TDR Targets

Basic information

Technical information

TDR Targets ID: 22490
Name: 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-fluo roaniline
MW: 289.328 | Formula: C14H12FN3OS
H donors: 2 H acceptors: 2 LogP: 2.69 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(c(c1)C[S+](c1nc2c([nH]1)cccc2)[O-])N
InChi: 1S/C14H12FN3OS/c15-10-5-6-11(16)9(7-10)8-20(19)14-17-12-3-1-2-4-13(12)18-14/h1-7H,8,16H2,(H,17,18)
InChiKey: LGCPYLIELKMFPI-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-fluoro-aniline
[2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-fluoro-phenyl]amine

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
Mycobacterium tuberculosis	Probable transcriptional regulatory protein NrdR	0.0356	0.0442	0.1296
Schistosoma mansoni	patched 1	0.0112	0.0111	0.0111
Entamoeba histolytica	hypothetical protein	0.0143	0.0152	0.5
Onchocerca volvulus	Cell death protein 3 homolog	0.0059	0.0038	1
Echinococcus granulosus	caspase 2	0.0059	0.0038	0.0109
Schistosoma mansoni	serine-type protease inhibitor	0.045	0.0569	0.0569
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0128	0.0132	0.0425
Trypanosoma brucei	RNA helicase, putative	0.0102	0.0097	0.012
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0022	0.0063
Echinococcus multilocularis	Kelch repeat type 1	0.0375	0.0467	0.1324
Entamoeba histolytica	hypothetical protein	0.0143	0.0152	0.5
Echinococcus multilocularis	GPCR, family 2	0.0218	0.0255	0.0722
Brugia malayi	hypothetical protein	0.0047	0.0022	0.0063
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0046	0.0021	0.006
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0047	0.0022	0.0063
Brugia malayi	Latrophilin receptor protein 2	0.0218	0.0255	0.0722
Schistosoma mansoni	hypothetical protein	0.0218	0.0255	0.0255
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0218	0.0255	0.0722
Echinococcus granulosus	integrin beta 2	0.0229	0.0269	0.0763
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0046	0.0021	0.006
Schistosoma mansoni	glutamate receptor NMDA	0.0046	0.0021	0.0021
Echinococcus multilocularis	ribonucleoside diphosphate reductase large	0.2629	0.3528	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0014	0.0014
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0218	0.0255	0.0722
Plasmodium falciparum	ribonucleoside-diphosphate reductase large subunit, putative	0.2629	0.3528	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0218	0.0255	0.0722
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0374	0.0466	0.132
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.069	0.0895	0.2537
Chlamydia trachomatis	transcriptional repressor NrdR	0.0356	0.0442	0.1116
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.0697	0.0905	0.2448
Loa Loa (eye worm)	replication factor A 73 kDa subunit	0.0034	0.0005	0.0014
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0218	0.0255	0.0722
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0272	0.0328	0.0787
Loa Loa (eye worm)	hypothetical protein	0.069	0.0895	0.2537
Schistosoma mansoni	hypothetical protein	0.0218	0.0255	0.0255
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.1345	0.1784	0.1784
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0272	0.0328	0.0328
Brugia malayi	hypothetical protein	0.0041	0.0014	0.0041
Treponema pallidum	ribonucleotide-diphosphate reductase subunit alpha	0.2629	0.3528	1
Schistosoma mansoni	hypothetical protein	0.0472	0.0599	0.0599
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein)	0.2273	0.3044	1
Mycobacterium tuberculosis	Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase)	0.0817	0.1068	0.3389
Echinococcus multilocularis	protein dispatched 1	0.0112	0.0111	0.0314
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0046	0.0021	0.006
Schistosoma mansoni	transcription factor LCR-F1	0.0143	0.0152	0.0152
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0272	0.0328	0.0787
