TDR Targets

Basic information

Technical information

TDR Targets ID: 1418468
Name: N-[4-(1H-benzimidazol-2-yl)phenyl]-4-methylsu lfonylbenzamide
MW: 391.443 | Formula: C21H17N3O3S
H donors: 2 H acceptors: 4 LogP: 3.22 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(cc1)S(=O)(=O)C)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
InChi: 1S/C21H17N3O3S/c1-28(26,27)17-12-8-15(9-13-17)21(25)22-16-10-6-14(7-11-16)20-23-18-4-2-3-5-19(18)24-20/h2-13H,1H3,(H,22,25)(H,23,24)
InChiKey: RNQSQDKZDKJTJB-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

N-[4-(1H-benzimidazol-2-yl)phenyl]-4-methylsulfonyl-benzamide
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-mesyl-benzamide
ZINC04251167

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	multiple endocrine neoplasia I		No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	Niemann-Pick disease, type C1	Starlite/ChEMBL	No references
Homo sapiens	RAB9A, member RAS oncogene family	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma mansoni	niemann-pick C1 (NPC1)	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Entamoeba histolytica	Niemann-Pick C1 protein, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Echinococcus granulosus	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Candida albicans	potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Menin, putative	Get druggable targets OG5_133913	All targets in OG5_133913
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_133913	All targets in OG5_133913
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	ko:K07003 Niemann Pick type C1, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Brugia malayi	Niemann-Pick C1 protein precursor	Get druggable targets OG5_128206	All targets in OG5_128206

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	ras-related protein Rab-5B	RAB9A, member RAS oncogene family	201 aa	165 aa	30.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.0271	0.0972
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0696	0.0696
Toxoplasma gondii	4'-phosphopantetheinyl transferase superfamily protein	0.0609	0.2789	1
Schistosoma mansoni	R-specific enoyl-CoA hydratase	0.0022	0.0069	0.0063
Brugia malayi	CHE-14 protein	0.0051	0.0203	0.0203
Mycobacterium ulcerans	hypothetical protein	0.0062	0.0253	0.0678
Brugia malayi	sterol carrier protein	0.0062	0.0252	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0256	0.0256
Mycobacterium ulcerans	dehydratase	0.0157	0.0696	0.2306
Loa Loa (eye worm)	short chain dehydrogenase/reductase family oxidoreductase	0.008	0.0335	0.0335
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0016	0.0016
Schistosoma mansoni	cpg binding protein	0.0035	0.0127	0.0121
Mycobacterium leprae	conserved hypothetical protein	0.0062	0.0253	0.0678
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.008	0.0335	0.0979
Echinococcus granulosus	Protein patched homolog 1	0.0051	0.0203	0.0197
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0203	1
Echinococcus multilocularis	cpg binding protein	0.0037	0.0136	0.013
Onchocerca volvulus		0.0035	0.0127	0.0127
Echinococcus granulosus	Niemann Pick C1 protein	0.0119	0.0517	0.0511
Onchocerca volvulus		0.2165	1	1
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.008	0.0335	0.0335
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0609	0.2789	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0119	0.0517	0.0517
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0016	0.0016
Schistosoma mansoni	patched 1	0.0051	0.0203	0.0197
Toxoplasma gondii	MaoC family domain-containing protein	0.0096	0.0409	0.1467
Onchocerca volvulus		0.0068	0.0281	0.0281
Mycobacterium ulcerans	hypothetical protein	0.0062	0.0253	0.0678
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0517	0.0517
Leishmania major	phosphopantetheinyl transferase-like protein	0.0609	0.2789	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0252	0.0252
Schistosoma mansoni	cpg binding protein	0.0037	0.0136	0.013
Loa Loa (eye worm)	hypothetical protein	0.2165	1	1
Trypanosoma brucei	hypothetical protein, conserved	0.0609	0.2789	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0051	0.0203	0.0203
Echinococcus granulosus	expressed conserved protein	0.0112	0.0484	0.0478
Mycobacterium tuberculosis	Probable dehydrogenase. Possible 2-enoyl acyl-CoA hydratase.	0.0157	0.0696	0.2306
Echinococcus granulosus	cpg binding protein	0.0037	0.0136	0.013
Mycobacterium tuberculosis	Conserved protein	0.0062	0.0253	0.0678
Toxoplasma gondii	4'-phosphopantetheinyl transferase domain-containing protein	0.0609	0.2789	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0062	0.0253	0.0678
Trypanosoma cruzi	maoC-like dehydratase, putative	0.0022	0.0069	0.5
Loa Loa (eye worm)	oxidoreductase	0.0068	0.0281	0.0281
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0016	0.001
Toxoplasma gondii	sterol carrier protein-2 HAD-2SCP-2	0.0141	0.0621	0.2228
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0203	0.0203
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0127	0.0127
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0609	0.2789	0.5
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0609	0.2789	1
Mycobacterium ulcerans	hypothetical protein	0.0157	0.0696	0.2306
Mycobacterium leprae	conserved hypothetical protein	0.0609	0.2789	1
Echinococcus granulosus	sterol regulatory element binding protein	0.0051	0.0203	0.0197
Echinococcus multilocularis	dnaJ subfamily B	0.0494	0.2255	0.225
Echinococcus multilocularis	Niemann Pick C1 protein	0.017	0.0754	0.0748
Mycobacterium ulcerans	(3R)-hydroxyacyl-ACP dehydratase subunit HadC	0.0062	0.0253	0.0678
Schistosoma mansoni	hypothetical protein	0.0494	0.2255	0.225
Mycobacterium ulcerans	hypothetical protein	0.0062	0.0253	0.0678
Mycobacterium ulcerans	transcriptional regulator	0.0062	0.0252	0.0674
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0127	0.0127
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0068	0.0281	0.0281
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.4504	0.45
Echinococcus multilocularis	sterol regulatory element binding protein	0.0051	0.0203	0.0197
Schistosoma mansoni	cpg binding protein	0.0037	0.0136	0.013
Mycobacterium ulcerans	(3R)-hydroxyacyl-ACP dehydratase subunit HadA	0.0062	0.0253	0.0678
Echinococcus granulosus	L aminoadipate semialdehyde	0.2165	1	1
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0609	0.2789	1
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0609	0.2789	1
Entamoeba histolytica	hypothetical protein	0.0609	0.2789	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.008	0.0335	0.0979
Schistosoma mansoni	hypothetical protein	0.0049	0.0194	0.0188
Echinococcus granulosus	dnaJ subfamily B	0.0494	0.2255	0.225
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.2165	1	1
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0609	0.2789	0.5
Brugia malayi	SCP-2 sterol transfer family protein	0.0062	0.0252	0.0252
Echinococcus multilocularis	protein patched	0.0051	0.0203	0.0197
Mycobacterium tuberculosis	(3R)-hydroxyacyl-ACP dehydratase subunit HadC	0.0062	0.0253	0.0678
Mycobacterium leprae	conserved hypothetical protein	0.0062	0.0253	0.0678
Echinococcus multilocularis	protein dispatched 1	0.0058	0.0236	0.023
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0016	0.001
Mycobacterium leprae	conserved hypothetical protein	0.0062	0.0253	0.0678
Echinococcus multilocularis	expressed conserved protein	0.0112	0.0484	0.0478
Echinococcus granulosus	Niemann Pick C1 protein	0.017	0.0754	0.0748
Schistosoma mansoni	hypothetical protein	0.0049	0.0194	0.0188
Mycobacterium tuberculosis	Probable 3-hydroxyacyl-thioester dehydratase HtdY	0.0157	0.0696	0.2306
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0121	0.0526	0.052
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0609	0.2789	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.008	0.0335	0.0979
Echinococcus multilocularis	L aminoadipate semialdehyde	0.2165	1	1
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0609	0.2789	0.5
Echinococcus multilocularis	Niemann Pick C1 protein	0.0119	0.0517	0.0511
Brugia malayi	maoC like domain containing protein	0.0157	0.0696	0.0696
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.0307	0.0301
Schistosoma mansoni	hypothetical protein	0.0049	0.0194	0.0188
Mycobacterium ulcerans	hypothetical protein	0.0062	0.0252	0.0674
Schistosoma mansoni	hypothetical protein	0.0049	0.0194	0.0188
Mycobacterium ulcerans	hypothetical protein	0.0062	0.0253	0.0678
Loa Loa (eye worm)	SCP-2 sterol transfer family protein	0.0062	0.0252	0.0252

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.8526 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)	= 2.5119 um	PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 3.9811 um	PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.8024 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	= 7.0795 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	= 100 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

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: CHEMBL1570955

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1418468