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Compound Detail

CHEMBL225678

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CN(C)c1cc(N2CCOCC2)ncc1C#Cc1ncnc(N)c1-c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225678
Phase Preclinical
Structure Type MOL
InChI Key WBCZNAJOXXLCKM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
2.15
ALogP
9
HBA
1
HBD
98.9
PSA (Ų)
0.61
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 C24H24N6O3
MW 444.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.87

Activity Summary

IC50 2 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 IC50 7.14 6.905 72.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 72.0 nM 7.14 Inhibition of cytosolic adenosine kinase 17197188
Adenosine kinase IC50 = 215.0 nM 6.67 Inhibition of adenosine kinase in intact cells assessed as adenosine phosphoryla... 17197188

Literature References

PubMed DOI Target Context # Activities
17197188 10.1016/j.bmc.2006.12.029 Adenosine kinase 2

Data from ChEMBL 36 via Core Engine