TDR Targets

Basic information

Technical information

TDR Targets ID: 23532
Name: 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-meth ylaniline
MW: 285.364 | Formula: C15H15N3OS
H donors: 2 H acceptors: 2 LogP: 2.95 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(c(c1)C[S+](c1nc2c([nH]1)cccc2)[O-])N
InChi: 1S/C15H15N3OS/c1-10-6-7-12(16)11(8-10)9-20(19)15-17-13-4-2-3-5-14(13)18-15/h2-8H,9,16H2,1H3,(H,17,18)
InChiKey: LXQZSOAYUXMJNY-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-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methyl-aniline
[2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methyl-phenyl]amine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ATPase, H+/K+ exchanging, beta polypeptide	Starlite/ChEMBL	References
Homo sapiens	ATPase, H+/K+ exchanging, alpha polypeptide	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	Na:K ATPase alpha subunit	Get druggable targets OG5_127003	All targets in OG5_127003
Onchocerca volvulus		Get druggable targets OG5_127003	All targets in OG5_127003
Mycobacterium leprae	PROBABLE CATION-TRANSPORTER ATPASE I CTPI	Get druggable targets OG5_127003	All targets in OG5_127003
Loa Loa (eye worm)	sodium/potassium-transporting ATPase subunit alpha	Get druggable targets OG5_127003	All targets in OG5_127003
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127003	All targets in OG5_127003
Schistosoma japonicum	Sodium/potassium-transporting ATPase subunit alpha, putative	Get druggable targets OG5_127003	All targets in OG5_127003
Schistosoma japonicum	Sodium/potassium-transporting ATPase subunit alpha, putative	Get druggable targets OG5_127003	All targets in OG5_127003
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127003	All targets in OG5_127003
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127003	All targets in OG5_127003
Candida albicans	similar to Pichia farinosa Acu1p, putative P-type ATPase involved in high affinity uptake of potassium or sodium (CAF22247)	Get druggable targets OG5_127003	All targets in OG5_127003
Schistosoma japonicum	Sodium/potassium-transporting ATPase subunit alpha, putative	Get druggable targets OG5_127003	All targets in OG5_127003
Loa Loa (eye worm)	Na,K-ATPase alpha subunit	Get druggable targets OG5_127003	All targets in OG5_127003
Candida albicans	similar to Pichia farinosa Acu1p, putative P-type ATPase involved in high affinity uptake of potassium or sodium (CAF22247)	Get druggable targets OG5_127003	All targets in OG5_127003
Echinococcus multilocularis	Na+:K+ ATPase alpha subunit	Get druggable targets OG5_127003	All targets in OG5_127003
Schistosoma japonicum	Sodium/potassium-transporting ATPase subunit alpha-1 precursor, putative	Get druggable targets OG5_127003	All targets in OG5_127003
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127003	All targets in OG5_127003
Giardia lamblia	Potassium-transporting ATPase alpha chain 1	Get druggable targets OG5_127003	All targets in OG5_127003
Schistosoma japonicum	ko:K01538 Na+/K+-exchanging ATPase [EC3.6.3.9], putative	Get druggable targets OG5_127003	All targets in OG5_127003
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	Get druggable targets OG5_127003	All targets in OG5_127003
Brugia malayi	Sodium/potassium-transporting ATPase alpha chain, putative	Get druggable targets OG5_127003	All targets in OG5_127003
Schistosoma mansoni	na+/k+ atpase alpha subunit	Get druggable targets OG5_127003	All targets in OG5_127003
Schistosoma japonicum	Sodium/potassium-transporting ATPase subunit alpha, putative	Get druggable targets OG5_127003	All targets in OG5_127003
Brugia malayi	Na,K-ATPase alpha subunit	Get druggable targets OG5_127003	All targets in OG5_127003
Mycobacterium ulcerans	metal cation transporter p-type ATPase a	Get druggable targets OG5_127003	All targets in OG5_127003