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0046	0.0021	0.006
Brugia malayi	Cell death protein 3 precursor	0.0059	0.0038	0.0109
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0272	0.0328	0.0787
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.069	0.0895	0.2537
Echinococcus granulosus	Niemann Pick C1 protein	0.0112	0.0111	0.0314
Echinococcus multilocularis	caspase 2	0.0059	0.0038	0.0109
Echinococcus multilocularis	glutamate receptor 2	0.0046	0.0021	0.006
Trypanosoma brucei	ribonucleoside-diphosphate reductase large chain	0.2629	0.3528	1
Schistosoma mansoni	hypothetical protein	0.0102	0.0097	0.0097
Wolbachia endosymbiont of Brugia malayi	ribonucleotide-diphosphate reductase subunit alpha	0.2273	0.3044	1
Brugia malayi	ribonucleoside-diphosphate reductase large chain, putative	0.2629	0.3528	1
Leishmania major	ribonucleoside-diphosphate reductase large chain, putative	0.2629	0.3528	1
Schistosoma mansoni	ribonucleoside-diphosphate reductase alpha subunit	0.2629	0.3528	0.3528
Schistosoma mansoni	hypothetical protein	0.0218	0.0255	0.0255
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0038	0.0109
Loa Loa (eye worm)	hypothetical protein	0.0218	0.0255	0.0722
Loa Loa (eye worm)	hypothetical protein	0.0112	0.0111	0.0314
Schistosoma mansoni	memapsin-2 (A01 family)	0.0429	0.0541	0.0541
Brugia malayi	Calcitonin receptor-like protein seb-1	0.069	0.0895	0.2537
Echinococcus multilocularis	Niemann Pick C1 protein	0.0112	0.0111	0.0314
Schistosoma mansoni	hypothetical protein	0.0375	0.0467	0.0467
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.2629	0.3528	1
Loa Loa (eye worm)	integrin beta-2	0.0309	0.0378	0.1071
Loa Loa (eye worm)	ribonucleoside-diphosphate reductase large subunit	0.2629	0.3528	1
Brugia malayi	Integrin beta pat-3 precursor	0.0309	0.0378	0.1071
Echinococcus multilocularis	kelch ECH associated protein 1	0.0374	0.0466	0.132
Echinococcus multilocularis	protein patched	0.0112	0.0111	0.0314
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0218	0.0255	0.0722
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0109	0.0106	0.0302
Entamoeba histolytica	hypothetical protein	0.0143	0.0152	0.5
Echinococcus multilocularis	integrin beta 2	0.0229	0.0269	0.0763
Echinococcus multilocularis	replication protein A 70 kDa DNA binding	0.0034	0.0005	0.0014
Schistosoma mansoni	ribonucleoside-diphosphate reductase small chain	0.0071	0.0055	0.0055
Brugia malayi	hypothetical protein	0.0143	0.0152	0.0431
Echinococcus granulosus	Protein patched homolog 1	0.0112	0.0111	0.0314
Toxoplasma gondii	ribonucleoside-diphosphate reductase large chain	0.2629	0.3528	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0112	0.0111	0.0314
Echinococcus granulosus	GPCR family 2	0.0218	0.0255	0.0722
Loa Loa (eye worm)	hypothetical protein	0.0426	0.0537	0.1523
Echinococcus multilocularis	ribonucleoside diphosphate reductase subunit	0.0071	0.0055	0.0156
Brugia malayi	latrophilin 2 splice variant baaae	0.0472	0.0599	0.1697
Mycobacterium leprae	RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN)	0.2273	0.3044	1
Trichomonas vaginalis	conserved hypothetical protein	0.0112	0.0111	0.0355
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0046	0.0021	0.006
Echinococcus granulosus	sterol regulatory element binding protein	0.0112	0.0111	0.0314
Echinococcus granulosus	ribonucleoside diphosphate reductase large	0.2629	0.3528	1
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0046	0.0021	0.006
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0112	0.0111	0.0111
Mycobacterium ulcerans	transcriptional regulator NrdR	0.0356	0.0442	0.1267
Loa Loa (eye worm)	ribonucleotide reductase M2 B	0.0071	0.0055	0.0156
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0128	0.0132	0.0425
Brugia malayi	replication factor A 73 kDa subunit	0.0034	0.0005	0.0014
Echinococcus granulosus	kelch ECH associated protein 1	0.0374	0.0466	0.132
