Detailed information for compound 1349080

Basic information

Technical information
  • TDR Targets ID: 1349080
  • Name: 1-(furan-2-yl)-2-[2-imino-3-[(4-methylphenyl) methyl]benzimidazol-1-yl]ethanol; hydron; chl oride
  • MW: 383.871 | Formula: C21H22ClN3O2
  • H donors: 1 H acceptors: 1 LogP: 3.62 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)Cn1c(=N)n(c2c1cccc2)CC(c1ccco1)O.Cl
  • InChi: 1S/C21H21N3O2.ClH/c1-15-8-10-16(11-9-15)13-23-17-5-2-3-6-18(17)24(21(23)22)14-19(25)20-7-4-12-26-20;/h2-12,19,22,25H,13-14H2,1H3;1H
  • InChiKey: ZHURIPWCVIKONY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(furan-2-yl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanol hydrochloride
  • 1-(2-furyl)-2-[2-imino-3-(p-tolylmethyl)benzimidazol-1-yl]ethanol; hydron; chloride
  • 1-(2-furyl)-2-[2-imino-3-(p-tolylmethyl)benzimidazol-1-yl]ethanol hydrochloride
  • 1-(2-furyl)-2-[2-imino-3-(p-tolylmethyl)-1-benzimidazolyl]ethanol; hydron; chloride
  • 1-(2-furyl)-2-[2-imino-3-(p-tolylmethyl)-1-benzimidazolyl]ethanol hydrochloride
  • 1-(2-furyl)-2-[2-imino-3-(4-methylbenzyl)benzimidazol-1-yl]ethanol; hydron; chloride
  • 1-(2-furyl)-2-[2-imino-3-(4-methylbenzyl)benzimidazol-1-yl]ethanol hydrochloride
  • MLS000039012
  • SMR000037342

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Mus musculus transient receptor potential cation channel, subfamily C, member 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Brugia malayi Transient-receptor-potential like protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni transient receptor potential channel 4 Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus TRP transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis TRP (transient receptor potential) channel Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Transient receptor potential-gamma protein, putative Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Echinococcus multilocularis short transient receptor potential channel 6 transient receptor potential cation channel, subfamily C, member 4 890 aa 799 aa 31.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0348 0.5852
Loa Loa (eye worm) hypothetical protein 0.0117 0.0594 0.7845
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.0354 0.5957
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.0354 0.0609
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0348 0.5852
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0134 0.1767
Brugia malayi RNA binding protein 0.0076 0.0348 0.4591
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0348 0.4591
Brugia malayi TAR-binding protein 0.0076 0.0348 0.4591
Echinococcus multilocularis transient receptor potential gamma protein 0.0117 0.0594 0.1022
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0348 0.5852
Loa Loa (eye worm) hypothetical protein 0.0041 0.0134 0.1767
Schistosoma mansoni transient receptor potential channel 4 0.0117 0.0594 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0348 0.0598
Mycobacterium ulcerans proteasome PrcA 0.167 1 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.0354 0.5957
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0249 0.3289
Loa Loa (eye worm) hypothetical protein 0.004 0.0125 0.1649
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0758 1
Echinococcus granulosus transient receptor potential gamma protein 0.0117 0.0594 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0758 1
Brugia malayi Transient-receptor-potential like protein 0.0044 0.0149 0.1962
Loa Loa (eye worm) hypothetical protein 0.0044 0.0149 0.1962
Loa Loa (eye worm) RNA binding protein 0.0076 0.0348 0.4591
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0249 0.3289
Schistosoma mansoni transient receptor potential channel 0.0078 0.0354 0.5957
Echinococcus multilocularis transient receptor potential ion channel A 0.0113 0.0571 0.0982
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.167 1 0.5
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0044 0.0149 0.0256
Schistosoma mansoni transient receptor potential channel 0.0117 0.0594 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.5815 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0249 0.3289
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.0354 0.0609
Echinococcus granulosus TRP transient receptor potential channel 0.0044 0.0149 0.25
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0348 0.5852
Echinococcus granulosus transient receptor potential ion channel A 0.0113 0.0571 0.9602
Schistosoma mansoni hypothetical protein 0.0041 0.0134 0.2252
Loa Loa (eye worm) hypothetical protein 0.0074 0.033 0.4361
Schistosoma mansoni transient receptor potential channel 0.0078 0.0354 0.5957
Brugia malayi MH2 domain containing protein 0.0144 0.0758 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0249 0.3289
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0348 0.4591
Echinococcus granulosus tar DNA binding protein 0.0076 0.0348 0.5852
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0348 0.4591
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0348 0.5852

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 1.884 uM PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256] ChEMBL. No reference
Potency (functional) 0.3548 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 16.3601 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) 18.526 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) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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

No literature references available for this target.

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