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Compound Detail

CHEMBL169457

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Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(Cc3ccccc3Br)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL169457
Phase Preclinical
Structure Type MOL
InChI Key KYMQTVHICOVNGN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

477.4
MW (Da)
3.86
ALogP
7
HBA
1
HBD
90.0
PSA (Ų)
0.48
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 C23H21BrN6O
MW 477.37
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.29

Activity Summary

IC50 2 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL2384
 IC50 9.77 8.625 0.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 0.17 nM 9.77 Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation as... 11140740
Adenosine kinase IC50 = 33.0 nM 7.48 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