Detailed information for compound 1419497

Basic information

Technical information
  • TDR Targets ID: 1419497
  • Name: 2,2-bis(4-methylphenyl)-N-prop-2-enylcyclopro pane-1-carboxamide
  • MW: 305.413 | Formula: C21H23NO
  • H donors: 1 H acceptors: 1 LogP: 4.43 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCNC(=O)C1CC1(c1ccc(cc1)C)c1ccc(cc1)C
  • InChi: 1S/C21H23NO/c1-4-13-22-20(23)19-14-21(19,17-9-5-15(2)6-10-17)18-11-7-16(3)8-12-18/h4-12,19H,1,13-14H2,2-3H3,(H,22,23)
  • InChiKey: IWMVOIOBRDCWPN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-allyl-2,2-bis(4-methylphenyl)cyclopropane-1-carboxamide
  • N-allyl-2,2-bis(4-methylphenyl)-1-cyclopropanecarboxamide
  • 2,2-bis(4-methylphenyl)-N-prop-2-enyl-cyclopropane-1-carboxamide
  • Oprea1_584016
  • MLS000974637
  • N-allyl-2,2-bis(4-methylphenyl)cyclopropanecarboxamide
  • SMR000496878
  • BIM-0044445.P001
  • CBMicro_044430

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.026 0.2365 0.2347
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0355 0.1501
Schistosoma mansoni hypothetical protein 0.0041 0.0163 0.0163
Brugia malayi GH02984p 0.026 0.2365 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0186 0.0163
Loa Loa (eye worm) hypothetical protein 0.0085 0.0609 0.2573
Brugia malayi Bromodomain containing protein 0.0046 0.0215 0.0703
Loa Loa (eye worm) hypothetical protein 0.0046 0.0215 0.0911
Echinococcus multilocularis sodium:glucose cotransporter 2 0.1019 1 1
Schistosoma mansoni high-affinity choline transporter 0.026 0.2365 0.2365
Echinococcus multilocularis high affinity choline transporter 1 0.026 0.2365 0.2347
Schistosoma mansoni sodium/solute symporter 0.026 0.2365 0.2365
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0138 0.1133 0.479
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0138 0.1133 0.1112
Echinococcus multilocularis geminin 0.0205 0.1808 0.1789
Schistosoma mansoni inositol transporter 0.1019 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.1133 0.1133
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0355 0.131
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0163 0.0482
Echinococcus multilocularis sodium:myo inositol cotransporter 0.1019 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0138 0.1133 0.1112
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0355 0.131
Echinococcus granulosus sodium:glucose cotransporter 2 0.1019 1 1
Echinococcus multilocularis solute carrier family 5 0.1019 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0475 0.0452
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.026 0.2365 0.2347
Onchocerca volvulus 0.026 0.2365 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0244 0.1033
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.026 0.2365 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1808 0.1808
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.1133 0.1133
Echinococcus granulosus geminin 0.0205 0.1808 0.1789
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0186 0.0163
Echinococcus granulosus high affinity choline transporter 1 0.026 0.2365 0.2347
Brugia malayi Sodium:solute symporter family protein 0.026 0.2365 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0163 0.0691
Loa Loa (eye worm) hypothetical protein 0.026 0.2365 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0138 0.1133 0.4673
Echinococcus granulosus sodium:myo inositol cotransporter 0.1019 1 1
Schistosoma mansoni inositol transporter 0.1019 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.1808 0.1808
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0475 0.0452
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0138 0.1133 0.1112
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0023 0.0023
Schistosoma mansoni bromodomain containing protein 0.0076 0.0518 0.0518
Brugia malayi Bromodomain containing protein 0.0091 0.0661 0.2631
Loa Loa (eye worm) hypothetical protein 0.0052 0.0267 0.1131
Loa Loa (eye worm) hypothetical protein 0.026 0.2365 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.1133 0.1133
Loa Loa (eye worm) hypothetical protein 0.006 0.0355 0.1501
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0138 0.1133 0.1112
Echinococcus granulosus solute carrier family 5 0.1019 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 4.6109 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (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) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 112.2018 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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