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Compound Detail

CHEMBL225833

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Nc1ncnc(C#Cc2ccc(N3CCOCC3)cc2)c1-c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225833
Phase Preclinical
Structure Type MOL
InChI Key HWNGYLBVCIQCSH-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.9
MW (Da)
3.62
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.68
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 C22H19ClN4O
MW 390.87
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.16

Activity Summary

IC50 2 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 IC50 7.77 7.165 17.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 17.0 nM 7.77 Inhibition of cytosolic adenosine kinase 17197188
Adenosine kinase IC50 = 275.0 nM 6.56 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 Mus musculus 1
17197188 10.1016/j.bmc.2006.12.029 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine