Detailed information for compound 1537522

Basic information

Technical information
  • TDR Targets ID: 1537522
  • Name: N-(4-fluorophenyl)-2-[4-[(E)-3-(4-fluoropheny l)prop-2-enoyl]-1-methylpiperazin-1-ium-1-yl] acetamide chloride
  • MW: 435.895 | Formula: C22H24ClF2N3O2
  • H donors: 1 H acceptors: 2 LogP: 3.54 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)/C=C/C(=O)N1CC[N+](CC1)(C)CC(=O)Nc1ccc(cc1)F.[Cl-]
  • InChi: 1S/C22H23F2N3O2.ClH/c1-27(16-21(28)25-20-9-7-19(24)8-10-20)14-12-26(13-15-27)22(29)11-4-17-2-5-18(23)6-3-17;/h2-11H,12-16H2,1H3;1H/b11-4+;
  • InChiKey: XBSUCNRAFWIMKL-SODSUQDMSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-fluorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1-methyl-piperazin-1-ium-1-yl]acetamide chloride
  • N-(4-fluorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-1-oxoprop-2-enyl]-1-methyl-1-piperazin-1-iumyl]acetamide chloride
  • N-(4-fluorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)acryloyl]-1-methyl-piperazin-1-ium-1-yl]acetamide chloride
  • N-(4-fluorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1-methyl-piperazin-1-ium-1-yl]ethanamide chloride
  • MLS001004741
  • SMR000348297
  • T0503-9539

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Chlamydia trachomatis sulfite reductase 0.0094 0.1437 0.5
Brugia malayi FAD binding domain containing protein 0.0153 0.5968 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0153 0.5968 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0153 0.5968 0.5292
Brugia malayi flavodoxin family protein 0.0153 0.5968 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0153 0.5968 0.5
Giardia lamblia Hypothetical protein 0.0135 0.4621 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0153 0.5968 0.5292
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0153 0.5968 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0153 0.5968 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0077 0.009 0.009
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0153 0.5968 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0153 0.5968 0.5
Trypanosoma cruzi p450 reductase, putative 0.0153 0.5968 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0153 0.5968 0.5292
Schistosoma mansoni hypothetical protein 0.0205 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0135 0.4621 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0094 0.1437 0.1437
Schistosoma mansoni hypothetical protein 0.0205 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0153 0.5968 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0076 0 0.5
Echinococcus multilocularis geminin 0.0205 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0153 0.5968 0.5292
Schistosoma mansoni cytochrome P450 reductase 0.0153 0.5968 0.5968
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0153 0.5968 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0153 0.5968 0.5
Leishmania major p450 reductase, putative 0.0153 0.5968 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0153 0.5968 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0153 0.5968 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.5968 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0076 0 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0153 0.5968 1
Trichomonas vaginalis sulfite reductase, putative 0.0153 0.5968 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 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) 7.3753 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) 18.3564 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) 18.526 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) 79.4328 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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