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Compound Detail

CHEMBL299952

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Nc1nc(O)c2[nH]cc(CC3CCCCC3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299952
Phase Preclinical
Structure Type MOL
InChI Key ZEWVUZXPYBZKSJ-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
2.37
ALogP
4
HBA
3
HBD
87.8
PSA (Ų)
0.76
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 C13H18N4O
MW 246.31
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.03

Activity Summary

IC50 6 meas. best 7.68
Ki 2 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Purine nucleoside phosphorylase
CHEMBL2935
 Ki 8.19 8.035 6.4 2
Purine nucleoside phosphorylase
CHEMBL2935
 IC50 7.68 6.8967 21.0 3
Purine nucleoside phosphorylase
CHEMBL4338
 IC50 7.33 6.505 47.0 2
Unchecked
CHEMBL612545
 IC50 7.33 7.33 47.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Purine nucleoside phosphorylase Ki = 6.4 nM 8.19 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase Ki = 13.2 nM 7.88 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase IC50 = 21.0 nM 7.68 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase IC50 = 47.0 nM 7.33 In vitro inhibition of purine nucleoside phosphorylase from calf spleen in 1 mM ... 8515423
Purine nucleoside phosphorylase IC50 = 47.0 nM 7.33 Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4 8254607
Unchecked IC50 = 47.0 nM 7.33 Inhibition of Calf PNP 38701712
Purine nucleoside phosphorylase IC50 = 2100.0 nM 5.68 Inhibition of purine nucleoside phosphorylase from calf spleen in 50 mM phosphat... 8515423
Purine nucleoside phosphorylase IC50 = 2100.0 nM 5.68 Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4 8254607

Literature References

PubMed DOI Target Context # Activities
10395483 10.1021/jm990037y Purine nucleoside phosphorylase 5
8515423 10.1021/jm00065a007 Purine nucleoside phosphorylase 3
8254607 10.1021/jm00076a004 Purine nucleoside phosphorylase 3
38701712 10.1016/j.ejmech.2024.116437 Unchecked 1

Data from ChEMBL 36 via Core Engine