Detailed information for compound 1484750

Basic information

Technical information
  • TDR Targets ID: 1484750
  • Name: N-[[3-(1,3-benzodioxol-5-yl)-1-(phenylmethyl) pyrazol-4-yl]methyl]-2-imidazol-1-yl-N-methyl ethanamine
  • MW: 415.488 | Formula: C24H25N5O2
  • H donors: 0 H acceptors: 2 LogP: 2.86 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1)CCn1cncc1
  • InChi: 1S/C24H25N5O2/c1-27(11-12-28-10-9-25-17-28)15-21-16-29(14-19-5-3-2-4-6-19)26-24(21)20-7-8-22-23(13-20)31-18-30-22/h2-10,13,16-17H,11-12,14-15,18H2,1H3
  • InChiKey: ANZIANVEQACQCX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[3-(1,3-benzodioxol-5-yl)-1-(phenylmethyl)pyrazol-4-yl]methyl]-2-imidazol-1-yl-N-methyl-ethanamine
  • N-[[3-(1,3-benzodioxol-5-yl)-1-(phenylmethyl)-4-pyrazolyl]methyl]-2-(1-imidazolyl)-N-methylethanamine
  • [3-(1,3-benzodioxol-5-yl)-1-(benzyl)pyrazol-4-yl]methyl-(2-imidazol-1-ylethyl)-methyl-amine
  • MLS000773015
  • N-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-2-(1H-imidazol-1-yl)-N-methylethanamine
  • SMR000318694

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) hypothetical protein 0.07 0.4806 0.4339
Loa Loa (eye worm) hypothetical protein 0.1109 0.9713 1
Toxoplasma gondii kringle domain-containing protein 0.0889 0.7081 0.5
Loa Loa (eye worm) hypothetical protein 0.1109 0.9713 1
Brugia malayi Protein kinase domain containing protein 0.0889 0.7081 0.6963
Brugia malayi Muscle positioning protein 4 0.0747 0.5375 0.4995
Brugia malayi Trypsin family protein 0.1109 0.9713 1
Leishmania major hypothetical protein, conserved 0.0889 0.7081 0.5
Loa Loa (eye worm) DOMON domain-containing protein 0.07 0.4806 0.4339
Onchocerca volvulus 0.0889 0.7081 0.4635
Loa Loa (eye worm) TK/ROR protein kinase 0.0889 0.7081 0.6963
Brugia malayi Kringle domain containing protein 0.0889 0.7081 0.6963
Echinococcus multilocularis tissue type plasminogen activator 0.0889 0.7081 1
Echinococcus granulosus tissue type plasminogen activator 0.0889 0.7081 1
Trypanosoma cruzi hypothetical protein, conserved 0.0889 0.7081 0.5
Onchocerca volvulus 0.0817 0.6211 0.2864
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1109 0.9713 0.9713
Onchocerca volvulus 0.1109 0.9713 1
Loa Loa (eye worm) hypothetical protein 0.0747 0.5375 0.4995
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0889 0.7081 0.5
Schistosoma mansoni hypothetical protein 0.0889 0.7081 0.7081
Onchocerca volvulus 0.0747 0.5375 0.1159
Brugia malayi SEA domain containing protein 0.07 0.4806 0.4339
Plasmodium falciparum cysteine repeat modular protein 1 0.0889 0.7081 0.5
Schistosoma mansoni hypothetical protein 0.07 0.4806 0.4806
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0386 0.1046 0.1046
Loa Loa (eye worm) hypothetical protein 0.0889 0.7081 0.6963

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.3323 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) 6.5733 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) 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 Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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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