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Compound Detail

CHEMBL426992

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CN(C)c1ccc(-c2nc3ncnc(N)c3cc2Cc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL426992
Phase Preclinical
Structure Type MOL
InChI Key YLEOEWIGCWPIKB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
3.93
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.60
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 C22H21N5
MW 355.45
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.64

Activity Summary

IC50 2 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 IC50 6.94 6.565 114.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 114.0 nM 6.94 Inhibitory concentration against Adenosine Kinase (enzyme) 15911258
Adenosine kinase IC50 = 650.0 nM 6.19 Inhibitory concentration against Adenosine Kinase (intact cells) 15911258

Literature References

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

Data from ChEMBL 36 via Core Engine