Detailed information for compound 1436663

Basic information

Technical information
  • TDR Targets ID: 1436663
  • Name: 2-methyl-1-[(2-methylphenyl)methyl]benzimidaz ole
  • MW: 236.312 | Formula: C16H16N2
  • H donors: 0 H acceptors: 1 LogP: 3.8 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccccc1Cn1c(C)nc2c1cccc2
  • InChi: 1S/C16H16N2/c1-12-7-3-4-8-14(12)11-18-13(2)17-15-9-5-6-10-16(15)18/h3-10H,11H2,1-2H3
  • InChiKey: YUAAKHMUHFDSQF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-methyl-1-(2-methylbenzyl)benzimidazole
  • AE-848/36959004
  • ST073241
  • 2-Methyl-1-(2-methyl-benzyl)-1H-benzoimidazole
  • ZINC02695412
  • BAS 00633577

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens nuclear receptor subfamily 2, group F, member 1 Starlite/ChEMBL No references
Homo sapiens galanin receptor 3 Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131829 All targets in OG5_131829
Loa Loa (eye worm) nuclear hormone receptor Get druggable targets OG5_131829 All targets in OG5_131829
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Loa Loa (eye worm) hypothetical 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
Echinococcus multilocularis Niemann Pick C1 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
Brugia malayi Steroid receptor seven-up type 2 Get druggable targets OG5_131829 All targets in OG5_131829
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor Get druggable targets OG5_131829 All targets in OG5_131829
Echinococcus granulosus Niemann Pick C1 protein 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
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor Get druggable targets OG5_131829 All targets in OG5_131829
Schistosoma mansoni niemann-pick C1 (NPC1) 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
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein 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
Loa Loa (eye worm) hypothetical protein 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
Brugia malayi ecdysteroid receptor nuclear receptor subfamily 2, group F, member 1 423 aa 354 aa 26.3 %
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus casein kinase I delta 0.034 0.3998 0.3983
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0383 0.459 0.0986
Echinococcus granulosus dual specificity 0.0777 1 1
Echinococcus multilocularis dual specificity 0.0415 0.5023 0.501
Trypanosoma cruzi casein kinase, putative 0.034 0.3998 0.041
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0383 0.459 0.4576
Plasmodium vivax protein kinase Crk2 0.0383 0.459 1
Entamoeba histolytica casein kinase, putative 0.034 0.3998 0.3362
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0415 0.5023 0.1708
Plasmodium falciparum glycogen synthase kinase 3 0.0368 0.4385 0.6534
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0368 0.4385 0.437
Echinococcus granulosus casein kinase I alpha 0.034 0.3998 0.3983
Giardia lamblia Kinase, CMGC GSK 0.0368 0.4385 0.3773
Brugia malayi casein kinase 1, delta 0.034 0.3998 0.3983
Echinococcus multilocularis cyclin dependent kinase 0.0383 0.459 0.4576
Trichomonas vaginalis CMGC family protein kinase 0.0415 0.5023 1
Onchocerca volvulus 0.034 0.3998 0.3987
Plasmodium falciparum protein kinase 5 0.0383 0.459 1
Echinococcus multilocularis casein kinase I alpha 0.034 0.3998 0.3983
Echinococcus granulosus cyclin dependent kinase 1 0.0383 0.459 0.4576
Entamoeba histolytica protein kinase domain containing protein 0.0368 0.4385 0.379
Schistosoma mansoni serine/threonine protein kinase 0.034 0.3998 0.3998
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0415 0.5023 0.501
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0133 0.1151 0.1128
Trichomonas vaginalis CK1 family protein kinase 0.034 0.3998 0.7949
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.0958 0.0935
Trichomonas vaginalis CMGC family protein kinase 0.0368 0.4385 0.8723
Echinococcus granulosus casein kinase I alpha 0.034 0.3998 0.3983
Giardia lamblia Kinase, CMGC GSK 0.0368 0.4385 0.3773
Echinococcus multilocularis expressed conserved protein 0.0112 0.0859 0.0836
