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Compound Detail

CHEMBL56593

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Nc1nc(O)c2[nH]cc(CC3CCCC3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56593
Phase Preclinical
Structure Type MOL
InChI Key YFJGSWQEEMSQEI-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

232.3
MW (Da)
1.98
ALogP
4
HBA
3
HBD
87.8
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 C12H16N4O
MW 232.29
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.01

Activity Summary

IC50 4 meas. best 7.7
Ki 2 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Purine nucleoside phosphorylase
CHEMBL2935
 Ki 8.21 8.125 6.2 2
Purine nucleoside phosphorylase
CHEMBL2935
 IC50 7.7 6.9967 20.2 3
Purine nucleoside phosphorylase
CHEMBL2395
 IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Purine nucleoside phosphorylase Ki = 6.2 nM 8.21 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase Ki = 9.1 nM 8.04 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase IC50 = 20.2 nM 7.7 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase IC50 = 29.0 nM 7.54 In vitro inhibition of purine nucleoside phosphorylase from calf spleen in 1 mM ... 8515423
Purine nucleoside phosphorylase IC50 = 29.0 nM 7.54 Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (P... 8057293
Purine nucleoside phosphorylase IC50 = 1800.0 nM 5.75 Inhibition of purine nucleoside phosphorylase from calf spleen in 50 mM phosphat... 8515423

Literature References

PubMed DOI Target Context # Activities
10395483 10.1021/jm990037y Purine nucleoside phosphorylase 5
8515423 10.1021/jm00065a007 Purine nucleoside phosphorylase 3
8057293 10.1021/jm00041a027 Purine nucleoside phosphorylase 2

Data from ChEMBL 36 via Core Engine