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Compound Detail

CHEMBL427272

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CNc1ncnc(C#Cc2ccc(N(C)C)cc2)c1-c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL427272
Phase Preclinical
Structure Type MOL
InChI Key UAQOCHTWLVMMRR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

362.9
MW (Da)
4.30
ALogP
4
HBA
1
HBD
41.0
PSA (Ų)
0.70
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 C21H19ClN4
MW 362.86
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.05

Activity Summary

IC50 2 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 IC50 7.85 7.155 14.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 14.0 nM 7.85 Inhibition of cytosolic adenosine kinase 17197188
Adenosine kinase IC50 = 350.0 nM 6.46 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