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Compound Detail

CHEMBL310364

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Nc1nc2c(Cc3cccc(Cl)c3)c[nH]c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310364
Phase Preclinical
Structure Type MOL
InChI Key CULKYGOMWFATON-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

274.7
MW (Da)
2.08
ALogP
3
HBA
3
HBD
87.6
PSA (Ų)
0.67
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 C13H11ClN4O
MW 274.71
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.53

Activity Summary

IC50 9 meas. best 7.7
Ki 2 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Purine nucleoside phosphorylase
CHEMBL2935
 Ki 8.37 8.045 4.3 2
Purine nucleoside phosphorylase
CHEMBL2935
 IC50 7.7 7.37 20.0 3
Purine nucleoside phosphorylase
CHEMBL4338
 IC50 7.7 7.38 20.0 4
CCRF-CEM
CHEMBL382
 IC50 6.4 6.4 400.0 1
Unchecked
CHEMBL612545
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Purine nucleoside phosphorylase Ki = 4.3 nM 8.37 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase Ki = 18.9 nM 7.72 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase IC50 = 20.0 nM 7.7 Inhibition of purine nucleoside phosphorylase against the enzyme from calf splee... 8421291
Purine nucleoside phosphorylase IC50 = 20.0 nM 7.7 Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4 8254607
Purine nucleoside phosphorylase IC50 = 20.0 nM 7.7 Inhibition of human erythrocyte PNP 38701712
Purine nucleoside phosphorylase IC50 = 25.8 nM 7.59 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase IC50 = 50.0 nM 7.3 Inhibition of human purine nucleoside phosphorylase 20129792
Purine nucleoside phosphorylase IC50 = 150.0 nM 6.82 Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme f... 8421291
Purine nucleoside phosphorylase IC50 = 150.0 nM 6.82 Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4 8254607
CCRF-CEM IC50 = 400.0 nM 6.4 Cytotoxicity against human CCRF-CEM cells assessed as inhibition of cell growth ... 38701712
Unchecked IC50 = 500.0 nM 6.3 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
20129792 10.1016/j.bmc.2010.01.022 Unchecked 2
20129792 10.1016/j.bmc.2010.01.022 Purine nucleoside phosphorylase 1
38701712 10.1016/j.ejmech.2024.116437 Purine nucleoside phosphorylase 1
38701712 10.1016/j.ejmech.2024.116437 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine