Detailed information for compound 1400322

Basic information

Technical information
  • TDR Targets ID: 1400322
  • Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3,6-dimethyl -1-phenylpyrazolo[5,4-b]pyridine-4-carboxamid e
  • MW: 430.499 | Formula: C25H26N4O3
  • H donors: 1 H acceptors: 3 LogP: 4.47 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)CCNC(=O)c1cc(C)nc2c1c(C)nn2c1ccccc1
  • InChi: 1S/C25H26N4O3/c1-16-14-20(23-17(2)28-29(24(23)27-16)19-8-6-5-7-9-19)25(30)26-13-12-18-10-11-21(31-3)22(15-18)32-4/h5-11,14-15H,12-13H2,1-4H3,(H,26,30)
  • InChiKey: XBDFDIKYUYOWMP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(3,4-dimethoxyphenyl)ethyl]-3,6-dimethyl-1-phenyl-pyrazolo[5,4-b]pyridine-4-carboxamide
  • N-[2-(3,4-dimethoxyphenyl)ethyl]-3,6-dimethyl-1-phenyl-4-pyrazolo[5,4-b]pyridinecarboxamide
  • E981-0653
  • NCGC00127638-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1237 0.5
Schistosoma mansoni divalent metal transporter DMT1B 0.0117 0.3987 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1237 0.3104
Brugia malayi NRAMP-like transporter K11G12.4 0.0117 0.3987 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1237 0.3104
Plasmodium vivax metal transporter, putative 0.0117 0.3987 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1237 0.3104
Mycobacterium tuberculosis Divalent cation-transport integral membrane protein MntH (BRAMP) (MRAMP) 0.0072 0.2316 0.1231
Onchocerca volvulus 0.0043 0.1237 0.3104
Mycobacterium ulcerans manganese transport protein MntH 0.0117 0.3987 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1237 0.3104
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1237 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1237 0.3104
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1237 0.5
Onchocerca volvulus Protein Malvolio homolog 0.0117 0.3987 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1237 0.5
Loa Loa (eye worm) beta-lactamase 0.0043 0.1237 0.3104
Echinococcus granulosus divalent metal transporter DMT1B 0.0117 0.3987 1
Schistosoma mansoni divalent metal transporter DMT1B 0.0117 0.3987 1
Brugia malayi beta-lactamase family protein 0.0043 0.1237 0.3104
Mycobacterium leprae DIVALENT CATION-TRANSPORT INTEGRAL MEMBRANE PROTEIN MNTH (BRAMP) (MRAMP) 0.0072 0.2316 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1237 0.3104
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1237 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1237 0.5
Echinococcus multilocularis divalent metal transporter DMT1B 0.0117 0.3987 1
Leishmania major hypothetical protein, conserved 0.0043 0.1237 0.5
Mycobacterium ulcerans divalent cation-transport integral membrane protein 0.0045 0.1282 0.0164
Toxoplasma gondii divalent metal transporter, putative 0.0117 0.3987 1
Mycobacterium leprae possible membrane transport protein 0.0045 0.1282 0.0417
Loa Loa (eye worm) hypothetical protein 0.0043 0.1237 0.3104
Onchocerca volvulus 0.0043 0.1237 0.3104
Loa Loa (eye worm) hypothetical protein 0.0117 0.3987 1
Onchocerca volvulus 0.0043 0.1237 0.3104
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1237 0.3104
Mycobacterium ulcerans divalent cation-transport integral membrane protein 0.0045 0.1282 0.0164
Brugia malayi beta-lactamase 0.0043 0.1237 0.3104
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1237 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1237 0.3104
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1237 0.3104
Loa Loa (eye worm) hypothetical protein 0.0117 0.3987 1
Trichomonas vaginalis esterase, putative 0.0043 0.1237 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1237 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1237 0.3104
Brugia malayi beta-lactamase family protein 0.0043 0.1237 0.3104
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1237 0.3104
Plasmodium falciparum transporter, putative 0.0117 0.3987 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 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 (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] 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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