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Compound Detail

CHEMBL54489

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Nc1nc(O)c2[nH]cc(C3CCCCC3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54489
Phase Preclinical
Structure Type MOL
InChI Key ROKDRQZSBSPKDT-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

232.3
MW (Da)
2.29
ALogP
4
HBA
3
HBD
87.8
PSA (Ų)
0.70
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 C12H16N4O
MW 232.29
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.06

Activity Summary

IC50 4 meas. best 8.89
Ki 2 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.89 8.89 1.3 1
Purine nucleoside phosphorylase
CHEMBL2935
 Ki 6.48 6.475 332.7 2
Purine nucleoside phosphorylase
CHEMBL2935
 IC50 6.19 6.04 640.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.3 nM 8.89 Inhibition of Calf PNP 38701712
Purine nucleoside phosphorylase Ki = 332.7 nM 6.48 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase Ki = 335.3 nM 6.47 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase IC50 = 640.0 nM 6.19 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase IC50 = 1300.0 nM 5.89 In vitro inhibition of purine nucleoside phosphorylase from calf spleen in 1 mM ... 8515423

Literature References

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

Data from ChEMBL 36 via Core Engine