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Compound Detail

CHEMBL310202

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Nc1nc2c(Cc3ccccc3)c[nH]c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310202
Phase Preclinical
Structure Type MOL
InChI Key ZBEJFMQAPZKPCM-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

240.3
MW (Da)
1.42
ALogP
3
HBA
3
HBD
87.6
PSA (Ų)
0.63
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 C13H12N4O
MW 240.27
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.05

Activity Summary

IC50 8 meas. best 7.78
Ki 2 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Purine nucleoside phosphorylase
CHEMBL2935
 Ki 8.44 8.2 3.6 2
Purine nucleoside phosphorylase
CHEMBL2935
 IC50 7.78 7.25 16.5 3
Purine nucleoside phosphorylase
CHEMBL2395
 IC50 7.29 7.29 51.0 1
Purine nucleoside phosphorylase
CHEMBL4338
 IC50 7.29 7.0633 51.0 3
Unchecked
CHEMBL612545
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Purine nucleoside phosphorylase Ki = 3.6 nM 8.44 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase Ki = 11.0 nM 7.96 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase IC50 = 16.5 nM 7.78 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase IC50 = 51.0 nM 7.29 Inhibition of purine nucleoside phosphorylase against the enzyme from calf splee... 8421291
Purine nucleoside phosphorylase IC50 = 51.0 nM 7.29 Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4 8254607
Purine nucleoside phosphorylase IC50 = 51.0 nM 7.29 Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (P... 8057293
Purine nucleoside phosphorylase IC50 = 60.0 nM 7.22 Inhibition of human purine nucleoside phosphorylase 20129792
Purine nucleoside phosphorylase IC50 = 210.0 nM 6.68 Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme f... 8421291
Purine nucleoside phosphorylase IC50 = 210.0 nM 6.68 Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4 8254607
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of Schistosoma mansoni purine nucleoside phosphorylase 20129792

Literature References

PubMed DOI Target Context # Activities
10395483 10.1021/jm990037y Purine nucleoside phosphorylase 5
8421291 10.1021/jm00053a008 Purine nucleoside phosphorylase 3
8254607 10.1021/jm00076a004 Purine nucleoside phosphorylase 3
8057293 10.1021/jm00041a027 Purine nucleoside phosphorylase 2
20129792 10.1016/j.bmc.2010.01.022 Unchecked 2
20129792 10.1016/j.bmc.2010.01.022 Purine nucleoside phosphorylase 1

Data from ChEMBL 36 via Core Engine