Detailed information for compound 844896

Basic information

Technical information
  • TDR Targets ID: 844896
  • Name: 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiaz ol-2-yl]-N-[(4-ethylphenyl)methyl]piperidine- 4-carboxamide
  • MW: 423.574 | Formula: C23H29N5OS
  • H donors: 1 H acceptors: 3 LogP: 4.42 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc(cc1)CNC(=O)C1CCN(CC1)c1nnc(s1)n1c(C)ccc1C
  • InChi: 1S/C23H29N5OS/c1-4-18-7-9-19(10-8-18)15-24-21(29)20-11-13-27(14-12-20)22-25-26-23(30-22)28-16(2)5-6-17(28)3/h5-10,20H,4,11-15H2,1-3H3,(H,24,29)
  • InChiKey: BQXRSLZHMBEOIW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[5-(2,5-dimethyl-1-pyrrolyl)-1,3,4-thiadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-4-piperidinecarboxamide
  • 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(4-ethylbenzyl)isonipecotamide
  • C857-1996
  • NCGC00113874-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens galactosylceramidase No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2226 0.0883 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2226 0.0883 0.4245
Echinococcus multilocularis carbonic anhydrase II 0.2226 0.0883 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2226 0.0883 1
Leishmania major carbonic anhydrase family protein, putative 0.4123 0.2081 1
Trichomonas vaginalis conserved hypothetical protein 1.6666 1 0.5
Trichomonas vaginalis conserved hypothetical protein 1.6666 1 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2226 0.0883 0.5
Plasmodium falciparum carbonic anhydrase 0.0826 0 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.2226 0.0883 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2226 0.0883 0.5
Toxoplasma gondii hypothetical protein 0.0826 0 0.5
Entamoeba histolytica carbonic anhydrase, putative 0.4123 0.2081 0.5
Echinococcus granulosus carbonic anhydrase II 0.2226 0.0883 1
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.5707 0.3081 0.3016
Onchocerca volvulus Putative sulfate transporter 0.3037 0.1396 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase 1.4467 0.8612 1
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.3508 0.1693 0.1263
Trypanosoma brucei carbonic anhydrase-like protein 0.2226 0.0883 0.5
Schistosoma mansoni carbonic anhydrase 0.4123 0.2081 1
Onchocerca volvulus 0.3037 0.1396 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2226 0.0883 0.4245
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2226 0.0883 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.4123 0.2081 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5623 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) = 0.631 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
Potency (functional) 15.8489 uM PubChem BioAssay. A Novel Cell-Based Assay to Identify Small Molecules for B -Galactocerebrosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.