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Compound Detail

CHEMBL168574

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CC(c1ccccc1Br)c1cc(-c2ccc(N3CCOCC3)nc2)nc2ncnc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL168574
Phase Preclinical
Structure Type MOL
InChI Key HHWKPCVJLZMIDJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

491.4
MW (Da)
4.42
ALogP
7
HBA
1
HBD
90.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23BrN6O
MW 491.39
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.29

Activity Summary

IC50 2 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL2384
 IC50 9.6 8.56 0.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 0.25 nM 9.6 Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation as... 11140740
Adenosine kinase IC50 = 30.0 nM 7.52 Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation ... 11140740

Literature References

PubMed DOI Target Context # Activities
11140740 10.1016/s0960-894x(00)00602-8 Adenosine kinase 2
11140740 10.1016/s0960-894x(00)00602-8 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine