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Compound Detail

CHEMBL8040

8-AMINOGUANINE
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Nc1nc2[nH]c(N)nc2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8040
Name 8-AMINOGUANINE
Phase Preclinical
Structure Type MOL
InChI Key WYDKPTZGVLTYPG-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

166.1
MW (Da)
-1.19
ALogP
5
HBA
4
HBD
126.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H6N6O
MW 166.14
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness -0.07

Activity Summary

IC50 6 meas. best 6.22
Ki 5 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Purine nucleoside phosphorylase
CHEMBL2395
 Ki 7.0 7.0 100.0 1
Purine nucleoside phosphorylase
CHEMBL4338
 Ki 6.7 6.4 200.0 2
Purine nucleoside phosphorylase
CHEMBL4338
 IC50 6.22 6.015 600.0 2
Purine nucleoside phosphorylase
CHEMBL2935
 Ki 6.17 6.09 680.6 2
MOLT-4
CHEMBL614177
 IC50 5.8 5.715 1600.0 2
Purine nucleoside phosphorylase
CHEMBL2935
 IC50 5.64 5.64 2299.0 1
Unchecked
CHEMBL612545
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Purine nucleoside phosphorylase Ki = 100.0 nM 7.0 Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (P... 8057293
Purine nucleoside phosphorylase Ki = 200.0 nM 6.7 Binding affinity to PNP (unknown origin) assessed as inhibition constant by fluo... 38701712
Purine nucleoside phosphorylase IC50 = 600.0 nM 6.22 Compound was tested for inhibition of purine nucleoside phosphorylase using huma... 3093681
Purine nucleoside phosphorylase Ki = 680.6 nM 6.17 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase Ki = 800.0 nM 6.1 PNP activity in human RBC 8478902
Purine nucleoside phosphorylase Ki = 982.0 nM 6.01 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase IC50 = 1550.0 nM 5.81 Compound was evaluated for 50% inhibition of purine nucleoside phosphorylase act... 3091835
MOLT-4 IC50 = 1600.0 nM 5.8 Compound was tested for inhibition of MOLT-4 cell growth using human lymphoblast... 3093681
Purine nucleoside phosphorylase IC50 = 2299.0 nM 5.64 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
MOLT-4 IC50 = 2350.0 nM 5.63 Cytotoxicity was evaluated against human MOLT-4 T-lymphoblasts (presence of 10 u... 3091835
Unchecked IC50 = 27000.0 nM 4.57 Inhibition of rat aortic smooth muscle cell GCH1 expressed in Escherichia coli a... -

Literature References

PubMed DOI Target Context # Activities
10395483 10.1021/jm990037y Purine nucleoside phosphorylase 5
3093681 10.1021/jm00160a040 MOLT-4 2
3093681 10.1021/jm00160a040 NON-PROTEIN TARGET 2
8057293 10.1021/jm00041a027 Purine nucleoside phosphorylase 2
3091835 10.1021/jm00159a045 MOLT-4 2
3091835 10.1021/jm00159a045 Homo sapiens 2
3093681 10.1021/jm00160a040 Purine nucleoside phosphorylase 1
3093681 10.1021/jm00160a040 L1210 1
8478902 10.1021/jm00060a010 Purine nucleoside phosphorylase 1
3091835 10.1021/jm00159a045 Purine nucleoside phosphorylase 1
38701712 10.1016/j.ejmech.2024.116437 Purine nucleoside phosphorylase 1

Data from ChEMBL 36 via Core Engine