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Compound Detail

CHEMBL4062946

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C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4062946
Phase Preclinical
Structure Type MOL
InChI Key HYXRTRZBBNXEJX-SNVBAGLBSA-N
2
Targets
9
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
1.55
ALogP
4
HBA
2
HBD
73.9
PSA (Ų)
0.83
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 C14H17N5O
MW 271.32
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.97

Activity Summary

IC50 9 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 9.15 7.8013 0.7 8
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 5.85 5.85 1400.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 5.533 hr Homo sapiens
T1/2 1.633 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 0.7 nM 9.15 Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (78... 28139931
Tyrosine-protein kinase JAK3 IC50 = 0.7 nM 9.15 JAK Caliper Enzyme Assay: Test article was solubilized in dimethyl sulfoxide (DM... -
Tyrosine-protein kinase JAK3 IC50 = 0.7 nM 9.15 Caliper Enzyme Assay (4 uM ATP): JAK Caliper Enzyme Assay at 4 μM: Test article ... -
Tyrosine-protein kinase JAK3 IC50 = 56.0 nM 7.25 Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (78... 28139931
Tyrosine-protein kinase JAK3 IC50 = 56.8 nM 7.25 JAK Caliper Enzyme Assay: Test article was solubilized in dimethyl sulfoxide (DM... -
Tyrosine-protein kinase JAK3 IC50 = 56.8 nM 7.25 Caliper Enzyme Assay (4 mM ATP): JAK Caliper Enzyme Assay at 1 mM ATP: Test arti... -
Tyrosine-protein kinase JAK3 IC50 = 107.0 nM 6.97 Inhibition of JAK3 in human PBMC assessed as inhibition of IL-15 induced STAT5 p... 28139931
Tyrosine-protein kinase JAK3 IC50 = 580.0 nM 6.24 Inhibition of JAK3 in human whole blood assessed as inhibition of IL-15 induced ... 28139931
Tyrosine-protein kinase JAK1 IC50 = 1400.0 nM 5.85 Inhibition of recombinant human GST-tagged cytoplasmic JAK1 catalytic domain (86... 28139931

Literature References

PubMed DOI Target Context # Activities
28139931 10.1021/acs.jmedchem.6b01694 Tyrosine-protein kinase JAK3 5
28139931 10.1021/acs.jmedchem.6b01694 Tyrosine-protein kinase JAK1 2
28139931 10.1021/acs.jmedchem.6b01694 Liver 2
28139931 10.1021/acs.jmedchem.6b01694 Blood 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
28139931 10.1021/acs.jmedchem.6b01694 MDCKII-LE 1

Data from ChEMBL 36 via Core Engine