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Compound Detail

CHEMBL225774

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Nc1ncnc(C#Cc2ccc([N+](=O)[O-])cc2)c1-c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225774
Phase Preclinical
Structure Type MOL
InChI Key XFBWVOFMEBKMQV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

350.8
MW (Da)
3.69
ALogP
5
HBA
1
HBD
94.9
PSA (Ų)
0.43
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 C18H11ClN4O2
MW 350.77
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 IC50 7.37 7.37 43.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 43.0 nM 7.37 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