667	0.864
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0087	0.2468	0.2313
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0087	0.2468	1
Trypanosoma brucei	hypothetical protein, conserved	0.0087	0.2468	1
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0087	0.2468	0.2677
Schistosoma mansoni	hypothetical protein	0.0246	0.8667	1
Trichomonas vaginalis	conserved hypothetical protein	0.0246	0.8667	1
Chlamydia trachomatis	DNA topoisomerase I	0.0246	0.8667	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0246	0.8667	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0748	0.0645
Echinococcus granulosus	Zinc finger RanBP2 type	0.0087	0.2468	0.2677
Echinococcus multilocularis	SWI:SNF matrix associated	0.0246	0.8667	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0748	0.0685
Schistosoma mansoni	fusion	0.0087	0.2468	0.2603
Trypanosoma cruzi	WLM domain containing protein, putative	0.0087	0.2468	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0748	0.0863
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0055	0.1192	0.2583
Echinococcus multilocularis	ring and YY1 binding protein	0.0087	0.2468	0.2677
Schistosoma mansoni	voltage-gated potassium channel	0.0032	0.0296	0.0012
Echinococcus multilocularis	SWI:SNF matrix associated	0.0246	0.8667	1
Onchocerca volvulus		0.0246	0.8667	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0748	0.0863
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0748	0.0685
Trichomonas vaginalis	esterase, putative	0.0043	0.0748	0.0863
Schistosoma mansoni	brg-1 associated factor	0.0246	0.8667	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.028	1	1
Brugia malayi	beta-lactamase	0.0043	0.0748	0.0557
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1208	0.1027
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1208	0.11
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1208	0.1189
Loa Loa (eye worm)	hypothetical protein	0.0087	0.2468	0.2417
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0748	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0087	0.2468	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0748	0.0685
Schistosoma mansoni	voltage-gated potassium channel	0.0032	0.0296	0.0012
Onchocerca volvulus		0.0087	0.2468	0.2603
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0748	0.5
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0246	0.8667	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0748	0.0557
Trypanosoma cruzi	hypothetical protein, conserved	0.0087	0.2468	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0748	0.0685
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1208	0.1189
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0087	0.2468	0.2172
Loa Loa (eye worm)	hypothetical protein	0.0087	0.2468	0.2417
Schistosoma mansoni	RNA binding protein	0.0087	0.2468	0.2603
Toxoplasma gondii	ran binding protein	0.0087	0.2468	0.2172
Loa Loa (eye worm)	hypothetical protein	0.0087	0.2468	0.2417
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0748	0.5
Brugia malayi	beta-lactamase family protein	0.0043	0.0748	0.0557
Onchocerca volvulus		0.0087	0.2468	0.2603
Echinococcus granulosus	zinc finger protein Ran binding	0.0087	0.2468	0.2677
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1208	0.1189
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0087	0.2468	1
Onchocerca volvulus		0.0087	0.2468	0.2603
Echinococcus granulosus	ring and YY1 binding protein	0.0087	0.2468	0.2677
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.003	0.0202	0.0136
Schistosoma mansoni	hypothetical protein	0.0087	0.2468	0.2603
Leishmania major	hypothetical protein, conserved	0.0087	0.2468	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0087	0.2468	0.2313
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0087	0.2468	0.2603
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0055	0.1192	0.117
Leishmania major	hypothetical protein, conserved	0.0087	0.2468	1
Onchocerca volvulus		0.0087	0.2468	0.2603
Echinococcus granulosus	tumor protein p63	0.0217	0.7526	0.8651
Onchocerca volvulus		0.0043	0.0748	0.0551
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0748	0.0863
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0748	0.0863
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0748	0.0551
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0748	0.5
Echinococcus multilocularis	sodium channel protein	0.0055	0.1192	0.117
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0246	0.8667	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.8913 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.8584 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)	= 7.9433 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 7.9433 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)	= 10 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	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)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	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: CHEMBL1499005

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 1370065