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Compound Detail

CHEMBL4074183

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C=CC(=O)N1C[C@@H](C)C[C@@H](Nc2ncnc3[nH]ccc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4074183
Phase Preclinical
Structure Type MOL
InChI Key TVXJKTOQQYIZSA-WDEREUQCSA-N
1
Targets
9
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
1.79
ALogP
4
HBA
2
HBD
73.9
PSA (Ų)
0.84
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 C15H19N5O
MW 285.35
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.76

Activity Summary

IC50 9 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 9.3 8.0311 0.5 9

Pharmacokinetic Data

Parameter Value Units Species
T1/2 4.167 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 0.5 nM 9.3 JAK Caliper Enzyme Assay: Test article was solubilized in dimethyl sulfoxide (DM... -
Tyrosine-protein kinase JAK3 IC50 = 0.5 nM 9.3 Caliper Enzyme Assay (4 uM ATP): JAK Caliper Enzyme Assay at 4 μM: Test article ... -
Tyrosine-protein kinase JAK3 IC50 = 1.2 nM 8.92 JAK Caliper Enzyme Assay: Test article was solubilized in dimethyl sulfoxide (DM... -
Tyrosine-protein kinase JAK3 IC50 = 1.2 nM 8.92 Caliper Enzyme Assay (4 uM ATP): JAK Caliper Enzyme Assay at 4 μM: Test article ... -
Tyrosine-protein kinase JAK3 IC50 = 60.0 nM 7.22 Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (78... 28139931
Tyrosine-protein kinase JAK3 IC50 = 60.5 nM 7.22 JAK Caliper Enzyme Assay: Test article was solubilized in dimethyl sulfoxide (DM... -
Tyrosine-protein kinase JAK3 IC50 = 60.5 nM 7.22 Caliper Enzyme Assay (4 mM ATP): JAK Caliper Enzyme Assay at 1 mM ATP: Test arti... -
Tyrosine-protein kinase JAK3 IC50 = 81.6 nM 7.09 JAK Caliper Enzyme Assay: Test article was solubilized in dimethyl sulfoxide (DM... -
Tyrosine-protein kinase JAK3 IC50 = 81.6 nM 7.09 Caliper Enzyme Assay (4 mM ATP): JAK Caliper Enzyme Assay at 1 mM ATP: Test arti... -

Literature References

PubMed DOI Target Context # Activities
28139931 10.1021/acs.jmedchem.6b01694 Tyrosine-protein kinase JAK3 1
28139931 10.1021/acs.jmedchem.6b01694 Unchecked 1

Data from ChEMBL 36 via Core Engine