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Compound Detail

CHEMBL473922

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Nc1nc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL473922
Phase Preclinical
Structure Type MOL
InChI Key KBIDJCVAURJXFG-PVEDRDFWSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
-2.44
ALogP
7
HBA
7
HBD
160.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H15N5O4
MW 281.27
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 1.12

Activity Summary

Ki 13 meas. best 10.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Purine nucleoside phosphorylase
CHEMBL4338
 Ki 10.54 10.1225 0.0 8
Purine nucleoside phosphorylase
CHEMBL2935
 Ki 10.52 10.52 0.0 2
Purine nucleoside phosphorylase
CHEMBL4523389
 Ki 9.05 9.05 0.9 1
Purine nucleoside phosphorylase
CHEMBL5648
 Ki 9.05 9.05 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Purine nucleoside phosphorylase Ki = 0.029 nM 10.54 Inhibitory activity of compound against human purine nucleoside phosphorylase (P... 12502369
Purine nucleoside phosphorylase Ki = 0.03 nM 10.52 Inhibitory activity of compound against bovine purine nucleoside phosphorylase (... 12502369
Purine nucleoside phosphorylase Ki = 0.03 nM 10.52 Inhibition of bovine spleen PNP using inosine as substrate by xanthine oxidase c... 30627387
Purine nucleoside phosphorylase Ki = 0.042 nM 10.38 Equilibrium dissociation constant determined against human purine nucleoside pho... 12852771
Purine nucleoside phosphorylase Ki = 0.042 nM 10.38 Dissociation constant against Human Purine Nucleoside Phosphorylase was reported 14613329
Purine nucleoside phosphorylase Ki = 0.042 nM 10.38 Inhibition of human PNP by xanthine-oxidase coupled assay 19170524
Purine nucleoside phosphorylase Ki = 0.042 nM 10.38 Inhibition of human PNP using inosine as substrate by xanthine oxidase coupled a... 30627387
Purine nucleoside phosphorylase Ki = 0.042 nM 10.38 Binding affinity to human PNP assessed as inhibition constant by TR-FRET assay 38701712
Purine nucleoside phosphorylase Ki = 0.54 nM 9.27 Inhibition of human purine nucleoside phosphorylase; Initial rate. 12852771
Purine nucleoside phosphorylase Ki = 0.54 nM 9.27 Binding affinity towards Human Purine Nucleoside Phosphorylase was reported 14613329
Purine nucleoside phosphorylase Ki = 0.9 nM 9.05 Inhibition of Plasmodium falciparum His-tagged PNP assessed as inhibitor constan... 30964283
Purine nucleoside phosphorylase Ki = 0.9 nM 9.05 Binding affinity to Plasmodium falciparum 3D7 PNP assessed as inhibition constan... 38701712

Literature References

PubMed DOI Target Context # Activities
12502369 10.1021/jm0203332 Purine nucleoside phosphorylase 4
30964283 10.1021/acs.jmedchem.9b00182 Purine nucleoside phosphorylase 4
12852771 10.1021/jm030145r Purine nucleoside phosphorylase 2
14613329 10.1021/jm030305z Purine nucleoside phosphorylase 2
30627387 10.1039/C8MD00372F Purine nucleoside phosphorylase 2
38701712 10.1016/j.ejmech.2024.116437 Purine nucleoside phosphorylase 2
19170524 10.1021/jm801421q Purine nucleoside phosphorylase 1

Data from ChEMBL 36 via Core Engine