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Compound Detail

CHEMBL81839

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N#CCC(c1cccc(Cl)c1)c1c[nH]c2c(O)nc(N)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL81839
Phase Preclinical
Structure Type MOL
InChI Key OHFLESATPONDTK-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

313.8
MW (Da)
2.94
ALogP
5
HBA
3
HBD
111.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12ClN5O
MW 313.75
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.78

Activity Summary

IC50 5 meas. best 7.96
Ki 3 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Purine nucleoside phosphorylase
CHEMBL2935
 Ki 8.34 8.15 4.6 2
Purine nucleoside phosphorylase
CHEMBL2215
 Ki 8.3 8.3 5.0 1
Purine nucleoside phosphorylase
CHEMBL2395
 IC50 7.96 7.96 11.0 1
Purine nucleoside phosphorylase
CHEMBL4338
 IC50 7.96 6.89 11.0 2
Unchecked
CHEMBL612545
 IC50 7.96 7.96 11.0 1
Purine nucleoside phosphorylase
CHEMBL2935
 IC50 7.79 7.79 16.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Purine nucleoside phosphorylase Ki = 4.6 nM 8.34 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase Ki = 5.0 nM 8.3 Binding affinity against Purine nucleoside Phosphorylase from calf spleen 8254607
Purine nucleoside phosphorylase IC50 = 11.0 nM 7.96 Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4 8254607
Purine nucleoside phosphorylase IC50 = 11.0 nM 7.96 Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (P... 8057293
Unchecked IC50 = 11.0 nM 7.96 Inhibition of Calf PNP 38701712
Purine nucleoside phosphorylase Ki = 10.9 nM 7.96 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase IC50 = 16.3 nM 7.79 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase IC50 = 1500.0 nM 5.82 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 4
8057293 10.1021/jm00041a027 Purine nucleoside phosphorylase 2
38701712 10.1016/j.ejmech.2024.116437 Unchecked 1

Data from ChEMBL 36 via Core Engine