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Compound Detail

CHEMBL147390

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CN(C)c1ccc(-c2nc3ncnc(N)c3c(-c3cccc(Br)c3)c2C2CCCCC2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147390
Phase Preclinical
Structure Type MOL
InChI Key FAJYEYOAVFDHOL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

503.4
MW (Da)
6.21
ALogP
6
HBA
1
HBD
80.8
PSA (Ų)
0.36
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27BrN6
MW 503.45
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL2384
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 300.0 nM 6.52 Inhibition adenosine kinase activity in rat brain in vitro 14613327

Literature References

PubMed DOI Target Context # Activities
14613327 10.1021/jm030327l Adenosine kinase 2

Data from ChEMBL 36 via Core Engine