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Compound Detail

CHEMBL498940

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

Basic Information

ChEMBL ID CHEMBL498940
Phase Preclinical
Structure Type MOL
InChI Key VFUSATHXTREUCA-UFBFGSQYSA-N
2
Targets
8
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
-0.87
ALogP
5
HBA
4
HBD
105.2
PSA (Ų)
0.59
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 C12H15FN4O3
MW 282.27
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.13

Activity Summary

Ki 8 meas. best 10.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Purine nucleoside phosphorylase
CHEMBL4338
 Ki 10.49 9.8625 0.0 4
Purine nucleoside phosphorylase
CHEMBL5648
 Ki 8.58 8.0925 2.6 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.25 hr Mus musculus
T1/2 20.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Purine nucleoside phosphorylase Ki = 0.032 nM 10.49 Inhibition of human purine nucleoside phosphorylase by xanthine-oxidase coupled ... 18800772
Purine nucleoside phosphorylase Ki = 0.066 nM 10.18 Inhibition of human purine nucleoside phosphorylase by xanthine-oxidase coupled ... 18800772
Purine nucleoside phosphorylase Ki = 0.33 nM 9.48 Inhibition of human purine nucleoside phosphorylase assessed as slow onset inhib... 18800772
Purine nucleoside phosphorylase Ki = 0.5 nM 9.3 Inhibition of human purine nucleoside phosphorylase assessed as slow onset inhib... 18800772
Purine nucleoside phosphorylase Ki = 2.63 nM 8.58 Inhibition of Plasmodium falciparum purine nucleoside phosphorylase by xanthine-... 18800772
Purine nucleoside phosphorylase Ki = 3.6 nM 8.44 Inhibition of Plasmodium falciparum purine nucleoside phosphorylase by xanthine-... 18800772
Purine nucleoside phosphorylase Ki = 19.0 nM 7.72 Inhibition of Plasmodium falciparum purine nucleoside phosphorylase assessed as ... 18800772
Purine nucleoside phosphorylase Ki = 23.3 nM 7.63 Inhibition of Plasmodium falciparum purine nucleoside phosphorylase assessed as ... 18800772

Literature References

PubMed DOI Target Context # Activities
18800772 10.1021/jm800792b Purine nucleoside phosphorylase 8
18800772 10.1021/jm800792b Mus musculus 5

Data from ChEMBL 36 via Core Engine