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Compound Detail

CHEMBL4083094

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C=CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4083094
Phase Preclinical
Structure Type MOL
InChI Key FNXSSGUJRSBRDD-YPMHNXCESA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
1.82
ALogP
4
HBA
1
HBD
65.1
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21N5O
MW 299.38
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.59

Activity Summary

IC50 8 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.12 6.838 75.0 5
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 6.56 6.28 274.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.69 5.69 2030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 75.0 nM 7.12 Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (78... 28139931
Tyrosine-protein kinase JAK3 IC50 = 75.0 nM 7.12 Inhibition of JAK3 (unknown origin) 34962782
Tyrosine-protein kinase JAK3 IC50 = 75.2 nM 7.12 JAK Caliper Enzyme Assay: Test article was solubilized in dimethyl sulfoxide (DM... -
Tyrosine-protein kinase JAK3 IC50 = 75.2 nM 7.12 Caliper Enzyme Assay (4 uM ATP): JAK Caliper Enzyme Assay at 4 μM: Test article ... -
Tyrosine-protein kinase JAK1 IC50 = 274.0 nM 6.56 Inhibition of recombinant human GST-tagged cytoplasmic JAK1 catalytic domain (86... 28139931
Tyrosine-protein kinase JAK1 IC50 = 988.0 nM 6.0 Inhibition of recombinant human GST-tagged cytoplasmic JAK1 catalytic domain (86... 28139931
Tyrosine-protein kinase JAK3 IC50 = 1930.0 nM 5.71 Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (78... 28139931
Tyrosine-protein kinase JAK2 IC50 = 2030.0 nM 5.69 Inhibition of recombinant human GST-tagged cytoplasmic JAK2 catalytic domain (80... 28139931

Literature References

PubMed DOI Target Context # Activities
28139931 10.1021/acs.jmedchem.6b01694 Tyrosine-protein kinase JAK3 4
28139931 10.1021/acs.jmedchem.6b01694 Tyrosine-protein kinase JAK1 2
28139931 10.1021/acs.jmedchem.6b01694 Non-receptor tyrosine-protein kinase TYK2 1
28139931 10.1021/acs.jmedchem.6b01694 Tyrosine-protein kinase JAK2 1
34962782 10.1021/acs.jmedchem.1c01719 Tyrosine-protein kinase JAK3 1

Data from ChEMBL 36 via Core Engine