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Compound Detail

CHEMBL612205

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

Basic Information

ChEMBL ID CHEMBL612205
Phase Preclinical
Structure Type MOL
InChI Key VKPXTCPZJAYKOY-RMXRYUSWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

377.1
MW (Da)
-0.35
ALogP
8
HBA
3
HBD
119.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H12IN5O3
MW 377.14
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.43

Activity Summary

Ki 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 Ki 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 Ki = 170.0 nM 6.77 Inhibition of human placental adenosine kinase 8230132

Literature References

PubMed DOI Target Context # Activities
8230132 10.1021/jm00074a024 Adenosine kinase 3
8230132 10.1021/jm00074a024 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine