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Compound Detail

CHEMBL454743

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O=c1[nH]cnc2c(CN3C[C@@H](CO)[C@H](O)C3)c[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454743
Phase Preclinical
Structure Type MOL
InChI Key AFNHHLILYQEHKK-DTWKUNHWSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
-0.96
ALogP
5
HBA
4
HBD
105.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H16N4O3
MW 264.29
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.02

Activity Summary

Ki 8 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Purine nucleoside phosphorylase
CHEMBL4338
 Ki 9.42 7.9275 0.4 4
Purine nucleoside phosphorylase
CHEMBL5648
 Ki 9.17 7.715 0.7 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Purine nucleoside phosphorylase Ki = 0.38 nM 9.42 Inhibition of human purine nucleoside phosphorylase assessed as slow onset inhib... 18800772
Purine nucleoside phosphorylase Ki = 0.38 nM 9.42 Inhibition of human PNP by xanthine-oxidase coupled assay 19170524
Purine nucleoside phosphorylase Ki = 0.68 nM 9.17 Inhibition of Plasmodium falciparum His-tagged PNP assessed as inhibitor constan... 30964283
Purine nucleoside phosphorylase Ki = 1.5 nM 8.82 Inhibition of Plasmodium falciparum His-tagged PNP assessed as inhibitor constan... 30964283
Purine nucleoside phosphorylase Ki = 80.0 nM 7.1 Inhibition of Plasmodium falciparum purine nucleoside phosphorylase by xanthine-... 18800772
Purine nucleoside phosphorylase Ki = 80.0 nM 7.1 Inhibition of human PNP assessed as inhibitor constant for enzyme-inhibitor-subs... 30964283
Purine nucleoside phosphorylase Ki = 1700.0 nM 5.77 Inhibition of Plasmodium falciparum purine nucleoside phosphorylase assessed as ... 18800772
Purine nucleoside phosphorylase Ki = 1700.0 nM 5.77 Inhibition of human PNP assessed as inhibitor constant for enzyme-inhibitor comp... 30964283

Literature References

PubMed DOI Target Context # Activities
30964283 10.1021/acs.jmedchem.9b00182 Purine nucleoside phosphorylase 4
18800772 10.1021/jm800792b Purine nucleoside phosphorylase 3
19170524 10.1021/jm801421q Purine nucleoside phosphorylase 1

Data from ChEMBL 36 via Core Engine