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Compound Detail

CHEMBL216119

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CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216119
Phase Preclinical
Structure Type MOL
InChI Key VXXLDNDRHRHGOU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
3.19
ALogP
4
HBA
1
HBD
55.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N4
MW 314.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.73

Activity Summary

IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 IC50 7.7 7.7 20.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 20.0 nM 7.7 Inhibition of human cytosolic AK 17154503
Adenosine kinase IC50 = 20.0 nM 7.7 Inhibition of cytosolic adenosine kinase 17197188

Literature References

PubMed DOI Target Context # Activities
17197188 10.1016/j.bmc.2006.12.029 Adenosine kinase 2
17154503 10.1021/jm060189a Adenosine kinase 1

Data from ChEMBL 36 via Core Engine