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Compound Detail

CHEMBL4129559

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CN(C)C(=O)C(C#N)=Cc1cccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4129559
Phase Preclinical
Structure Type MOL
InChI Key FNZCAEZKPXGAGU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
5.08
ALogP
5
HBA
1
HBD
90.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N6O
MW 438.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.92

Activity Summary

IC50 1 meas. best 6.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.69 6.69 205.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 205.0 nM 6.69 Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculov... 29852068

Literature References

PubMed DOI Target Context # Activities
29852068 10.1021/acs.jmedchem.8b00571 Tyrosine-protein kinase JAK3 1

Data from ChEMBL 36 via Core Engine