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 2	ATPase, H+/K+ exchanging, alpha polypeptide	1035 aa	861 aa	26.8 %
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	ATPase, H+/K+ exchanging, beta polypeptide	291 aa	264 aa	28.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	nmda type glutamate receptor	0.0056	0.0258	0.0835
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0024	0.0052	0.0167
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0077	0.039	0.1262
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0203	0.1194	1
Entamoeba histolytica	heat shock protein 90, putative	0.0028	0.0077	0.5
Schistosoma mansoni	hypothetical protein	0.0034	0.0116	0.0375
Plasmodium falciparum	endoplasmin, putative	0.0028	0.0077	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0024	0.0052	0.0167
Loa Loa (eye worm)	TOPoisomerase family member	0.0028	0.0077	0.0077
Entamoeba histolytica	heat shock protein 90, putative	0.0028	0.0077	0.5
Plasmodium vivax	DNA gyrase subunit B, putative	0.0028	0.0077	0.5
Plasmodium falciparum	DNA gyrase subunit B	0.0028	0.0077	0.5
Loa Loa (eye worm)	sodium/potassium-transporting ATPase subunit alpha	0.0034	0.0117	0.0117
Trypanosoma brucei	developmentally regulated phosphoprotein	0.05	0.3095	0.3041
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0068	0.0068
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.05	0.3095	1
Entamoeba histolytica	DNA topoisomerase II, putative	0.0028	0.0077	0.5
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0077	0.039	0.1262
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.004	0.0158	1
Echinococcus multilocularis	Na+:K+ ATPase alpha subunit	0.004	0.0152	0.049
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.05	0.3095	1
Schistosoma mansoni	sodium / potassium ATPase beta chain	0.0077	0.039	0.1262
Brugia malayi	Endoplasmin precursor	0.0028	0.0077	0.0077
Giardia lamblia	Potassium-transporting ATPase alpha chain 1	0.004	0.0152	1
Trichomonas vaginalis	sensory transduction histidine kinase bacterial, putative	0.0028	0.0077	0.5
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0077	0.039	0.1262
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.05	0.3095	1
Schistosoma mansoni	heat shock protein	0.0028	0.0077	0.0249
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.004	0.0158	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0024	0.0052	0.0167
Echinococcus multilocularis	glutamate receptor 2	0.0024	0.0052	0.0167
Echinococcus granulosus	heat shock protein 90	0.0028	0.0077	0.0249
Schistosoma mansoni	DNA topoisomerase II	0.0028	0.0077	0.0249
Loa Loa (eye worm)	Na,K-ATPase alpha subunit	0.004	0.0152	0.0152
Wolbachia endosymbiont of Brugia malayi	membrane associated signal transduction histidine kinase	0.0028	0.0077	0.5
Schistosoma mansoni	transmemberane protein	0.0077	0.039	0.1262
Echinococcus granulosus	nervana 2	0.0077	0.039	0.1262
Echinococcus granulosus	heat shock protein	0.0028	0.0077	0.0249
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0077	0.039	0.1262
Schistosoma mansoni	pyruvate dehydrogenase	0.0472	0.2917	0.9426
Onchocerca volvulus		0.0077	0.039	1
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0028	0.0077	0.0249
Trichomonas vaginalis	endoplasmin, putative	0.0028	0.0077	0.5
Leishmania major	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0175	0.1016	0.0947
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0077	0.0077
Plasmodium vivax	endoplasmin, putative	0.0028	0.0077	0.5
Echinococcus granulosus	Na:K ATPase alpha subunit	0.004	0.0152	0.049
Onchocerca volvulus		0.0077	0.039	1
Wolbachia endosymbiont of Brugia malayi	signal transduction histidine kinase and receiver	0.0028	0.0077	0.5
Plasmodium falciparum	DNA topoisomerase 2	0.0028	0.0077	0.5
Echinococcus multilocularis	nervana 2	0.0077	0.039	0.1262
Leishmania major	C-8 sterol isomerase-like protein	0.1581	1	1
Schistosoma mansoni	endoplasmin	0.0028	0.0077	0.0249
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0216	0.0216
Trichomonas vaginalis	receptor histidine kinase, putative	0.0028	0.0077	0.5
Schistosoma mansoni	pyruvate dehydrogenase	0.05	0.3095	1
Trichomonas vaginalis	sensory transduction histidine kinase, putative	0.0028	0.0077	0.5
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0077	0.039	0.1262
Trypanosoma brucei	C-8 sterol isomerase, putative	0.1581	1	1
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.004	0.0158	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0024	0.0052	0.0167
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0028	0.0077	0.0249
Trichomonas vaginalis	heat shock protein, putative	0.0028	0.0077	0.5
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.004	0.0158	1
Trichomonas vaginalis	receptor histidine kinase, putative	0.0028	0.0077	0.5
Trichomonas vaginalis	DNA topoisomerase II, putative	0.0028	0.0077	0.5
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	0.004	0.0152	0.049
Schistosoma mansoni	glutamate receptor NMDA	0.0024	0.0052	0.0167
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0077	0.039	0.1262
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0024	0.0052	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0077	0.0077
