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Compound Detail

CHEMBL435646

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CCCCCc1c(-c2ccc(N(C)C)nc2)nc2ncnc(N)c2c1-c1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435646
Phase Preclinical
Structure Type MOL
InChI Key LFYOZWNGKIRTMY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

491.4
MW (Da)
5.90
ALogP
6
HBA
1
HBD
80.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27BrN6
MW 491.44
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.76

Activity Summary

IC50 2 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL2384
 IC50 7.26 7.26 55.0 1
Adenosine kinase
CHEMBL3589
 IC50 6.2 6.2 625.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 55.0 nM 7.26 Inhibition adenosine kinase activity in rat brain in vitro 14613327
Adenosine kinase IC50 = 625.0 nM 6.2 Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells 14613327

Literature References

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

Data from ChEMBL 36 via Core Engine