Detailed information for compound 1237112

Basic information

Technical information
  • TDR Targets ID: 1237112
  • Name: 1-(3,4-dimethylphenyl)-3-methyl-6-pyridin-3-y l-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
  • MW: 382.382 | Formula: C21H17F3N4
  • H donors: 0 H acceptors: 3 LogP: 5.1 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1C)n1nc(c2c1nc(cc2C(F)(F)F)c1cccnc1)C
  • InChi: 1S/C21H17F3N4/c1-12-6-7-16(9-13(12)2)28-20-19(14(3)27-28)17(21(22,23)24)10-18(26-20)15-5-4-8-25-11-15/h4-11H,1-3H3
  • InChiKey: CTXBEQIAVIBSDV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(3,4-dimethylphenyl)-3-methyl-6-(3-pyridyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
  • D224-0076
  • NCGC00117171-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni BC026374 protein (S09 family) 0.0119 0.1116 0.1116
Loa Loa (eye worm) hypothetical protein 0.0119 0.1116 0.1116
Echinococcus multilocularis carboxylesterase 5A 0.0701 1 1
Echinococcus granulosus neuroligin 0.0119 0.1116 0.1116
Echinococcus multilocularis para nitrobenzyl esterase 0.0119 0.1116 0.1116
Echinococcus granulosus acetylcholinesterase 0.0701 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.1111 0.1111
Echinococcus multilocularis acetylcholinesterase 0.0701 1 1
Echinococcus multilocularis neuroligin 0.0119 0.1116 0.1116
Brugia malayi Carboxylesterase family protein 0.0701 1 1
Echinococcus granulosus acetylcholinesterase 0.0701 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0119 0.1116 0.1116
Loa Loa (eye worm) hypothetical protein 0.0119 0.1116 0.1116
Brugia malayi Carboxylesterase family protein 0.0119 0.1116 0.1116
Loa Loa (eye worm) carboxylesterase 0.0701 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.1111 0.1111
Brugia malayi Carboxylesterase family protein 0.0119 0.1116 0.1116
Echinococcus granulosus tumor protein p63 0.0408 0.5529 0.5529
Loa Loa (eye worm) hypothetical protein 0.0119 0.1116 0.1116
Schistosoma mansoni gliotactin 0.0119 0.1116 0.1116
Schistosoma mansoni acetylcholinesterase 0.0119 0.1116 0.1116
Brugia malayi hypothetical protein 0.0119 0.1116 0.1116
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0701 1 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.1116 0.1116
Loa Loa (eye worm) acetylcholinesterase 1 0.0701 1 1
Schistosoma mansoni microtubule-associated protein tau 0.0683 0.9722 0.9722
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0119 0.1116 0.5
Schistosoma mansoni cellular tumor antigen P53 0.006 0.022 0.022
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0119 0.1116 0.1116
Onchocerca volvulus 0.0119 0.1116 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0119 0.1116 0.5
Echinococcus granulosus microtubule associated protein 2 0.0683 0.9722 0.9722
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0119 0.1116 0.5
Loa Loa (eye worm) hypothetical protein 0.0701 1 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.1116 0.1116
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0119 0.1116 0.1116
Onchocerca volvulus 0.0119 0.1116 1
Brugia malayi Carboxylesterase family protein 0.0119 0.1116 0.1116
Echinococcus granulosus para nitrobenzyl esterase 0.0119 0.1116 0.1116
Echinococcus multilocularis tumor protein p63 0.0408 0.5529 0.5529
Loa Loa (eye worm) hypothetical protein 0.0701 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0119 0.1116 0.1116
Onchocerca volvulus 0.0119 0.1116 1
Brugia malayi Carboxylesterase family protein 0.0119 0.1116 0.1116
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0119 0.1116 0.1116
Echinococcus granulosus BC026374 protein S09 family 0.0119 0.1116 0.1116
Echinococcus multilocularis BC026374 protein (S09 family) 0.0119 0.1116 0.1116
Loa Loa (eye worm) carboxylesterase 0.0119 0.1116 0.1116
Mycobacterium ulcerans carboxylesterase, LipT 0.0119 0.1116 0.5
Loa Loa (eye worm) hypothetical protein 0.0119 0.1116 0.1116
Echinococcus multilocularis microtubule associated protein 2 0.0683 0.9722 0.9722
Loa Loa (eye worm) hypothetical protein 0.006 0.022 0.022
Echinococcus multilocularis acetylcholinesterase 0.0701 1 1
Onchocerca volvulus 0.0119 0.1116 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0119 0.1116 0.5
Loa Loa (eye worm) carboxylesterase 0.0119 0.1116 0.1116
Loa Loa (eye worm) hypothetical protein 0.0119 0.1116 0.1116
Onchocerca volvulus 0.0119 0.1116 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0119 0.1116 0.5
Brugia malayi MH2 domain containing protein 0.0118 0.1111 0.1111
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0119 0.1116 0.1116
Echinococcus granulosus carboxylesterase 5A 0.0701 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5012 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 (binding) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 89.1251 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

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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