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Compound Detail

CHEMBL189632

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CCCCCc1cc2c(N)ncnc2nc1-c1ccc(N(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189632
Phase Preclinical
Structure Type MOL
InChI Key ILHQNMFCHYGZCS-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

335.5
MW (Da)
4.07
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N5
MW 335.46
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.50

Activity Summary

IC50 2 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 IC50 7.52 6.84 30.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 30.0 nM 7.52 Inhibitory concentration against Adenosine Kinase (enzyme) 15911258
Adenosine kinase IC50 = 700.0 nM 6.16 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