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Compound Detail

CHEMBL79132

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Nc1nc(O)c2[nH]cc([C@H](CC(=O)O)c3cccc(Cl)c3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL79132
Phase Preclinical
Structure Type MOL
InChI Key YDWZQOZLILLLMU-SECBINFHSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

332.8
MW (Da)
2.51
ALogP
5
HBA
4
HBD
125.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13ClN4O3
MW 332.75
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.36

Activity Summary

IC50 4 meas. best 6.8
Ki 2 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Purine nucleoside phosphorylase
CHEMBL2935
 Ki 7.17 7.0 67.7 2
Purine nucleoside phosphorylase
CHEMBL4338
 IC50 6.8 6.425 160.0 2
Unchecked
CHEMBL612545
 IC50 6.8 6.8 160.0 1
Purine nucleoside phosphorylase
CHEMBL2935
 IC50 6.61 6.61 245.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Purine nucleoside phosphorylase Ki = 67.7 nM 7.17 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase Ki = 148.8 nM 6.83 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase IC50 = 160.0 nM 6.8 Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4 8254607
Unchecked IC50 = 160.0 nM 6.8 Inhibition of Calf PNP 38701712
Purine nucleoside phosphorylase IC50 = 245.1 nM 6.61 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase IC50 = 900.0 nM 6.05 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
8254607 10.1021/jm00076a004 Purine nucleoside phosphorylase 3
38701712 10.1016/j.ejmech.2024.116437 Unchecked 1

Data from ChEMBL 36 via Core Engine