Detailed information for compound 807612

Basic information

Technical information
  • TDR Targets ID: 807612
  • Name: 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]- N-phenylacetamide
  • MW: 313.374 | Formula: C16H15N3O2S
  • H donors: 2 H acceptors: 2 LogP: 3.21 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)nc([nH]2)SCC(=O)Nc1ccccc1
  • InChi: 1S/C16H15N3O2S/c1-21-12-7-8-13-14(9-12)19-16(18-13)22-10-15(20)17-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,17,20)(H,18,19)
  • InChiKey: OQPNFPCQMIHCJI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenyl-acetamide
  • 2-[(6-methoxy-1H-benzimidazol-2-yl)thio]-N-phenylacetamide
  • 2-[(6-methoxy-1H-benzimidazol-2-yl)thio]-N-phenyl-acetamide
  • 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenyl-ethanamide
  • SMR000267974
  • Oprea1_817386
  • ZINC00553513
  • STK323213
  • BIM-0009935.P001
  • CBMicro_010219
  • 2-[(5-methoxy-1H-benzimidazol-2-yl)thio]-N-phenylacetamide
  • MLS000683450

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0079 0.0511
Loa Loa (eye worm) voltage-gated calcium channel 0.002 0.002 0.0126
Loa Loa (eye worm) animal heme peroxidase 0.0026 0.0079 0.0511
Leishmania major arginase 0.1106 1 1
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Toxoplasma gondii transporter, cation channel family protein 0.002 0.002 0.5
Entamoeba histolytica Arginase, putative 0.1106 1 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Echinococcus granulosus ankyrin repeat protein 0.0962 0.8681 0.8679
Loa Loa (eye worm) hypothetical protein 0.0026 0.0079 0.0511
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.002 0.002 0.5
Echinococcus granulosus transient receptor potential cation channel 0.002 0.002 0.000000092909
Brugia malayi hypothetical protein 0.002 0.002 0.0126
Trypanosoma cruzi arginase, putative 0.0402 0.3536 1
Brugia malayi cation channel family protein 0.002 0.002 0.0126
Echinococcus granulosus intermediate filament protein 0.0033 0.0139 0.012
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0079 0.0511
Loa Loa (eye worm) hypothetical protein 0.0026 0.0079 0.0511
Echinococcus granulosus lamin 0.0033 0.0139 0.012
Schistosoma mansoni hypothetical protein 0.0205 0.172 0.1704
Brugia malayi hypothetical protein 0.0026 0.0079 0.0511
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit. C. elegans egl-36 ortholog 0.002 0.002 0.0126
Onchocerca volvulus 0.0033 0.0139 1
Brugia malayi Voltage-gated calcium channel, P/Q-type, alpha subunit. C. elegans unc-2 ortholog 0.002 0.002 0.0126
Loa Loa (eye worm) hypothetical protein 0.0026 0.0079 0.0511
Schistosoma mansoni hypothetical protein 0.0205 0.172 0.1704
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.002 0.002 0.0126
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit 0.002 0.002 0.0126
Loa Loa (eye worm) hypothetical protein 0.0026 0.0079 0.0511
Trypanosoma brucei agmatinase, putative 0.0402 0.3536 1
Schistosoma mansoni lamin 0.0033 0.0139 0.012
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.002 0.002 0.0126
Loa Loa (eye worm) hypothetical protein 0.0026 0.0079 0.0511
Loa Loa (eye worm) animal heme peroxidase 0.0026 0.0079 0.0511
Loa Loa (eye worm) blistered cuticle protein 3 0.0026 0.0079 0.0511
Toxoplasma gondii transporter, cation channel family protein 0.002 0.002 0.5
Echinococcus multilocularis peroxidasin 0.0026 0.0079 0.006
Brugia malayi Large-conductance calcium-activated potassium channel Slo-1 (KCNMA) alpha subunit. C. elegans slo-1 ortholog 0.002 0.002 0.0126
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Loa Loa (eye worm) ion channel NompC 0.002 0.002 0.0126
Loa Loa (eye worm) hypothetical protein 0.0187 0.1554 1
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0079 0.0511
Echinococcus multilocularis geminin 0.0205 0.172 0.1704
Loa Loa (eye worm) hypothetical protein 0.0026 0.0079 0.0511
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Trypanosoma cruzi arginase, putative 0.0402 0.3536 1
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0079 0.0511
Echinococcus multilocularis lamin dm0 0.0033 0.0139 0.012
Loa Loa (eye worm) hypothetical protein 0.0026 0.0079 0.0511
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0962 0.8681 0.8679
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0139 0.0894
Brugia malayi Voltage-gated calcium channel, alpha subunit 0.002 0.002 0.0126
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Toxoplasma gondii transporter, cation channel family protein 0.002 0.002 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0079 0.0511
Echinococcus multilocularis musashi 0.0033 0.0139 0.012
Leishmania major agmatinase-like protein 0.0402 0.3536 0.3524
Loa Loa (eye worm) hypothetical protein 0.0026 0.0079 0.0511
Brugia malayi voltage-dependent calcium channel 0.002 0.002 0.0126
Loa Loa (eye worm) hypothetical protein 0.0175 0.1451 0.9336
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Loa Loa (eye worm) animal heme peroxidase 0.0026 0.0079 0.0511
Loa Loa (eye worm) hypothetical protein 0.0032 0.0133 0.0859
Echinococcus multilocularis transient receptor potential cation channel 0.002 0.002 0.000000092909
Loa Loa (eye worm) voltage-dependent calcium channel 0.002 0.002 0.0126
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit 0.002 0.002 0.0126
Brugia malayi Transient-receptor-potential like protein 0.002 0.002 0.0126
Loa Loa (eye worm) ryanodine receptor 0.002 0.002 0.0126
Brugia malayi Cyclic-nucleotide gated cation channel 0.002 0.002 0.0126
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.002 0.002 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.002 0.002 0.0126
