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Compound Detail

CHEMBL4557507

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C=CC(=O)N1CCN(c2cccc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4557507
Phase Preclinical
Structure Type MOL
InChI Key PAKRXUPCFIIXRZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
2.57
ALogP
4
HBA
2
HBD
85.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N4O3
MW 426.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.33

Activity Summary

IC50 1 meas. best 6.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.63 6.63 232.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 232.0 nM 6.63 Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed ... 30615446

Literature References

PubMed DOI Target Context # Activities
30615446 10.1021/acs.jmedchem.8b01823 Tyrosine-protein kinase JAK3 2

Data from ChEMBL 36 via Core Engine