Detailed information for compound 1516909

Basic information

Technical information
  • TDR Targets ID: 1516909
  • Name: 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]- N-[1-(2-methoxyphenyl)ethyl]-4-oxobutanamide
  • MW: 494.004 | Formula: C23H28ClN3O5S
  • H donors: 1 H acceptors: 4 LogP: 2.02 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1C(NC(=O)CCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl)C
  • InChi: 1S/C23H28ClN3O5S/c1-17(20-5-3-4-6-21(20)32-2)25-22(28)11-12-23(29)26-13-15-27(16-14-26)33(30,31)19-9-7-18(24)8-10-19/h3-10,17H,11-16H2,1-2H3,(H,25,28)
  • InChiKey: ROBGSHWIQJKUCK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]-4-oxo-butanamide
  • 4-[4-(4-chlorophenyl)sulfonyl-1-piperazinyl]-N-[1-(2-methoxyphenyl)ethyl]-4-oxobutanamide
  • 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-keto-N-[1-(2-methoxyphenyl)ethyl]butyramide
  • T5358118

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 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) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Cytochrome P450 family protein 0.0097 0.5071 0.4592
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0053 0.0886 0.5
Leishmania major cytochrome p450-like protein 0.0097 0.5071 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0053 0.0886 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0053 0.0886 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0097 0.5071 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0053 0.0886 0.5
Loa Loa (eye worm) CYP4Cod1 0.0097 0.5071 0.5071
Brugia malayi MH2 domain containing protein 0.0144 0.9548 0.9504
Mycobacterium leprae Conserved hypothetical protein 0.0053 0.0886 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.9548 0.9548
Toxoplasma gondii cytochrome p450 superfamily protein 0.0053 0.0886 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0053 0.0886 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0053 0.0886 0.5
Schistosoma mansoni cytochrome P450 0.0053 0.0886 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0097 0.5071 0.5071
Loa Loa (eye worm) cytochrome P450 family protein 0.0097 0.5071 0.5071
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0053 0.0886 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0053 0.0886 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0053 0.0886 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0053 0.0886 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.9548 0.9548
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0053 0.0886 0.5
Loa Loa (eye worm) cytochrome P450 0.0053 0.0886 0.0886
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0053 0.0886 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0097 0.5071 1
Brugia malayi Cytochrome P450 family protein 0.0097 0.5071 0.4592
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0053 0.0886 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0053 0.0886 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0097 0.5071 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0053 0.0886 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0053 0.0886 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0053 0.0886 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0053 0.0886 0.5
Mycobacterium leprae putative cytochrome p450 0.0053 0.0886 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0053 0.0886 0.5
Trypanosoma brucei cytochrome P450, putative 0.0097 0.5071 1
Echinococcus multilocularis 0.0053 0.0886 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0053 0.0886 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0053 0.0886 0.5
Schistosoma mansoni hypothetical protein 0.0053 0.0886 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.1254 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) 22.3872 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 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) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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) 35.4813 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

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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