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.002 0.002 0.0126
Echinococcus multilocularis transient receptor potential cation channel 0.0982 0.8861 0.8859
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Onchocerca volvulus 0.0026 0.0079 0.5014
Onchocerca volvulus Peroxidasin homolog 0.0026 0.0079 0.5014
Schistosoma mansoni twik family of potassium channels-related 0.0187 0.1554 0.1537
Echinococcus granulosus transient receptor potential cation channel 0.0982 0.8861 0.8859
Loa Loa (eye worm) animal heme peroxidase 0.0026 0.0079 0.0511
Trypanosoma cruzi agmatinase, putative 0.0402 0.3536 1
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 38. C. elegans sup-9 ortholog 0.0187 0.1554 1
Toxoplasma gondii hypothetical protein 0.002 0.002 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.002 0.002 0.0126
Plasmodium vivax arginase, putative 0.1106 1 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Onchocerca volvulus 0.0033 0.0139 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0139 0.0894
Schistosoma mansoni intermediate filament proteins 0.0033 0.0139 0.012
Loa Loa (eye worm) hypothetical protein 0.0026 0.0079 0.0511
Echinococcus multilocularis 0.1106 1 1
Echinococcus multilocularis arginase 2, mitochondrial 0.1106 1 1
Onchocerca volvulus Peroxidasin homolog 0.0026 0.0079 0.5014
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.002 0.002 0.0126
Echinococcus granulosus arginase 2 mitochondrial 0.1106 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.002 0.002 0.0126
Echinococcus multilocularis ankyrin repeat protein 0.0962 0.8681 0.8679
Brugia malayi olfactory channel protein osm-9 0.002 0.002 0.0126
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Echinococcus granulosus peroxidasin 0.0026 0.0079 0.006
Onchocerca volvulus Peroxidase homolog 0.0026 0.0079 0.5014
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Schistosoma mansoni transient receptor potential channel 0.002 0.002 0.000000092909
Loa Loa (eye worm) voltage-gated potassium channel 0.002 0.002 0.0126
Toxoplasma gondii hypothetical protein 0.002 0.002 0.5
Brugia malayi ion channel NompC 0.002 0.002 0.0126
Loa Loa (eye worm) hypothetical protein 0.0026 0.0079 0.0511
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Schistosoma mansoni arginase 0.1106 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0026 0.0079 0.5014
Brugia malayi Animal haem peroxidase family protein 0.0026 0.0079 0.0511
Loa Loa (eye worm) calcium channel 0.002 0.002 0.0126
Echinococcus granulosus lamin dm0 0.0033 0.0139 0.012
Schistosoma mansoni lamin 0.0033 0.0139 0.012
Brugia malayi Blistered cuticle protein 3 0.0026 0.0079 0.0511
Loa Loa (eye worm) hypothetical protein 0.0187 0.1554 1
Brugia malayi cation channel family protein 0.002 0.002 0.0126
Onchocerca volvulus Peroxidase homolog 0.0026 0.0079 0.5014
Echinococcus multilocularis Two pore potassium channel protein sup 9 0.0187 0.1554 0.1537
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0139 0.0894
Schistosoma mansoni peroxidasin 0.0026 0.0079 0.006
Trichomonas vaginalis conserved hypothetical protein 0.1106 1 1
Echinococcus multilocularis lamin 0.0033 0.0139 0.012
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Echinococcus multilocularis transient receptor potential cation channel 0.002 0.002 0.000000092909
Echinococcus granulosus transient receptor potential cation channel 0.002 0.002 0.000000092909
Plasmodium falciparum arginase 0.1106 1 0.5
Onchocerca volvulus 0.0026 0.0079 0.5014
Onchocerca volvulus 0.0026 0.0079 0.5014
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.002 0.002 0.0126
Loa Loa (eye worm) hypothetical protein 0.0026 0.0079 0.0511
Onchocerca volvulus Dual oxidase homolog 0.0026 0.0079 0.5014
Loa Loa (eye worm) hypothetical protein 0.0026 0.0079 0.0511
Brugia malayi intermediate filament protein 0.0033 0.0139 0.0894
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0139 0.0894
Trypanosoma cruzi agmatinase, putative 0.0402 0.3536 1
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Trichomonas vaginalis Arginase, putative 0.1106 1 1
Echinococcus granulosus Two pore potassium channel protein sup 9 0.0187 0.1554 0.1537
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Brugia malayi Peroxidasin 0.0026 0.0079 0.0511
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog 0.002 0.002 0.0126
Loa Loa (eye worm) voltage-gated potassium channel 0.002 0.002 0.0126
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.002 0.002 0.0126
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog 0.002 0.002 0.0126
Schistosoma mansoni transient receptor potential channel 0.002 0.002 0.000000092909
Loa Loa (eye worm) hypothetical protein 0.002 0.002 0.0126
Echinococcus granulosus geminin 0.0205 0.172 0.1704
Schistosoma mansoni peroxidasin 0.0026 0.0079 0.006
Loa Loa (eye worm) hypothetical protein 0.0026 0.0079 0.0511
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit 0.002 0.002 0.0126
Trichomonas vaginalis conserved hypothetical protein 0.1106 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Agonist activity at human FPR1 expressed in RBL-2H3 cells assessed as induction of calcium mobilization ChEMBL. 20870313
Potency (functional) 0.13 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.3548 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5821 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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

1 literature reference was collected for this gene.

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