Detailed information for compound 1447254

Basic information

Technical information
  • TDR Targets ID: 1447254
  • Name: 1-(1-methylbenzimidazol-2-yl)-3-[(4-methylphe nyl)methyl]pyrrolidine-2,5-dione
  • MW: 333.384 | Formula: C20H19N3O2
  • H donors: 0 H acceptors: 3 LogP: 2.91 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)CC1CC(=O)N(C1=O)c1nc2c(n1C)cccc2
  • InChi: 1S/C20H19N3O2/c1-13-7-9-14(10-8-13)11-15-12-18(24)23(19(15)25)20-21-16-5-3-4-6-17(16)22(20)2/h3-10,15H,11-12H2,1-2H3
  • InChiKey: MIKXVEHAXPENMN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(1-methyl-2-benzimidazolyl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
  • 1-(1-methylbenzimidazol-2-yl)-3-(4-methylbenzyl)pyrrolidine-2,5-quinone
  • EU-0044064
  • Oprea1_812052
  • 1-(1-Methyl-1H-benzoimidazol-2-yl)-3-(4-methyl-benzyl)-pyrrolidine-2,5-dione
  • MLS000554720
  • SMR000146837
  • STOCK1S-51987
  • Oprea1_448441

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
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) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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 GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0219 0.1997 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0416 0.2082
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0219 0.1997 0.5
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0219 0.1997 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0416 0.2082
Brugia malayi Fatty acid desaturase family protein 0.0219 0.1997 0.2532
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0828 0.7885 0.5
Loa Loa (eye worm) fatty acid desaturase 0.0219 0.1997 0.2532
Mycobacterium ulcerans electron transfer protein FdxB 0.0219 0.1997 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0828 0.7885 0.7358
Loa Loa (eye worm) hypothetical protein 0.0219 0.1997 0.2532
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0219 0.1997 0.5
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0219 0.1997 0.5
Echinococcus granulosus Fatty acid desaturase type 1 0.0219 0.1997 1
Mycobacterium ulcerans hypothetical protein 0.0219 0.1997 0.5
Loa Loa (eye worm) FAT-3 protein 0.0219 0.1997 0.2532
Trypanosoma brucei fatty acid desaturase, putative 0.1047 1 1
Plasmodium falciparum stearoyl-CoA desaturase 0.0828 0.7885 0.5
Onchocerca volvulus 0.1047 1 1
Loa Loa (eye worm) acyl-CoA desaturase 0.0828 0.7885 1
Brugia malayi Delta5 fatty acid desaturase 0.0219 0.1997 0.2532
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0416 0.2082
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0219 0.1997 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0219 0.1997 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0828 0.7885 0.7358
Mycobacterium ulcerans hypothetical protein 0.0219 0.1997 0.5
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0219 0.1997 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0416 0.2082
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0219 0.1997 0.5
Brugia malayi acyl-CoA desaturase 0.0828 0.7885 1
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0219 0.1997 1
Onchocerca volvulus 0.1047 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0416 0.2082
Onchocerca volvulus 0.0219 0.1997 0.1997
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0416 0.2082
Brugia malayi Fatty acid desaturase family protein 0.0219 0.1997 0.2532
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0416 0.2082
Mycobacterium tuberculosis Probable conserved membrane protein 0.0219 0.1997 0.5
Loa Loa (eye worm) fatty acid desaturase 0.0219 0.1997 0.2532
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0219 0.1997 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0416 0.0527
Leishmania major fatty-acid desaturase, putative 0.1047 1 1
Trypanosoma cruzi fatty acid desaturase, putative 0.1047 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0416 0.0527
Schistosoma mansoni fatty acid desaturase 0.0219 0.1997 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 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) 10 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 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) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (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

No literature references available for this target.

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