Detailed information for compound 284650

Basic information

Technical information
  • TDR Targets ID: 284650
  • Name: 5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]py razolo[3,4-b]pyridin-3-yl]pyrimidin-4-amine
  • MW: 360.388 | Formula: C20H17FN6
  • H donors: 1 H acceptors: 4 LogP: 3.07 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccccc1Cn1nc(c2c1nccc2)c1ncc(c(n1)N)C1CC1
  • InChi: 1S/C20H17FN6/c21-16-6-2-1-4-13(16)11-27-20-14(5-3-9-23-20)17(26-27)19-24-10-15(12-7-8-12)18(22)25-19/h1-6,9-10,12H,7-8,11H2,(H2,22,24,25)
  • InChiKey: ATOAHNRJAXSBOR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]-3-pyrazolo[3,4-b]pyridinyl]-4-pyrimidinamine
  • [5-cyclopropyl-2-[1-(2-fluorobenzyl)pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]amine
  • 3-(4-Amino-5-cyclopropylpyrimidine-2-yl)-1-(2-fluorobenzyl)-1H-pyrazolo(3,4-b)pyridine
  • 5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine
  • 5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]-3-pyrazolo[5,4-b]pyridinyl]-4-pyrimidinamine
  • [5-cyclopropyl-2-[1-(2-fluorobenzyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]amine
  • 3-(4-Amino-5-cyclopropylpyrimidin-2-yl)-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridine
  • 5-Cyclopropyl-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-ylamine
  • BAY 41-2272
  • NCGC00165759-01
  • B8810_SIGMA

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma 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
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0251 0.2046 1
Schistosoma mansoni thyroid hormone receptor 0.0174 0.0663 0.3241
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0692 1 1
Brugia malayi Hemopexin family protein 0.0238 0.1815 0.2186
Schistosoma mansoni thyroid hormone receptor 0.0174 0.0663 0.3241
Onchocerca volvulus Matrix metalloproteinase homolog 0.0372 0.4229 0.7113
Trypanosoma cruzi Peptide deformylase 2, putative 0.0175 0.0695 0.5
Toxoplasma gondii hypothetical protein 0.046 0.5814 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0175 0.0695 0.5
Echinococcus granulosus adam 17 protease 0.026 0.2218 0.1256
Loa Loa (eye worm) matrixin family protein 0.0372 0.4229 0.5946
Chlamydia trachomatis peptide deformylase 0.046 0.5814 0.5
Leishmania major polypeptide deformylase-like protein, putative 0.0175 0.0695 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.046 0.5814 1
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0212 0.136 0.6648
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0175 0.0695 0.5
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.046 0.5814 1
Schistosoma mansoni hypothetical protein 0.0238 0.1815 0.8873
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0198 0.11 0.0468
Plasmodium falciparum peptide deformylase 0.046 0.5814 0.5
Trypanosoma brucei Polypeptide deformylase 1 0.0175 0.0695 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.046 0.5814 0.5
Mycobacterium ulcerans peptide deformylase 0.046 0.5814 1
Loa Loa (eye worm) hypothetical protein 0.0511 0.6736 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.2046 0.2413
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0204 0.1212 0.114
Loa Loa (eye worm) hypothetical protein 0.0204 0.1212 0.1064
Trypanosoma brucei Peptide deformylase 2 0.0175 0.0695 0.5
Treponema pallidum polypeptide deformylase (def) 0.046 0.5814 0.5
Onchocerca volvulus Matrilysin homolog 0.0455 0.5721 1
Brugia malayi Matrixin family protein 0.0488 0.6325 1
Echinococcus multilocularis adam 17 protease 0.0212 0.136 0.0746
Loa Loa (eye worm) matrixin family protein 0.0488 0.6325 0.9335
Plasmodium vivax peptide deformylase, putative 0.046 0.5814 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0175 0.0695 0.5
Onchocerca volvulus 0.0238 0.1815 0.2441

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 304 uM Ability to inhibit maximum constriction of phenylephrine-treated preconstricted (3x10 -8 g/mL) rabbit aortic rings ChEMBL. 11277519
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (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) = 12.5893 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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

1 literature reference was collected for this gene.

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