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Compound Detail

CHEMBL3114778

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O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCNc2cnccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3114778
Phase Preclinical
Structure Type MOL
InChI Key KGJWKDFUFAXPGB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
2.93
ALogP
7
HBA
4
HBD
121.0
PSA (Ų)
0.25
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20N6O3
MW 440.46
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.39 6.39 408.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 408.0 nM 6.39 Inhibition of JAK3 (unknown origin) 24461299

Literature References

PubMed DOI Target Context # Activities
24461299 10.1016/j.bmcl.2014.01.001 Tyrosine-protein kinase JAK3 1

Data from ChEMBL 36 via Core Engine