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Compound Detail

CHEMBL168214

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CN(C)c1ccc(-c2cc(-c3cccc(C(F)(F)F)c3)c3c(N)ncnc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL168214
Phase Preclinical
Structure Type MOL
InChI Key LPLWRKUKLKHHRJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
5.03
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.51
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18F3N5
MW 409.42
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.09

Activity Summary

IC50 2 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL2384
 IC50 7.44 7.045 36.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 36.0 nM 7.44 Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation as... 11140740
Adenosine kinase IC50 = 225.0 nM 6.65 Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation ... 11140740

Literature References

PubMed DOI Target Context # Activities
11140740 10.1016/s0960-894x(00)00602-8 Adenosine kinase 2

Data from ChEMBL 36 via Core Engine