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Compound Detail

CHEMBL346622

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COC(=O)Cc1c(-c2cccs2)nc2ncnc(N)c2c1-c1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL346622
Phase Preclinical
Structure Type MOL
InChI Key QHGWHYZVJHJJSE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.3
MW (Da)
4.48
ALogP
7
HBA
1
HBD
91.0
PSA (Ų)
0.46
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 C20H15BrN4O2S
MW 455.34
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.92

Activity Summary

IC50 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL2384
 IC50 8.52 8.52 3.0 1
Adenosine kinase
CHEMBL3589
 IC50 6.79 6.79 163.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 3.0 nM 8.52 Inhibition adenosine kinase activity in rat brain in vitro 14613327
Adenosine kinase IC50 = 163.0 nM 6.79 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