Detailed information for compound 1256234

Basic information

Technical information
  • TDR Targets ID: 1256234
  • Name: methyl 4-[[2-[(3-methylphenyl)methylsulfanyl] imidazo[5,4-c]pyridin-3-yl]methyl]benzoate
  • MW: 403.497 | Formula: C23H21N3O2S
  • H donors: 0 H acceptors: 3 LogP: 4.52 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)Cn1c(SCc2cccc(c2)C)nc2c1cncc2
  • InChi: 1S/C23H21N3O2S/c1-16-4-3-5-18(12-16)15-29-23-25-20-10-11-24-13-21(20)26(23)14-17-6-8-19(9-7-17)22(27)28-2/h3-13H,14-15H2,1-2H3
  • InChiKey: UHCJZDUANXXDGS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[2-[(3-methylphenyl)methylthio]-3-imidazo[5,4-c]pyridinyl]methyl]benzoic acid methyl ester
  • 4-[[2-[(3-methylbenzyl)thio]imidazo[5,4-c]pyridin-3-yl]methyl]benzoic acid methyl ester
  • C797-1042
  • NCGC00113262-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica protein kinase, putative 0.0595 0.3621 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0056 0.0109
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.516 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1399 0.1392
Loa Loa (eye worm) hypothetical protein 0.006 0.0162 0.0153
Brugia malayi hypothetical protein 0.0043 0.0056 0.0048
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0056 0.0048
Echinococcus multilocularis calcium:calmodulin dependent protein kinase I 0.0595 0.3619 0.701
Echinococcus multilocularis tumor protein p63 0.0408 0.2412 0.4666
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.0595 0.3621 0.7013
Schistosoma mansoni serine/threonine protein kinase 0.1583 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0056 0.0093
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0162 0.0153
Plasmodium vivax SET domain protein, putative 0.0036 0.0009 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.0056 0.0048
Echinococcus granulosus microtubule associated protein 2 0.0833 0.516 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.516 0.5155
Echinococcus granulosus calcium:calmodulin dependent protein kinase I 0.0595 0.3619 0.7015
Onchocerca volvulus 0.006 0.0162 0.0947
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.1583 1 1
Entamoeba histolytica protein kinase, putative 0.0595 0.3621 1
Echinococcus granulosus serine:threonine protein kinase Chk2 0.0595 0.3621 0.7018
Onchocerca volvulus 0.0286 0.1624 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0009 0.0017
Echinococcus granulosus tumor protein p63 0.0408 0.2412 0.4675
Schistosoma mansoni serine/threonine protein kinase 0.0595 0.3621 0.3615
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0009 0.5
Brugia malayi Pre-SET motif family protein 0.0251 0.1399 0.1392
Trichomonas vaginalis set domain proteins, putative 0.0286 0.1624 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0631 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.9093 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) 4.4668 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (binding) = 10 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) 25.1189 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) 25.1189 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

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

Bibliographic References

No literature references available for this target.

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