Detailed information for compound 1499034

Basic information

Technical information
  • TDR Targets ID: 1499034
  • Name: 2-[1-(2,3-dihydro-1,4-benzodioxin-7-ylsulfony l)piperidin-4-yl]-1H-benzimidazole
  • MW: 399.463 | Formula: C20H21N3O4S
  • H donors: 1 H acceptors: 3 LogP: 2.62 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(CC1)c1nc2c([nH]1)cccc2
  • InChi: 1S/C20H21N3O4S/c24-28(25,15-5-6-18-19(13-15)27-12-11-26-18)23-9-7-14(8-10-23)20-21-16-3-1-2-4-17(16)22-20/h1-6,13-14H,7-12H2,(H,21,22)
  • InChiKey: BIZJQOGZDCRMRY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[1-(2,3-dihydro-1,4-benzodioxin-7-ylsulfonyl)-4-piperidyl]-1H-benzimidazole
  • 2-[1-(2,3-dihydro-1,4-benzodioxin-7-ylsulfonyl)-4-piperidinyl]-1H-benzimidazole
  • 2-[1-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-piperidin-4-yl]-1H-benzoimidazole
  • MLS000027488
  • SMR000007057
  • BAS 06580540

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 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
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
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
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
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
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0365 0.0365
Brugia malayi Steroid receptor seven-up type 2 0.0085 0.0445 0.0445
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0085 0.0445 0.1383
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0085 0.0445 0.0445
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0363 0.3222 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0085 0.0445 0.0445
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0085 0.0445 0.1604
Schistosoma mansoni thyroid hormone receptor 0.0085 0.0445 0.1383
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0085 0.0445 0.0445
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0318 0.2776 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0085 0.0445 0.0445
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0085 0.0445 0.1604
Loa Loa (eye worm) hypothetical protein 0.0045 0.0048 0.0048
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0108 0.0108
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0441 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0085 0.0445 0.0445
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0085 0.0445 0.0445
Echinococcus multilocularis FTZ F1 alpha 0.0085 0.0445 0.1604
Brugia malayi nuclear receptor NHR-88 0.0085 0.0445 0.0445
Loa Loa (eye worm) RNA binding protein 0.0076 0.0365 0.0365
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0044 0.0042 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.0048 0.0048
Echinococcus granulosus ecdysone induced protein 78C 0.0085 0.0445 0.1383
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0153 0.0476
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0441 0.0441
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.015 0.1099 0.3957
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0153 0.0552
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0085 0.0445 0.0445
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0085 0.0445 0.1383
Echinococcus multilocularis chromobox protein 1 0.0084 0.0441 0.159
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0153 0.0476
Schistosoma mansoni steroid hormone receptor ad4bp 0.0085 0.0445 0.1383
Loa Loa (eye worm) hypothetical protein 0.0045 0.0048 0.0048
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0085 0.0445 0.1383
Brugia malayi Heterochromatin protein 1 0.0084 0.0441 0.0441
Loa Loa (eye worm) steroid hormone receptor 0.0085 0.0445 0.0445
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.0006 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0365 0.0365
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0085 0.0445 0.1383
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0085 0.0445 0.0445
Schistosoma mansoni hypothetical protein 0.0205 0.1643 0.51
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0085 0.0445 0.1383
Brugia malayi Nuclear hormone receptor-like 1 0.0045 0.0048 0.0048
Loa Loa (eye worm) hypothetical protein 0.0085 0.0445 0.0445
Brugia malayi nuclear receptor RXR 0.0045 0.0048 0.0048
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0085 0.0445 0.0445
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.015 0.1099 0.341
Echinococcus granulosus FTZ F1 alpha 0.0085 0.0445 0.1383
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0045 0.0048 0.0148
Schistosoma mansoni coup transcription factor 0.0085 0.0445 0.1383
Schistosoma mansoni retinoic acid receptor RXR 0.0363 0.3222 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0085 0.0445 0.1383
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0073 0.0761
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0073 0.0761
Brugia malayi TAR-binding protein 0.0076 0.0365 0.0365
Brugia malayi Nuclear hormone receptor-like 1 0.0085 0.0445 0.0445
Echinococcus multilocularis chromobox protein 1 0.0084 0.0441 0.159
Loa Loa (eye worm) hypothetical protein 0.0085 0.0445 0.0445
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0085 0.0445 0.1604
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0085 0.0445 0.1383
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0153 0.0476
Loa Loa (eye worm) acetyltransferase 0.015 0.1099 0.1099
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0085 0.0445 0.0445
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0085 0.0445 0.0445
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0045 0.0048 0.0148