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0024	0.0052	0.0167
Trypanosoma brucei	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0175	0.1016	0.0947
Loa Loa (eye worm)	hypothetical protein	0.0077	0.039	0.039
Brugia malayi	Na,K-ATPase alpha subunit	0.004	0.0152	0.0152
Echinococcus multilocularis	heat shock protein 90	0.0028	0.0077	0.0249
Schistosoma mansoni	na+/k+ atpase alpha subunit	0.004	0.0152	0.049
Loa Loa (eye worm)	endoplasmin	0.0028	0.0077	0.0077
Schistosoma mansoni	heat shock protein	0.0028	0.0077	0.0249
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0056	0.0258	0.0835
Wolbachia endosymbiont of Brugia malayi	DNA gyrase, topoisomerase II, B subunit, GyrB	0.0028	0.0077	0.5
Trichomonas vaginalis	sensor histidine kinase, putative	0.0028	0.0077	0.5
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0077	0.039	0.1262
Loa Loa (eye worm)	hypothetical protein	0.1581	1	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0216	0.0216
Trypanosoma cruzi	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0175	0.1016	0.0947
Brugia malayi	kinase, mitochondrial precursor	0.05	0.3095	0.3095
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0024	0.0052	0.0167
Loa Loa (eye worm)	heat shock protein 90	0.0028	0.0077	0.0077
Echinococcus granulosus	nervana 2	0.0077	0.039	0.1262
Echinococcus granulosus	nervana 2	0.0077	0.039	0.1262
Plasmodium vivax	hypothetical protein, conserved	0.0028	0.0077	0.5
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.1581	1	1
Echinococcus multilocularis	sodium:potassium transporting ATPase subunit	0.0077	0.039	0.1262
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0028	0.0077	0.0077
Echinococcus multilocularis	nervana 2	0.0077	0.039	0.1262
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0077	0.039	0.1262
Echinococcus multilocularis	heat shock protein	0.0028	0.0077	0.0249
Echinococcus multilocularis	nervana 2	0.0077	0.039	0.1262
Plasmodium falciparum	DNA topoisomerase VI, b subunit, putative	0.0028	0.0077	0.5
Echinococcus granulosus	sodium:potassium transporting ATPase subunit	0.0077	0.039	0.1262
Mycobacterium leprae	PROBABLE CATION-TRANSPORTER ATPASE I CTPI	0.0033	0.0108	1
Trichomonas vaginalis	mismatch repair protein Mlh1C (mutL homolog)	0.0028	0.0077	0.5
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0028	0.0077	0.0077
Brugia malayi	heat shock protein 90	0.0028	0.0077	0.0077
Echinococcus granulosus	nmda type glutamate receptor	0.0056	0.0258	0.0835
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0116	0.0116
Brugia malayi	Probable DNA topoisomerase II	0.0028	0.0077	0.0077
Schistosoma mansoni	pyruvate dehydrogenase	0.0472	0.2917	0.9426
Loa Loa (eye worm)	hypothetical protein	0.004	0.0152	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0095	0.0095
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.004	0.0158	1
Onchocerca volvulus		0.0038	0.0143	0.2101
Loa Loa (eye worm)	hypothetical protein	0.0808	0.5062	0.5062
Chlamydia trachomatis	glutamine binding protein	0.004	0.0158	1
Trichomonas vaginalis	heat shock protein, putative	0.0028	0.0077	0.5
Loa Loa (eye worm)	hypothetical protein	0.05	0.3095	0.3095
Loa Loa (eye worm)	hypothetical protein	0.0077	0.039	0.039
Toxoplasma gondii	pyruvate dehydrogenase kinase, putative	0.0175	0.1016	0.8409
Trichomonas vaginalis	two component sensor and regulator histidine kinase bacteria, putative	0.0028	0.0077	0.5
Plasmodium falciparum	heat shock protein 90	0.0028	0.0077	0.5
Echinococcus granulosus	nervana 2	0.0077	0.039	0.1262
Brugia malayi	Sodium/potassium-transporting ATPase alpha chain, putative	0.0034	0.0117	0.0117
Schistosoma mansoni	endoplasmin	0.0028	0.0077	0.0249
Plasmodium vivax	heat shock protein 86, putative	0.0028	0.0077	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0116	0.0116
Leishmania major	developmentally regulated phosphoprotein-like protein	0.05	0.3095	0.3041
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0216	0.0216
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0077	0.039	0.1262
Trichomonas vaginalis	sensory transduction histidine kinase bacterial, putative	0.0028	0.0077	0.5
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0024	0.0052	0.0167
Echinococcus multilocularis	nervana 2	0.0077	0.039	0.1262
Echinococcus granulosus	glutamate receptor 2	0.0024	0.0052	0.0167
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0216	0.0216
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.05	0.3095	0.3041
Plasmodium vivax	DNA topoisomerase II, putative	0.0028	0.0077	0.5
Mycobacterium ulcerans	metal cation transporter p-type ATPase a	0.0038	0.0143	0.8167

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.1 uM	In vitro inhibitory activity against H+/K+ ATPase prepared from canine fundic mucosa	ChEMBL.	2836591
IC50 (binding)	= 2.1 uM	In vitro inhibitory activity against H+/K+ ATPase prepared from canine fundic mucosa	ChEMBL.	2836591
Inhibition (functional)	= 67 %	Inhibitory activity when administered intravenously in histamine-stimulated gastric fistula dog at 3 mg/kg,id	ChEMBL.	2836591

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: CHEMBL20535
PubChem: 13754162

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 23532