DECERNOTINIB

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Synonyms
Status
Molecule Category UNKNOWN
UNII MZK2GP0RHK
EPA CompTox DTXSID70241504

Structure

InChI Key ASUGUQWIHMTFJL-QGZVFWFLSA-N
Smiles CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F
InChI
InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19F3N6O
Molecular Weight 392.39
AlogP 3.28
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 95.59
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Bioactivity

Mechanism of Action Action Reference
Tyrosine-protein kinase JAK3 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 11-112 - 13 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 11-112 - 13 -
Assay Description Organism Bioactivity Reference
Inhibition of JAK1 (unknown origin) Homo sapiens 11.0 nM Inhibition of JAK1 (unknown origin) Homo sapiens 112.0 nM
Inhibition of JAK2 (unknown origin) Homo sapiens 619.0 nM Inhibition of JAK2 (unknown origin) Homo sapiens 13.0 nM
Inhibition of JAK3 (unknown origin) Homo sapiens 74.4 nM Inhibition of JAK3 (unknown origin) Homo sapiens 2.5 nM
Inhibition of JAK1/JAK3 in human whole blood assessed as inhibition of IL-15-induced STAT-5 phosphorylation preincubated for 45 mins followed by IL-15 addition measured after 15 mins by FACS analysis Homo sapiens 932.0 nM
Inhibition of JAK1 (unknown origin) using poly(Glu)4Tyr as substrate assessed as 33P incorporation after 20 mins by scintillation counting analysis in presence of radiolabelled ATP Homo sapiens 13.2 nM
Inhibition of JAK2 (unknown origin) using poly(Glu)4Tyr as substrate assessed as 33P incorporation after 20 mins by scintillation counting analysis in presence of radiolabelled ATP Homo sapiens 24.0 nM
Inhibition of JAK3 (unknown origin) using poly(Glu)4Tyr as substrate assessed as 33P incorporation after 20 mins by scintillation counting analysis in presence of radiolabelled ATP Homo sapiens 1.2 nM
Inhibition of JAK3 in mouse HT-2 clone A5E cells assessed as inhibition of interleukin-2-induced STAT-5 phosphorylation at Y694 preincubated for 1 hr followed by interleukin-2 induction measured after 15 mins by FACS analysis Mus musculus 50.0 nM
Inhibition of JAK1 (unknown origin) by cell-based assay Homo sapiens 50.0 nM
Inhibition of JAK1 (unknown origin) Homo sapiens 11.0 nM
Inhibition of JAK2 (unknown origin) Homo sapiens 13.0 nM
Inhibition of JAK3 (unknown origin) Homo sapiens 2.5 nM
Inhibition of Tyk2 (unknown origin) Homo sapiens 11.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 842.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 561.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 116.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 139.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 562.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 94.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 117.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 426.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 67.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 58.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 71.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 46.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 64.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 148.0 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 6.02 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -0.6695 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.0 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL3039513
DrugBank DB12566
FDA SRS MZK2GP0RHK
Guide to Pharmacology 8309
PDB VJK
PubChem 59422203
SureChEMBL SCHEMBL2630387
ZINC ZINC000096941867
CONTENTS