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Compound Detail

CHEMBL150978

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CN(C)c1ccc(-c2nc3ncnc(N)c3cc2-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL150978
Phase Preclinical
Structure Type MOL
InChI Key GKBWGMHGJMOLAZ-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
4.01
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N5
MW 341.42
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.67

Activity Summary

IC50 4 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL2384
 IC50 6.46 6.46 350.0 1
Adenosine kinase
CHEMBL3589
 IC50 6.46 6.0333 350.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 350.0 nM 6.46 Inhibition adenosine kinase activity in rat brain in vitro 14613327
Adenosine kinase IC50 = 350.0 nM 6.46 Inhibitory concentration against Adenosine Kinase (enzyme) 15911258
Adenosine kinase IC50 = 1500.0 nM 5.82 Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells 14613327
Adenosine kinase IC50 = 1500.0 nM 5.82 Inhibitory concentration against Adenosine Kinase (intact cells) 15911258

Literature References

PubMed DOI Target Context # Activities
14613327 10.1021/jm030327l Adenosine kinase 2
15911258 10.1016/j.bmcl.2005.03.098 Adenosine kinase 2

Data from ChEMBL 36 via Core Engine