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Compound Detail

CHEMBL461527

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CSC[C@@]1(F)CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461527
Phase Preclinical
Structure Type MOL
InChI Key KADOMGHMEULJSO-ZANVPECISA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
0.50
ALogP
5
HBA
3
HBD
85.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17FN4O2S
MW 312.37
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.43

Activity Summary

Ki 2 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Purine nucleoside phosphorylase
CHEMBL4338
 Ki 8.85 8.545 1.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Purine nucleoside phosphorylase Ki = 1.4 nM 8.85 Initial binding affinity to human PNP His257Gly mutant 18778937
Purine nucleoside phosphorylase Ki = 5.8 nM 8.24 Initial binding affinity to wild type human PNP 18778937

Literature References

PubMed DOI Target Context # Activities
18778937 10.1016/j.bmcl.2008.08.047 Purine nucleoside phosphorylase 6
18778937 10.1016/j.bmcl.2008.08.047 Unchecked 1

Data from ChEMBL 36 via Core Engine