Echinococcus granulosus	ribonucleoside diphosphate reductase subunit	0.0071	0.0055	0.0156
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0046	0.0021	0.006
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0128	0.0132	0.5
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0272	0.0328	0.093
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0143	0.0152	0.0431
Loa Loa (eye worm)	hypothetical protein	0.0472	0.0599	0.1697
Trichomonas vaginalis	replication factor A 1, rfa1, putative	0.0034	0.0005	0.0008
Schistosoma mansoni	caspase-7 (C14 family)	0.0059	0.0038	0.0038
Chlamydia trachomatis	glutamine binding protein	0.0078	0.0065	0.0029
Echinococcus granulosus	glutamate receptor 2	0.0046	0.0021	0.006
Chlamydia trachomatis	ribonucleoside-diphosphate reductase subunit alpha	0.2629	0.3528	1
Brugia malayi	Kelch motif family protein	0.0047	0.0022	0.0063
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0078	0.0065	0.0029
Schistosoma mansoni	hypothetical protein	0.0143	0.0152	0.0152
Brugia malayi	CHE-14 protein	0.0112	0.0111	0.0314
Entamoeba histolytica	hypothetical protein	0.0143	0.0152	0.5
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0374	0.0466	0.132
Trichomonas vaginalis	replication factor A 1, rfa1, putative	0.0034	0.0005	0.0008
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0128	0.0132	0.0425
Loa Loa (eye worm)	hypothetical protein	0.0426	0.0537	0.1523
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0078	0.0065	0.0033
Echinococcus granulosus	apoptotic protease activating factor 1	0.0041	0.0014	0.0041
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.0272	0.0328	0.093
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0272	0.0328	0.093
Schistosoma mansoni	hypothetical protein	0.0218	0.0255	0.0255
Echinococcus granulosus	nmda type glutamate receptor	0.0109	0.0106	0.0302
Trichomonas vaginalis	ribonucleoside-diphosphate reductase alpha chain, putative	0.2273	0.3044	1
Plasmodium vivax	ribonucleoside-diphosphate reductase large chain, putative	0.2629	0.3528	1
Echinococcus multilocularis	nmda type glutamate receptor	0.0109	0.0106	0.0302
Echinococcus granulosus	replication protein A 70 kDa DNA binding	0.0034	0.0005	0.0014
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0272	0.0328	0.0884
Mycobacterium ulcerans	ribonucleotide-diphosphate reductase subunit alpha	0.2273	0.3044	1
Onchocerca volvulus		0.0041	0.0014	0.3735
Brugia malayi	ribonucleotide reductase 2	0.0071	0.0055	0.0156
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0272	0.0328	0.0787
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0078	0.0065	0.0029
Schistosoma mansoni	serine-type protease inhibitor	0.045	0.0569	0.0569
Schistosoma mansoni	replication factor A 1 rfa1	0.0034	0.0005	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0272	0.0328	0.093
Schistosoma mansoni	integrin beta subunit	0.0182	0.0205	0.0205
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0218	0.0255	0.0722
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0046	0.0021	0.006
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0041	0.0014	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0014	0.0041
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0078	0.0065	0.0029
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0143	0.0152	0.0431
Echinococcus multilocularis	sterol regulatory element binding protein	0.0112	0.0111	0.0314
Echinococcus multilocularis	kelch ECH associated protein 1	0.0374	0.0466	0.132

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 25 uM	In vitro inhibitory activity against H+/K+ ATPase prepared from canine fundic mucosa	ChEMBL.	2836591
IC50 (binding)	= 25 uM	In vitro inhibitory activity against H+/K+ ATPase prepared from canine fundic mucosa	ChEMBL.	2836591
Inhibition (functional)	ND 0 %	Inhibitory activity 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: CHEMBL19703
PubChem: 14064690

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 22490