Detailed information for compound 1416042

Basic information

Technical information
  • TDR Targets ID: 1416042
  • Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1- yl]-2,2-dichloroethanone
  • MW: 331.194 | Formula: C14H16Cl2N2O3
  • H donors: 0 H acceptors: 1 LogP: 2.19 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)Cc1ccc2c(c1)OCO2)C(Cl)Cl
  • InChi: 1S/C14H16Cl2N2O3/c15-13(16)14(19)18-5-3-17(4-6-18)8-10-1-2-11-12(7-10)21-9-20-11/h1-2,7,13H,3-6,8-9H2
  • InChiKey: IRLMPCZCMDGCCH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2-dichloro-ethanone
  • 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2,2-dichloroethanone
  • MLS001181418
  • SMR000503013
  • STK095695

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.5895 0.5895
Schistosoma mansoni hypothetical protein 0.0205 0.8994 1
Schistosoma mansoni hypothetical protein 0.0205 0.8994 1
Loa Loa (eye worm) hypothetical protein 0.0172 0.7314 0.7314
Trypanosoma brucei MATE efflux family protein, putative 0.0036 0.033 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.5895 0.5895
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.033 0.5
Leishmania major hypothetical protein, conserved 0.0036 0.033 0.5
Trypanosoma brucei membrane transporter protein, putative 0.0036 0.033 0.5
Echinococcus multilocularis multidrug and toxin extrusion protein 2 0.0036 0.033 0.0367
Loa Loa (eye worm) hypothetical protein 0.0224 1 1
Brugia malayi hypothetical protein 0.0139 0.5617 0.5617
Echinococcus granulosus multidrug and toxin extrusion protein 2 0.0036 0.033 0.0367
Echinococcus multilocularis jun protein 0.0177 0.7563 0.8408
Onchocerca volvulus 0.0139 0.5617 1
Trypanosoma brucei membrane transporter protein, putative 0.0036 0.033 0.5
Schistosoma mansoni multidrug resistance protein 0.0036 0.033 0.0367
Echinococcus granulosus geminin 0.0205 0.8994 1
Trypanosoma brucei membrane transporter protein, putative 0.0036 0.033 0.5
Brugia malayi bZIP transcription factor family protein 0.0177 0.7563 0.7563
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.033 0.5
Schistosoma mansoni hypothetical protein 0.0144 0.5866 0.6522
Leishmania major hypothetical protein, conserved 0.0036 0.033 0.5
Echinococcus granulosus jun protein 0.0177 0.7563 0.8408
Trypanosoma cruzi membrane transporter protein, putative 0.0036 0.033 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0177 0.7563 0.8408
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.033 0.5
Echinococcus multilocularis Multi antimicrobial extrusion protein MatE 0.0032 0.017 0.0189
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0177 0.7563 0.8408
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.033 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.033 0.5
Echinococcus multilocularis geminin 0.0205 0.8994 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.5895 0.5895
Schistosoma mansoni jun-related protein 0.0144 0.5866 0.6522

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0828 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) 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) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 11.2202 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) 12.9953 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) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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