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Compound Detail

CHEMBL342959

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NC[C@@H]1O[C@@H](n2nc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL342959
Phase Preclinical
Structure Type MOL
InChI Key LTTBFVDMHCIDPM-XACQPZLCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

345.2
MW (Da)
-1.25
ALogP
9
HBA
4
HBD
145.3
PSA (Ų)
0.53
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 C10H13BrN6O3
MW 345.16
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.32

Activity Summary

IC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 170.0 nM 6.77 Inhibitory activity against human recombinant adenosine kinase 14561094

Literature References

PubMed DOI Target Context # Activities
14561094 10.1021/jm030230z Adenosine kinase 1

Data from ChEMBL 36 via Core Engine