Detailed information for compound 348529

Basic information

Technical information
  • TDR Targets ID: 348529
  • Name: 3-[5-(3-amino-3-methylbutyl)-2-methoxyphenyl] -N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-b]pyr idin-6-amine
  • MW: 437.485 | Formula: C24H25F2N5O
  • H donors: 3 H acceptors: 2 LogP: 4.82 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1c1[nH]nc2c1ccc(n2)Nc1ccc(cc1F)F)CCC(N)(C)C
  • InChi: 1S/C24H25F2N5O/c1-24(2,27)11-10-14-4-8-20(32-3)17(12-14)22-16-6-9-21(29-23(16)31-30-22)28-19-7-5-15(25)13-18(19)26/h4-9,12-13H,10-11,27H2,1-3H3,(H2,28,29,30,31)
  • InChiKey: IVOOSKDWDVMHTN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[5-(3-amino-3-methyl-butyl)-2-methoxy-phenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-amine
  • 3-[5-(3-azanyl-3-methyl-butyl)-2-methoxy-phenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-amine
  • [3-[5-(3-amino-3-methyl-butyl)-2-methoxy-phenyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus mitogen-activated protein kinase 14 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Brugia malayi P38 map kinase family protein 2 Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma congolense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma japonicum ko:K04441 p38 MAP kinase, putative Get druggable targets OG5_128610 All targets in OG5_128610
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania mexicana mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania braziliensis mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei gambiense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania infantum mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania donovani mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 14 360 aa 336 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0163 0.9126 1
Mycobacterium ulcerans thymidylate synthase 0.0116 0.5134 1
Onchocerca volvulus 0.0116 0.5134 0.5
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.8209 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0116 0.5134 1
Brugia malayi Cytochrome P450 family protein 0.0082 0.2285 0.2285
Trypanosoma cruzi cytochrome P450, putative 0.0082 0.2285 0.2503
Brugia malayi thymidylate synthase 0.0116 0.5134 0.5134
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0152 0.8209 0.7678
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.8209 0.8994
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0163 0.9126 1
Loa Loa (eye worm) thymidylate synthase 0.0116 0.5134 0.3693
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0116 0.5134 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0055 0 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0163 0.9126 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0082 0.2285 0.2503
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.8209 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0163 0.9126 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0163 0.9126 0.5
Echinococcus granulosus mitogen activated protein kinase 14 0.0152 0.8209 1
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0152 0.8209 0.8659
Echinococcus granulosus mitogen activated protein kinase 11 0.0152 0.8209 1
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0152 0.8209 0.8659
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.8209 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0116 0.5134 0.5
Brugia malayi Cytochrome P450 family protein 0.0082 0.2285 0.2285
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.8209 0.8994
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.8209 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0163 0.9126 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0173 1 1
Brugia malayi P38 map kinase family protein 2 0.0152 0.8209 0.8209

Activities

Activity type Activity value Assay description Source Reference
Cmax (ADMET) = 11 nM Cmax in rat adminstered at 1 mg/kg, po ChEMBL. 16249085
F (ADMET) = 20 % Oral bioavailability in rat ChEMBL. 16249085
IC50 (binding) = 33 nM Inhibitory activity against murine p38alpha MAPK ChEMBL. 16249085
IC50 (binding) = 33 nM Inhibitory activity against murine p38alpha MAPK ChEMBL. 16249085
Inhibition (functional) 0 Inhibition of collagen-induced arthritis in rat at 10 mg/kg, po ChEMBL. 16249085
Inhibition (functional) = 9 % Inhibition of adjuvant-induced arthritis in rat at 25 mg/kg, po ChEMBL. 16249085
Inhibition (functional) = 78 % Inhibition of LPS-induced TNFalpha release in mouse at 20 mg/kg, po ChEMBL. 16249085
Inhibition (functional) = 78 % Inhibition of LPS-induced TNFalpha release in mouse at 20 mg/kg, po ChEMBL. 16249085

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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