Loa Loa (eye worm) hypothetical protein 0.0121 0.0993 0.097
Loa Loa (eye worm) CK1/CK1/CK1-D protein kinase 0.034 0.3998 0.3983
Brugia malayi Protein kinase domain containing protein 0.0383 0.459 0.4576
Trypanosoma cruzi casein kinase, putative 0.034 0.3998 0.041
Entamoeba histolytica casein kinase 1, putative 0.034 0.3998 0.3362
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0368 0.4385 0.3773
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0383 0.459 0.4576
Trypanosoma cruzi casein kinase, delta isoform, putative 0.034 0.3998 0.041
Echinococcus granulosus casein kinase i 0.034 0.3998 0.3983
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0151 0.0126
Echinococcus granulosus cyclin dependent kinase 0.0383 0.459 0.4576
Brugia malayi casein kinase I 0.034 0.3998 0.3983
Echinococcus multilocularis cyclin dependent kinase 1 0.0383 0.459 0.4576
Entamoeba histolytica protein kinase, putative 0.0777 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3141 0.5
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0777 1 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0777 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0368 0.4385 0.379
Brugia malayi cell division control protein 2 homolog 0.0383 0.459 0.4576
Trichomonas vaginalis CK1 family protein kinase 0.034 0.3998 0.7949
Trypanosoma cruzi cdc2-related kinase 3 0.0383 0.459 0.1356
Schistosoma mansoni serine/threonine protein kinase 0.0415 0.5023 0.5023
Entamoeba histolytica cell division protein kinase 2, putative 0.0383 0.459 0.4017
Trypanosoma brucei cdc2-related kinase 1 0.0383 0.459 0.0986
Echinococcus granulosus cyclin dependent kinase 5 0.0383 0.459 0.4576
Echinococcus granulosus dual specificity 0.0415 0.5023 0.501
Trichomonas vaginalis CMGC family protein kinase 0.0415 0.5023 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0958 0.0935
Onchocerca volvulus 0.0368 0.4385 1
Entamoeba histolytica protein kinase, putative 0.0415 0.5023 0.4496
Echinococcus multilocularis casein kinase i 0.034 0.3998 0.3983
Echinococcus multilocularis protein kinase shaggy 0.0368 0.4385 0.437
Trypanosoma cruzi casein kinase, putative 0.034 0.3998 0.041
Echinococcus multilocularis dual specificity 0.0415 0.5023 0.501
Echinococcus multilocularis casein kinase I alpha 0.034 0.3998 0.3983
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0368 0.4385 0.0644
Echinococcus multilocularis protein dispatched 1 0.0058 0.0124 0.0099
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.034 0.3998 0.3983
Loa Loa (eye worm) hypothetical protein 0.006 0.0151 0.0126
Loa Loa (eye worm) nuclear hormone receptor 0.012 0.0974 0.0951
Entamoeba histolytica protein kinase domain containing protein 0.0777 1 1
Echinococcus granulosus casein kinase I delta 0.034 0.3998 0.3983
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0368 0.4385 0.437
Loa Loa (eye worm) hypothetical protein 0.0758 0.9744 0.9743
Trypanosoma cruzi cdc2-related kinase 1 0.0383 0.459 0.1356
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0777 1 1
Echinococcus multilocularis casein kinase I alpha 0.034 0.3998 0.3983
Entamoeba histolytica protein kinase, putative 0.0368 0.4385 0.379
Echinococcus multilocularis dual specificity 0.0777 1 1
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0415 0.5023 0.1708
Trichomonas vaginalis CMGC family protein kinase 0.0368 0.4385 0.8723
Entamoeba histolytica protein kinase, putative 0.0777 1 1
Giardia lamblia Kinase, CMGC CDK 0.0383 0.459 0.5775
Trypanosoma cruzi casein kinase, putative 0.034 0.3998 0.041
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.1659 0.1638
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0383 0.459 0.4576
Echinococcus granulosus protein kinase shaggy 0.0368 0.4385 0.437
Schistosoma mansoni serine/threonine protein kinase 0.0777 1 1
Trypanosoma cruzi cdc2-related kinase 3 0.0383 0.459 0.1356
Entamoeba histolytica cell division protein kinase 2, putative 0.0383 0.459 0.4017
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0415 0.5023 0.2048
Schistosoma mansoni serine/threonine protein kinase 0.0383 0.459 0.459