Brugia malayi steroid hormone receptor 0.0085 0.0445 0.0445
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0365 0.1316
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.0006 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0085 0.0445 0.1383
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0085 0.0445 0.0445
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0085 0.0445 0.0445
Echinococcus multilocularis geminin 0.0205 0.1643 0.5919
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0365 0.1134
Loa Loa (eye worm) hypothetical protein 0.0047 0.0073 0.0073
Onchocerca volvulus Bile acid receptor homolog 0.1042 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0085 0.0445 0.1604
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0441 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0085 0.0445 0.0445
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0045 0.0048 0.0048
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0085 0.0445 0.1383
Brugia malayi hypothetical protein 0.0045 0.0048 0.0048
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0153 0.0153
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0108 0.1656
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0085 0.0445 0.0445
Brugia malayi acetyltransferase, GNAT family protein 0.015 0.1099 0.1099
Loa Loa (eye worm) hypothetical protein 0.1042 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0085 0.0445 0.0445
Schistosoma mansoni RAR-like nuclear receptor 0.0085 0.0445 0.1383
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0044 0.0042 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.0445 0.0445
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0365 0.1134
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0153 0.0476
Brugia malayi chromobox protein homolog 3 0.0047 0.0073 0.0073
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0153 0.0153
Echinococcus granulosus chromobox protein 1 0.0084 0.0441 0.137
Schistosoma mansoni chromobox protein 0.0084 0.0441 0.137
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0085 0.0445 0.1383
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0365 0.1134
Echinococcus granulosus geminin 0.0205 0.1643 0.51
Schistosoma mansoni nuclear hormone receptor 0.0085 0.0445 0.1383
Brugia malayi hypothetical protein 0.0045 0.0048 0.0048
Schistosoma mansoni chromobox protein 0.0084 0.0441 0.137
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0085 0.0445 0.1383
Echinococcus granulosus histone acetyltransferase KAT2B 0.0044 0.0042 0.0131
Brugia malayi nuclear hormone receptor 0.0085 0.0445 0.0445
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0153 0.0476
Loa Loa (eye worm) hypothetical protein 0.0085 0.0445 0.0445
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0044 0.0042 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0365 0.0365
Schistosoma mansoni thyroid hormone receptor 0.0085 0.0445 0.1383
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.0006 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0085 0.0445 0.1604
Brugia malayi Nuclear hormone receptor-like 1 0.0045 0.0048 0.0048
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0085 0.0445 0.0445
Brugia malayi RNA binding protein 0.0076 0.0365 0.0365
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0365 0.1134
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0085 0.0445 0.1604
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0045 0.0048 0.0148
Echinococcus multilocularis ecdysone induced protein 78C 0.0085 0.0445 0.1604
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0085 0.0445 0.0445
Schistosoma mansoni hypothetical protein 0.0205 0.1643 0.51
Loa Loa (eye worm) hypothetical protein 0.0045 0.0048 0.0048
Loa Loa (eye worm) hypothetical protein 0.0085 0.0445 0.0445
Onchocerca volvulus Protein ultraspiracle homolog 0.0085 0.0445 0.0445
Loa Loa (eye worm) hypothetical protein 0.0085 0.0445 0.0445
Loa Loa (eye worm) hypothetical protein 0.0085 0.0445 0.0445
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0108 0.1656
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0045 0.0048 0.0172
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0085 0.0445 0.0445
Echinococcus granulosus chromobox protein 1 0.0084 0.0441 0.137
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0085 0.0445 0.0445
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0365 0.1134
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0073 0.0073
Loa Loa (eye worm) hypothetical protein 0.0045 0.0048 0.0048
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0085 0.0445 0.0445
Onchocerca volvulus 0.0085 0.0445 0.0445
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0153 0.0552
Echinococcus granulosus tar DNA binding protein 0.0076 0.0365 0.1134
Echinococcus multilocularis thyroid hormone receptor alpha 0.0085 0.0445 0.1604
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0085 0.0445 0.1383
Echinococcus granulosus histone acetyltransferase KAT2B 0.0146 0.1057 0.328
Brugia malayi photoreceptor-specific nuclear receptor 0.0085 0.0445 0.0445

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.5849 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 4.6109 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 11.6891 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) 25.929 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

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

Bibliographic References

No literature references available for this target.

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