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Compound Detail

CHEMBL95721

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CC[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95721
Phase Preclinical
Structure Type MOL
InChI Key GTVNVNVXUOYNCL-WOUKDFQISA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

343.2
MW (Da)
0.81
ALogP
7
HBA
3
HBD
106.4
PSA (Ų)
0.74
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 C12H15BrN4O3
MW 343.18
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.77

Activity Summary

IC50 3 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 IC50 6.3 6.3 500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 500.0 nM 6.3 Inhibition of human adenosine kinase activity 11958989
Adenosine kinase IC50 = 500.0 nM 6.3 Inhibition of recombinant human adenosine kinase 10956196

Literature References

PubMed DOI Target Context # Activities
11958989 10.1016/s0960-894x(02)00042-2 Adenosine kinase 2
10956196 10.1021/jm000024g Adenosine kinase 1
18359230 10.1016/j.bmc.2008.03.027 Adenosine kinase 1

Data from ChEMBL 36 via Core Engine