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Compound Detail

CHEMBL145388

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

Basic Information

ChEMBL ID CHEMBL145388
Phase Preclinical
Structure Type MOL
InChI Key NTXUAWGNGBSCRS-FOYZEKKQSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

376.1
MW (Da)
0.26
ALogP
7
HBA
3
HBD
106.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H13IN4O3
MW 376.15
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.83

Activity Summary

IC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 IC50 6.4 6.4 400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 400.0 nM 6.4 Inhibitory activity against human recombinant adenosine kinase 14561094
Adenosine kinase IC50 = 400.0 nM 6.4 Inhibitory concentration against human recombinant adenosine kinase using [14C]A... 16190769

Literature References

PubMed DOI Target Context # Activities
14561094 10.1021/jm030230z Adenosine kinase 1
16190769 10.1021/jm0503650 Adenosine kinase 1

Data from ChEMBL 36 via Core Engine