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Compound Detail

CHEMBL387629

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CN(C)c1ccc(C#Cc2ncnc(NCCc3c[nH]cn3)c2-c2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL387629
Phase Preclinical
Structure Type MOL
InChI Key HCSPMMMGFIPPMD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.9
MW (Da)
4.64
ALogP
5
HBA
2
HBD
69.7
PSA (Ų)
0.43
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 C25H23ClN6
MW 442.95
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 IC50 7.1 7.1 80.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 80.0 nM 7.1 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