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Compound Detail

CHEMBL435085

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Nc1nc(O)c2[nH]cc(CN3CC(O)[C@@H](CO)C3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435085
Phase Preclinical
Structure Type MOL
InChI Key GSPTUGDLYPMLCQ-GVHYBUMESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
-0.97
ALogP
7
HBA
5
HBD
131.5
PSA (Ų)
0.49
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 C12H17N5O3
MW 279.30
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.04

Activity Summary

Ki 2 meas. best 9.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Purine nucleoside phosphorylase
CHEMBL4338
 Ki 9.79 9.79 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Purine nucleoside phosphorylase Ki = 0.163 nM 9.79 Binding affinity towards Human Purine Nucleoside Phosphorylase was reported 14613329

Literature References

PubMed DOI Target Context # Activities
14613329 10.1021/jm030305z Purine nucleoside phosphorylase 2

Data from ChEMBL 36 via Core Engine