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Compound Detail

CHEMBL225670

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CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225670
Phase Preclinical
Structure Type MOL
InChI Key FUZXTPRZAKOGLL-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

349.8
MW (Da)
3.24
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16ClN5
MW 349.83
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.20

Activity Summary

IC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 IC50 8.22 7.65 6.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 6.0 nM 8.22 Inhibition of cytosolic adenosine kinase 17197188
Adenosine kinase IC50 = 83.0 nM 7.08 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
17197188 10.1016/j.bmc.2006.12.029 Rattus norvegicus 2
17197188 10.1016/j.bmc.2006.12.029 Mus musculus 1

Data from ChEMBL 36 via Core Engine