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0133 0.1151 0.1128
Loa Loa (eye worm) hypothetical protein 0.0119 0.0958 0.0935
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0383 0.459 0.0986
Trypanosoma brucei cdc2-related kinase 3 0.0383 0.459 0.0986
Giardia lamblia Kinase, CMGC CDK 0.0383 0.459 0.5775
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0151 0.0126
Entamoeba histolytica protein kinase domain containing protein 0.0415 0.5023 0.4496
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.034 0.3998 0.3983
Trichomonas vaginalis CMGC family protein kinase 0.0383 0.459 0.9133
Trypanosoma cruzi casein kinase, putative 0.034 0.3998 0.041
Schistosoma mansoni patched 1 0.0051 0.0025 0.0025
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0777 1 1
Echinococcus multilocularis casein kinase I delta 0.034 0.3998 0.3983
Trichomonas vaginalis CMGC family protein kinase 0.0383 0.459 0.9133
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0383 0.459 0.4576
Loa Loa (eye worm) hypothetical protein 0.0365 0.4333 0.4319
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0151 0.0126
Trypanosoma cruzi cdc2-related kinase 1 0.0383 0.459 0.1356
Trichomonas vaginalis CMGC family protein kinase 0.0415 0.5023 1
Trichomonas vaginalis CMGC family protein kinase 0.0415 0.5023 1
Trichomonas vaginalis CMGC family protein kinase 0.0415 0.5023 1
Echinococcus granulosus expressed conserved protein 0.0112 0.0859 0.0836
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0415 0.5023 1
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0958 0.0935
Echinococcus granulosus dual specificity 0.0415 0.5023 0.501
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0415 0.5023 0.501
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0368 0.4385 0.437
Brugia malayi intracellular kinase 0.0368 0.4385 0.437
Plasmodium vivax glycogen synthase kinase 3, putative 0.0368 0.4385 0.6534
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0368 0.4385 0.437
Schistosoma mansoni serine/threonine protein kinase 0.0383 0.459 0.459
Echinococcus multilocularis cyclin dependent kinase 5 0.0383 0.459 0.4576
Loa Loa (eye worm) hypothetical protein 0.0758 0.9744 0.9743
Echinococcus multilocularis casein kinase I delta 0.034 0.3998 0.3983
Giardia lamblia Kinase, CMGC DYRK 0.0415 0.5023 1
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.1659 0.1638
Trichomonas vaginalis CK1 family protein kinase 0.034 0.3998 0.7949
Loa Loa (eye worm) hypothetical protein 0.0062 0.0183 0.0158
Echinococcus granulosus dual specificity 0.0415 0.5023 0.501
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0777 1 1
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0368 0.4385 0.1028
Echinococcus granulosus casein kinase I alpha 0.034 0.3998 0.3983
Trypanosoma brucei protein kinase, putative 0.0368 0.4385 0.0644
Entamoeba histolytica hypothetical protein 0.0777 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0415 0.5023 1
Brugia malayi Steroid receptor seven-up type 2 0.0133 0.1151 0.1128
Echinococcus multilocularis dual specificity 0.0415 0.5023 0.501
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0368 0.4385 0.4385
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.0983 0.0983
Trichomonas vaginalis CMGC family protein kinase 0.0383 0.459 0.9133
Echinococcus multilocularis cyclin dependent kinase 1 0.0383 0.459 0.4576
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0383 0.459 0.5775
Schistosoma mansoni protein kinase 0.034 0.3998 0.3998

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.33065 uM PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 13.152 uM PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 85.365 uM PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.631 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
Potency (functional) 1.6511 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 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) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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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