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Compound Detail

CHEMBL225877

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CC(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225877
Phase Preclinical
Structure Type MOL
InChI Key VETHWUHPHVWYGZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

347.9
MW (Da)
4.90
ALogP
3
HBA
1
HBD
51.8
PSA (Ų)
0.67
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 C21H18ClN3
MW 347.85
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.67

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 50.0 nM 7.3 Inhibition of cytosolic adenosine kinase 17197188

Literature References

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

Data from ChEMBL 36 via Core Engine