Detailed information for compound 839561

Basic information

Technical information
  • TDR Targets ID: 839561
  • Name: 1-(2-methylprop-2-enyl)-3-(thiiran-2-ylmethyl )benzimidazol-2-one
  • MW: 260.355 | Formula: C14H16N2OS
  • H donors: 0 H acceptors: 1 LogP: 2.68 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=C)Cn1c(=O)n(c2c1cccc2)CC1CS1
  • InChi: 1S/C14H16N2OS/c1-10(2)7-15-12-5-3-4-6-13(12)16(14(15)17)8-11-9-18-11/h3-6,11H,1,7-9H2,2H3
  • InChiKey: NCQMCGGQSOSXGZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2-methylprop-2-enyl)-3-(2-thiiranylmethyl)-2-benzimidazolone
  • CBMicro_020504
  • 1-(2-methyl-2-propen-1-yl)-3-(2-thiiranylmethyl)-1,3-dihydro-2H-benzimidazol-2-one
  • MLS000576502
  • BIM-0020738.P001
  • SMR000185886

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
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_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
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
Toxoplasma gondii PAN domain-containing protein 0.059 0.0416 0.1534
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.3206 1 1
Loa Loa (eye worm) hypothetical protein 0.3206 1 1
Echinococcus multilocularis laminin 0.1217 0.271 1
Loa Loa (eye worm) hypothetical protein 0.1217 0.271 0.271
Loa Loa (eye worm) hypothetical protein 0.1217 0.271 0.271
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.3206 1 1
Loa Loa (eye worm) hypothetical protein 0.1217 0.271 0.271
Toxoplasma gondii PAN domain-containing protein 0.059 0.0416 0.1534
Echinococcus multilocularis Tolloid protein 1 0.1217 0.271 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.1217 0.271 1
Loa Loa (eye worm) hypothetical protein 0.1217 0.271 0.271
Onchocerca volvulus 0.2732 0.8264 0.8264
Loa Loa (eye worm) hypothetical protein 0.1217 0.271 0.271
Onchocerca volvulus Arrow homolog 0.1217 0.271 0.271
Giardia lamblia High cysteine protein 0.0477 0 0.5
Echinococcus granulosus laminin 0.1217 0.271 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.1217 0.271 0.271
Schistosoma mansoni egf-like domain protein 0.1217 0.271 0.271
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.1217 0.271 0.271
Brugia malayi Calcium binding EGF domain containing protein 0.1217 0.271 0.271
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.1217 0.271 0.271
Loa Loa (eye worm) bone morphogenetic protein 1b 0.1217 0.271 0.271
Echinococcus multilocularis fibrillin 1 0.1217 0.271 1
Onchocerca volvulus 0.3206 1 1
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.1217 0.271 0.271
Echinococcus granulosus Tolloid protein 1 0.1217 0.271 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.1217 0.271 1
Brugia malayi Fibulin-1 precursor 0.1217 0.271 0.271
Loa Loa (eye worm) hypothetical protein 0.3206 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5929 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) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 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) 10.4179 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) 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
Homo sapiens ChEMBL23
Plasmodium falciparum 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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